___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node490.cluster Date: Thu Oct 27 04:13:17 2022 Arch: x86_64 Pid: 28817 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis Reference energy: -2812540.840561 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: 98.71 MiB Calculator: 433.36 MiB Density: 13.20 MiB Arrays: 4.20 MiB Localized functions: 7.84 MiB Mixer: 1.17 MiB Hamiltonian: 3.64 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 416.51 MiB Arrays psit_nG: 290.39 MiB Eigensolver: 124.01 MiB Projections: 1.01 MiB Projectors: 1.10 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 505 Number of bands in calculation: 413 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 413 bands from LCAO basis set O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198103 0.021527 20.150804 ( 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 0.001528 0.025811 23.373706 ( 0.0000, 0.0000, 0.0000) 9 O 3.193853 -0.007538 22.652301 ( 0.0000, 0.0000, 0.0000) 10 O 1.233758 1.568129 21.426230 ( 0.0000, 0.0000, 0.0000) 11 O 5.158988 1.575006 21.426413 ( 0.0000, 0.0000, 0.0000) 12 O 0.014549 0.055664 25.867832 ( 0.0000, 0.0000, 0.0000) 13 O 4.407485 1.537764 24.734559 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198534 3.124360 20.151488 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.006123 3.107831 23.383572 ( 0.0000, 0.0000, 0.0000) 23 O 3.196009 3.149959 22.547270 ( 0.0000, 0.0000, 0.0000) 24 O 1.237689 4.681451 21.417847 ( 0.0000, 0.0000, 0.0000) 25 O 5.163876 4.684427 21.416118 ( 0.0000, 0.0000, 0.0000) 26 O -0.021889 3.005230 25.866822 ( 0.0000, 0.0000, 0.0000) 27 O 4.398345 4.672294 24.667771 ( 0.0000, 0.0000, 0.0000) 28 O 2.004170 4.668652 24.658764 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196603 6.206313 20.141292 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.025503 6.243527 23.317564 ( 0.0000, 0.0000, 0.0000) 38 O 3.199144 6.228506 22.685257 ( 0.0000, 0.0000, 0.0000) 39 O 1.242281 7.805926 21.415607 ( 0.0000, 0.0000, 0.0000) 40 O 5.146769 7.801676 21.410115 ( 0.0000, 0.0000, 0.0000) 41 O -0.000754 6.219222 25.715233 ( 0.0000, 0.0000, 0.0000) 42 O 4.399428 7.763405 24.765576 ( 0.0000, 0.0000, 0.0000) 43 O 1.973486 7.763498 24.761909 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.005907 0.001886 21.461143 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199480 1.550003 21.407564 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191937 -0.011212 24.470037 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001217 1.567874 24.846271 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.004072 3.105635 21.486454 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200048 4.722090 21.450136 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001777 6.225110 21.470577 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195622 7.741103 21.417967 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188482 6.137762 25.080920 ( 0.0000, 0.0000, 0.0000) 68 O 3.201935 6.164496 26.705870 ( 0.0000, 0.0000, 0.0000) 69 O 1.994690 1.539481 24.738299 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.000457 7.733086 24.618819 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001337 4.725586 24.572276 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.194324 3.149810 24.498199 ( 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 04:14:31 +0.75 +inf -645.562904 3 1 +0.1731 iter: 2 04:15:25 -0.28 -1.00 -625.352724 37 1 +0.1158 iter: 3 04:16:20 -0.48 -1.02 -688.850347 37 1 +0.5690 iter: 4 04:17:14 -0.69 -0.98 -573.999036 37 1 +0.2919 iter: 5 04:18:09 -0.81 -1.10 -552.627275 38 1 +0.3232 iter: 6 04:19:03 -0.92 -1.21 -557.331682 31 1 +0.9207 iter: 7 04:19:57 -0.92 -1.20 -625.995109 36 1 +0.0037 iter: 8 04:20:51 -1.08 -1.10 -526.513272 36 1 +0.1407 iter: 9 04:21:46 -1.09 -1.34 -520.309853 3 1 +0.1920 iter: 10 04:22:40 -1.87 -1.42 -517.310152 3 1 +0.1514 iter: 11 04:23:34 -1.87 -1.46 -515.035059 3 1 +0.1671 iter: 12 04:24:29 -1.78 -1.50 -513.656160 4 1 +0.1584 iter: 13 04:25:23 -2.03 -1.55 -513.202951 3 1 +0.1615 iter: 14 04:26:18 -2.36 -1.58 -513.067435 4 1 +0.1786 iter: 15 04:27:12 -2.41 -1.60 -513.135496 3 1 +0.2128 iter: 16 04:28:06 -2.66 -1.62 -512.962994 4 1 +0.2078 iter: 17 04:29:00 -2.62 -1.66 -513.080379 4 1 +0.2247 iter: 18 04:29:55 -2.51 -1.70 -513.310225 4 1 +0.2767 iter: 19 04:30:49 -2.48 -1.79 -513.666576 4 1 +0.2847 iter: 20 04:31:44 -2.63 -1.85 -513.915000 4 1 +0.3730 iter: 21 04:32:38 -2.76 -1.92 -513.839447 3 1 +0.3225 iter: 22 04:33:33 -2.73 -2.01 -514.083510 4 1 +0.4469 iter: 23 04:34:27 -2.72 -1.99 -513.846383 3 1 +0.3669 iter: 24 04:35:21 -2.89 -2.04 -513.912311 3 1 +0.4972 iter: 25 04:36:16 -2.93 -1.98 -513.617399 3 1 +0.4133 iter: 26 04:37:10 -2.99 -2.02 -513.497045 3 1 +0.5155 iter: 27 04:38:04 -3.07 -2.03 -513.432338 3 1 +0.3951 iter: 28 04:38:58 -3.05 -2.03 -513.259496 3 1 +0.3863 iter: 29 04:39:53 -3.28 -2.06 -513.246907 3 1 +0.4932 iter: 30 04:40:47 -3.26 -2.06 -513.104815 3 1 +0.4907 iter: 31 04:41:41 -3.42 -2.10 -513.088152 3 1 +0.5976 iter: 32 04:42:35 -3.51 -2.11 -513.018220 3 1 +0.2189 iter: 33 04:43:30 -3.36 -2.13 -512.969161 3 1 +0.1428 iter: 34 04:44:24 -3.38 -2.17 -512.931686 3 1 +0.2659 iter: 35 04:45:18 -3.25 -2.21 -512.910288 3 1 +0.2573 iter: 36 04:46:12 -3.43 -2.27 -512.923404 3 1 +0.3593 iter: 37 04:47:07 -3.48 -2.28 -512.915892 3 1 +0.3648 iter: 38 04:48:01 -3.38 -2.35 -512.911697 3 1 +0.4373 iter: 39 04:48:55 -3.47 -2.40 -512.945323 3 1 +0.4265 iter: 40 04:49:49 -3.52 -2.41 -512.981521 3 1 +0.5838 iter: 41 04:50:44 -3.84 -2.41 -512.970362 3 1 +0.4627 iter: 42 04:51:38 -3.90 -2.44 -512.995725 3 1 +0.4283 iter: 43 04:52:32 -3.78 -2.45 -512.999901 3 1 +0.5929 iter: 44 04:53:27 -3.94 -2.47 -513.010329 3 1 +0.6010 iter: 45 04:54:21 -4.09 -2.48 -513.031929 3 1 +0.7142 iter: 46 04:55:15 -3.96 -2.45 -513.009009 3 1 +0.8223 iter: 47 04:56:09 -4.43 -2.50 -512.996627 2 1 +0.9021 iter: 48 04:57:03 -3.72 -2.52 -512.980996 3 1 +0.8619 iter: 49 04:57:57 -3.58 -2.55 -512.957743 3 1 +1.0573 iter: 50 04:58:51 -3.68 -2.60 -512.940538 3 1 +0.7877 iter: 51 04:59:46 -3.67 -2.65 -512.924909 3 1 +0.9144 iter: 52 05:00:40 -4.00 -2.74 -512.951633 3 1 +1.1017 iter: 53 05:01:34 -3.86 -2.67 -512.919146 3 1 +0.9292 iter: 54 05:02:28 -4.23 -2.80 -512.916210 3 1 +0.9273 iter: 55 05:03:22 -4.20 -2.83 -512.921933 3 1 +1.0047 iter: 56 05:04:17 -4.56 -2.87 -512.913553 3 1 +0.9796 iter: 57 05:05:10 -4.59 -2.89 -512.927369 2 1 +1.0629 iter: 58 05:06:04 -4.47 -2.89 -512.930895 3 1 +1.1462 iter: 59 05:06:59 -4.56 -2.92 -512.914933 3 1 +1.0027 iter: 60 05:07:53 -4.33 -2.91 -512.908490 2 1 +1.0043 iter: 61 05:08:47 -4.66 -2.92 -512.915973 3 1 +1.2285 iter: 62 05:09:41 -4.48 -2.91 -512.899476 2 1 +0.8935 iter: 63 05:10:35 -4.17 -2.98 -512.891154 2 1 +0.6315 iter: 64 05:11:29 -4.78 -3.00 -512.893755 2 1 +0.7601 iter: 65 05:12:24 -4.48 -3.01 -512.900740 3 1 +0.9368 iter: 66 05:13:18 -4.60 -2.96 -512.892105 2 1 +0.6740 iter: 67 05:14:12 -4.59 -3.05 -512.883992 3 1 +0.4672 iter: 68 05:15:06 -4.54 -3.19 -512.886708 2 1 +0.6506 iter: 69 05:16:00 -4.82 -3.25 -512.888350 2 1 +0.7318 iter: 70 05:16:54 -5.26 -3.26 -512.888677 2 1 +0.7305 iter: 71 05:17:48 -5.09 -3.32 -512.893451 2 1 +0.8934 iter: 72 05:18:43 -4.93 -3.14 -512.885513 2 1 +0.5575 iter: 73 05:19:37 -4.83 -3.41 -512.884740 2 1 +0.3990 iter: 74 05:20:31 -5.06 -3.50 -512.885761 2 1 +0.4324 iter: 75 05:21:26 -5.04 -3.65 -512.888000 2 1 +0.4990 iter: 76 05:22:20 -5.65 -3.58 -512.888474 2 1 +0.4795 iter: 77 05:23:14 -5.73 -3.68 -512.889275 2 1 +0.4781 iter: 78 05:24:08 -5.41 -3.72 -512.886531 2 1 +0.5028 iter: 79 05:25:03 -5.97 -3.75 -512.887010 2 1 +0.5242 iter: 80 05:25:57 -6.06 -3.77 -512.887646 2 1 +0.5515 iter: 81 05:26:51 -5.99 -3.71 -512.886476 2 1 +0.4990 iter: 82 05:27:45 -5.97 -3.79 -512.886467 2 1 +0.4771 iter: 83 05:28:40 -6.13 -3.89 -512.887080 2 1 +0.4897 iter: 84 05:29:34 -6.57 -3.93 -512.887261 2 1 +0.4821 iter: 85 05:30:28 -6.27 -3.92 -512.887892 2 1 +0.4743 iter: 86 05:31:22 -6.09 -3.96 -512.886822 2 1 +0.5070 iter: 87 05:32:16 -6.33 -4.01 -512.887745 2 1 +0.5132 Converged after 87 iterations. Dipole moment: (-56.220326, -51.726010, -0.213973) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.498401) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002881) 1 O ( 0.000000, 0.000000, 0.000677) 2 O ( 0.000000, 0.000000, 0.002343) 3 O ( 0.000000, 0.000000, 0.002371) 4 O ( 0.000000, 0.000000, -0.007288) 5 O ( 0.000000, 0.000000, -0.003154) 6 O ( 0.000000, 0.000000, 0.000308) 7 O ( 0.000000, 0.000000, 0.000289) 8 O ( 0.000000, 0.000000, 0.009152) 9 O ( 0.000000, 0.000000, -0.005412) 10 O ( 0.000000, 0.000000, -0.000347) 11 O ( 0.000000, 0.000000, -0.000477) 12 O ( 0.000000, 0.000000, -0.025733) 13 O ( 0.000000, 0.000000, 0.016494) 14 O ( 0.000000, 0.000000, 0.005099) 15 O ( 0.000000, 0.000000, -0.000996) 16 O ( 0.000000, 0.000000, 0.002424) 17 O ( 0.000000, 0.000000, 0.002479) 18 O ( 0.000000, 0.000000, -0.004815) 19 O ( 0.000000, 0.000000, -0.001329) 20 O ( 0.000000, 0.000000, 0.000361) 21 O ( 0.000000, 0.000000, 0.000293) 22 O ( 0.000000, 0.000000, -0.002495) 23 O ( 0.000000, 0.000000, 0.039554) 24 O ( 0.000000, 0.000000, -0.001917) 25 O ( 0.000000, 0.000000, -0.001626) 26 O ( 0.000000, 0.000000, -0.014859) 27 O ( 0.000000, 0.000000, 0.016115) 28 O ( 0.000000, 0.000000, 0.016696) 29 O ( 0.000000, 0.000000, 0.002592) 30 O ( 0.000000, 0.000000, 0.001890) 31 O ( 0.000000, 0.000000, 0.000254) 32 O ( 0.000000, 0.000000, 0.000247) 33 O ( 0.000000, 0.000000, -0.011208) 34 O ( 0.000000, 0.000000, -0.001562) 35 O ( 0.000000, 0.000000, 0.000378) 36 O ( 0.000000, 0.000000, 0.000349) 37 O ( 0.000000, 0.000000, -0.008448) 38 O ( 0.000000, 0.000000, -0.019220) 39 O ( 0.000000, 0.000000, 0.000908) 40 O ( 0.000000, 0.000000, 0.000947) 41 O ( 0.000000, 0.000000, -0.029293) 42 O ( 0.000000, 0.000000, -0.003459) 43 O ( 0.000000, 0.000000, -0.002714) 44 O ( 0.000000, 0.000000, -0.008771) 45 O ( 0.000000, 0.000000, -0.006457) 46 O ( 0.000000, 0.000000, -0.007138) 47 Ru ( 0.000000, 0.000000, 0.006825) 48 Ru ( 0.000000, 0.000000, -0.047458) 49 Ru ( 0.000000, 0.000000, -0.013602) 50 Ru ( 0.000000, 0.000000, -0.000820) 51 Ru ( 0.000000, 0.000000, 0.063762) 52 Ru ( 0.000000, 0.000000, -0.045027) 53 Ru ( 0.000000, 0.000000, -0.075583) 54 Ru ( 0.000000, 0.000000, -0.110224) 55 Ru ( 0.000000, 0.000000, 0.065821) 56 Ru ( 0.000000, 0.000000, -0.040073) 57 Ru ( 0.000000, 0.000000, 0.015391) 58 Ru ( 0.000000, 0.000000, -0.006511) 59 Ru ( 0.000000, 0.000000, -0.032502) 60 Ru ( 0.000000, 0.000000, -0.189868) 61 Ru ( 0.000000, 0.000000, 0.009461) 62 Ru ( 0.000000, 0.000000, 0.006334) 63 Ru ( 0.000000, 0.000000, 0.010420) 64 Ru ( 0.000000, 0.000000, -0.007615) 65 Ru ( 0.000000, 0.000000, 0.009619) 66 Ru ( 0.000000, 0.000000, -0.027236) 67 Ru ( 0.000000, 0.000000, 0.006424) 68 O ( 0.000000, 0.000000, -0.010502) 69 O ( 0.000000, 0.000000, 0.018675) 70 Ni ( 0.000000, 0.000000, 0.099221) 71 Ni ( 0.000000, 0.000000, -0.076246) 72 Ni ( 0.000000, 0.000000, 0.944926) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.198361 Potential: -543.170562 External: +0.000000 XC: -384.310291 Entropy (-ST): -0.453105 Local: +23.621300 -------------------------- Free energy: -513.114298 Extrapolated: -512.887745 Dipole-layer corrected work functions: 5.694931, 6.344106 eV Spin contamination: 1.034180 electrons Fermi level: -6.01952 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06860 0.24247 -6.06811 0.24182 0 338 -6.06195 0.23343 -6.05955 0.23004 0 339 -6.01507 0.15926 -6.01556 0.16007 0 340 -5.99532 0.12710 -5.95119 0.06772 1 337 -6.09392 0.27193 -6.06596 0.23894 1 338 -6.03019 0.18438 -6.01059 0.15183 1 339 -5.99225 0.12231 -5.98258 0.10775 1 340 -5.98153 0.10623 -5.93592 0.05272 No gap Forces in eV/Ang: 0 O 0.00164 0.02433 -0.35551 1 O 0.00039 -0.00488 0.48264 2 O -0.46124 0.00089 -0.69494 3 O 0.46059 0.00054 -0.69428 4 O -0.00180 -0.20052 0.03368 5 O -0.01844 0.08844 0.56380 6 O 0.02511 0.00904 -0.07441 7 O -0.02669 0.01070 -0.07583 8 O -0.03783 0.05245 0.44703 9 O 0.03204 0.11606 -0.49840 10 O 0.01492 -0.24041 0.08250 11 O -0.06749 -0.35528 0.07691 12 O -0.03034 0.33283 0.02974 13 O 0.17063 -0.21633 -0.07652 14 O -0.00132 -0.01083 -0.34623 15 O 0.00028 0.02973 0.49691 16 O -0.46223 0.00252 -0.70140 17 O 0.46262 0.00307 -0.70279 18 O 0.00316 -0.01376 0.21557 19 O -0.01064 -0.02661 0.67176 20 O 0.03290 -0.01473 -0.07890 21 O -0.03375 -0.01373 -0.07962 22 O 0.05021 0.08156 0.16292 23 O 0.02141 -0.32272 0.36498 24 O 0.10628 -0.20707 0.08994 25 O -0.25430 -0.31110 0.06394 26 O 0.03158 0.40468 0.44793 27 O 0.13238 0.15475 0.15471 28 O -0.39887 0.18239 0.18877 29 O 0.00032 -0.00020 -0.33719 30 O 0.00151 0.00166 0.52427 31 O -0.47035 -0.00465 -0.71375 32 O 0.47000 -0.00422 -0.71505 33 O 0.00667 0.21970 0.06858 34 O -0.00444 0.06453 0.61876 35 O 0.04092 0.02638 -0.05269 36 O -0.04135 0.02674 -0.05196 37 O 0.04266 0.06183 0.04850 38 O -0.02696 0.03823 -0.08646 39 O 0.18415 -0.42605 -0.02420 40 O -0.17455 -0.34790 -0.02264 41 O 0.01931 -0.23213 0.20692 42 O -0.10875 0.01420 -0.04957 43 O 0.26535 -0.06120 -0.01605 44 O 0.00049 -0.00337 1.37439 45 O 0.00084 -0.00625 1.35659 46 O 0.00124 -0.00144 1.38049 47 Ru -0.00061 0.00771 1.72944 48 Ru -0.00081 0.03348 -2.37082 49 Ru -0.00101 0.01221 0.10978 50 Ru 0.00812 0.03135 -0.25660 51 Ru 0.09855 0.36268 -0.20377 52 Ru -0.08998 1.06322 -0.62037 53 Ru 0.06482 -0.20817 0.80596 54 Ru 0.01455 -0.85509 -0.24281 55 Ru -0.00037 -0.01467 1.70403 56 Ru -0.00168 -0.02498 -2.37152 57 Ru -0.00119 -0.01065 0.20805 58 Ru 0.00485 -0.02833 -0.24691 59 Ru 0.14866 0.59102 -0.51130 60 Ru -0.02231 -0.32693 -0.39245 61 Ru -0.00106 0.00704 1.71357 62 Ru -0.00042 -0.01139 -2.37358 63 Ru -0.00303 -0.00377 -0.13350 64 Ru 0.00133 -0.00779 -0.31466 65 Ru 0.10726 0.35912 -0.31149 66 Ru -0.02148 -0.04959 0.14558 67 Ru 0.15227 0.41095 -2.38242 68 O -0.00951 -0.07313 2.41729 69 O -0.33755 -0.13821 -0.06031 70 Ni -0.09807 0.09978 -0.29231 71 Ni -0.00398 0.22766 0.15911 72 Ni 0.12002 -0.38259 -0.04182 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198078 0.018662 20.151285 ( 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 0.000988 0.026561 23.380092 ( 0.0000, 0.0000, 0.0000) 9 O 3.194310 -0.005880 22.645181 ( 0.0000, 0.0000, 0.0000) 10 O 1.233971 1.564695 21.427408 ( 0.0000, 0.0000, 0.0000) 11 O 5.158024 1.569930 21.427512 ( 0.0000, 0.0000, 0.0000) 12 O 0.014115 0.060419 25.868257 ( 0.0000, 0.0000, 0.0000) 13 O 4.409923 1.534674 24.733466 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198579 3.124164 20.154568 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005406 3.108996 23.385899 ( 0.0000, 0.0000, 0.0000) 23 O 3.196315 3.145348 22.552484 ( 0.0000, 0.0000, 0.0000) 24 O 1.239207 4.678493 21.419132 ( 0.0000, 0.0000, 0.0000) 25 O 5.160243 4.679983 21.417032 ( 0.0000, 0.0000, 0.0000) 26 O -0.021438 3.011011 25.873221 ( 0.0000, 0.0000, 0.0000) 27 O 4.400236 4.674505 24.669982 ( 0.0000, 0.0000, 0.0000) 28 O 1.998472 4.671257 24.661461 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196699 6.209452 20.142272 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.024894 6.244410 23.318257 ( 0.0000, 0.0000, 0.0000) 38 O 3.198759 6.229052 22.684022 ( 0.0000, 0.0000, 0.0000) 39 O 1.244912 7.799839 21.415261 ( 0.0000, 0.0000, 0.0000) 40 O 5.144276 7.796706 21.409791 ( 0.0000, 0.0000, 0.0000) 41 O -0.000478 6.215906 25.718189 ( 0.0000, 0.0000, 0.0000) 42 O 4.397874 7.763608 24.764868 ( 0.0000, 0.0000, 0.0000) 43 O 1.977277 7.762624 24.761680 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.004500 0.007067 21.458232 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198195 1.565192 21.398701 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192863 -0.014186 24.481551 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001009 1.555659 24.842803 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001948 3.114078 21.479149 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199729 4.717420 21.444530 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000244 6.230241 21.466127 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195315 7.740394 21.420047 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190658 6.143633 25.046885 ( 0.0000, 0.0000, 0.0000) 68 O 3.201799 6.163451 26.740403 ( 0.0000, 0.0000, 0.0000) 69 O 1.989868 1.537507 24.737438 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.000944 7.734512 24.614643 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001394 4.728839 24.574548 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.196039 3.144344 24.497602 ( 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 05:34:54 -1.57 +inf -523.850919 4 1 +0.8144 iter: 2 05:35:48 -1.20 -1.58 -647.379372 37 1 +0.4465 iter: 3 05:36:41 -1.48 -1.16 -515.117654 36 1 +0.4984 iter: 4 05:37:34 -2.10 -1.98 -513.271762 4 1 +0.4931 iter: 5 05:38:27 -2.65 -2.50 -513.123208 2 1 +0.5233 iter: 6 05:39:20 -3.14 -2.69 -513.089677 3 1 +0.5629 iter: 7 05:40:13 -3.27 -2.67 -513.068398 2 1 +0.6569 iter: 8 05:41:06 -4.04 -2.68 -513.035754 3 1 +0.6543 iter: 9 05:41:59 -4.12 -2.94 -513.026051 3 1 +0.7009 iter: 10 05:42:52 -4.57 -3.05 -513.028148 2 1 +0.7705 iter: 11 05:43:45 -4.85 -3.09 -513.023993 2 1 +0.6768 iter: 12 05:44:38 -4.75 -3.05 -513.024165 2 1 +0.6538 iter: 13 05:45:31 -4.57 -3.13 -513.023037 2 1 +0.7079 iter: 14 05:46:24 -4.39 -3.20 -513.020740 2 1 +0.6540 iter: 15 05:47:17 -4.29 -3.26 -513.028113 3 1 +0.6176 iter: 16 05:48:11 -4.73 -3.03 -513.021992 2 1 +0.6549 iter: 17 05:49:04 -4.90 -3.35 -513.021633 2 1 +0.6606 iter: 18 05:49:57 -4.73 -3.48 -513.022595 2 1 +0.6956 iter: 19 05:50:50 -4.78 -3.55 -513.018731 2 1 +0.5881 iter: 20 05:51:43 -5.26 -3.55 -513.021254 2 1 +0.5416 iter: 21 05:52:36 -5.56 -3.42 -513.020368 2 1 +0.5872 iter: 22 05:53:29 -5.47 -3.69 -513.021877 2 1 +0.6122 iter: 23 05:54:22 -5.74 -3.71 -513.020223 2 1 +0.5720 iter: 24 05:55:15 -5.65 -3.74 -513.020707 2 1 +0.5076 iter: 25 05:56:08 -5.78 -3.60 -513.021023 2 1 +0.5389 iter: 26 05:57:01 -5.58 -3.72 -513.021560 2 1 +0.5200 iter: 27 05:57:54 -5.68 -3.72 -513.021389 2 1 +0.5709 iter: 28 05:58:48 -5.73 -3.86 -513.022463 2 1 +0.5857 iter: 29 05:59:41 -5.19 -3.85 -513.019290 2 1 +0.5189 iter: 30 06:00:34 -5.57 -3.95 -513.020241 2 1 +0.4779 iter: 31 06:01:27 -5.96 -3.78 -513.020314 2 1 +0.5004 iter: 32 06:02:20 -6.11 -3.93 -513.020841 2 1 +0.4700 iter: 33 06:03:13 -5.90 -3.93 -513.020303 2 1 +0.5736 iter: 34 06:04:06 -6.07 -3.97 -513.021384 2 1 +0.5566 iter: 35 06:04:59 -5.62 -4.02 -513.019609 2 1 +0.6189 iter: 36 06:05:52 -5.69 -3.98 -513.021586 2 1 +0.6098 iter: 37 06:06:45 -5.40 -3.88 -513.018751 2 1 +0.6529 iter: 38 06:07:38 -5.40 -4.09 -513.020904 2 1 +0.6641 iter: 39 06:08:31 -5.78 -4.14 -513.019692 2 1 +0.6859 iter: 40 06:09:24 -5.32 -4.16 -513.022481 2 1 +0.6916 iter: 41 06:10:17 -5.10 -4.07 -513.020107 2 1 +0.7321 iter: 42 06:11:10 -5.05 -4.07 -513.023274 2 1 +0.7495 iter: 43 06:12:03 -5.10 -3.88 -513.021212 2 1 +0.8030 iter: 44 06:12:56 -4.84 -4.15 -513.025451 2 1 +0.7926 iter: 45 06:13:49 -4.95 -3.80 -513.023458 2 1 +0.8982 iter: 46 06:14:42 -4.67 -3.89 -513.028354 2 1 +0.7985 iter: 47 06:15:36 -5.44 -3.81 -513.028848 2 1 +0.9125 iter: 48 06:16:29 -4.86 -3.87 -513.030533 2 1 +0.6743 iter: 49 06:17:22 -5.14 -3.81 -513.031925 2 1 +0.7673 iter: 50 06:18:15 -5.28 -3.77 -513.031100 2 1 +0.5267 iter: 51 06:19:08 -5.22 -3.72 -513.033684 2 1 +0.6580 iter: 52 06:20:01 -5.39 -3.52 -513.033167 2 1 +0.4573 iter: 53 06:20:54 -5.20 -3.75 -513.035670 2 1 +0.5648 iter: 54 06:21:47 -5.25 -3.80 -513.035628 2 1 +0.3989 iter: 55 06:22:40 -5.10 -3.86 -513.039174 2 1 +0.5551 iter: 56 06:23:33 -5.22 -3.83 -513.039999 2 1 +0.3242 iter: 57 06:24:26 -5.00 -3.78 -513.043996 2 1 +0.5522 iter: 58 06:25:19 -5.07 -3.76 -513.046011 2 1 +0.2795 iter: 59 06:26:12 -4.79 -3.74 -513.050834 2 1 +0.6592 iter: 60 06:27:05 -4.90 -3.53 -513.055317 2 1 +0.3657 iter: 61 06:27:58 -4.72 -3.56 -513.058410 2 1 +0.7798 iter: 62 06:28:51 -4.60 -3.56 -513.078436 2 1 +0.3312 iter: 63 06:29:44 -4.71 -3.01 -513.072061 3 1 +0.4940 iter: 64 06:30:38 -4.83 -3.48 -513.081501 2 1 +0.3510 iter: 65 06:31:31 -4.43 -3.34 -513.072367 2 1 +0.9469 iter: 66 06:32:24 -4.37 -3.48 -513.081783 2 1 +1.1822 iter: 67 06:33:17 -4.62 -3.46 -513.095463 2 1 +1.0473 iter: 68 06:34:10 -4.68 -3.09 -513.096321 3 1 +1.1506 iter: 69 06:35:03 -5.04 -3.31 -513.097342 2 1 +1.0875 iter: 70 06:35:56 -4.89 -3.31 -513.107276 3 1 +1.2338 iter: 71 06:36:49 -4.98 -3.17 -513.108902 2 1 +1.0698 iter: 72 06:37:42 -4.62 -3.26 -513.133426 2 1 +0.9110 iter: 73 06:38:35 -4.33 -3.07 -513.098024 3 1 +1.2851 iter: 74 06:39:28 -4.76 -3.34 -513.099246 2 1 +1.4224 iter: 75 06:40:21 -5.28 -3.35 -513.102954 2 1 +1.2642 iter: 76 06:41:14 -5.22 -3.34 -513.107538 2 1 +1.3423 iter: 77 06:42:07 -4.58 -3.30 -513.131805 3 1 +1.5068 iter: 78 06:43:00 -4.16 -3.04 -513.097888 3 1 +1.2519 iter: 79 06:43:53 -3.76 -3.30 -513.076798 3 1 +0.9929 iter: 80 06:44:46 -4.57 -3.45 -513.084692 2 1 +1.0257 iter: 81 06:45:39 -5.26 -3.36 -513.080413 2 1 +1.0410 iter: 82 06:46:32 -5.21 -3.42 -513.085117 2 1 +1.1157 iter: 83 06:47:25 -5.05 -3.38 -513.089285 2 1 +1.0008 iter: 84 06:48:18 -4.93 -3.40 -513.099304 2 1 +0.9392 iter: 85 06:49:11 -4.75 -3.24 -513.108614 2 1 +0.8713 iter: 86 06:50:04 -4.69 -3.19 -513.119202 2 1 +0.7703 iter: 87 06:50:58 -4.50 -3.15 -513.123082 2 1 +1.1777 iter: 88 06:51:51 -4.11 -2.91 -513.132434 2 1 +0.6849 iter: 89 06:52:44 -3.93 -3.16 -513.164533 2 1 +0.5415 iter: 90 06:53:37 -4.25 -3.04 -513.152414 2 1 +0.5011 iter: 91 06:54:30 -4.55 -2.99 -513.172072 2 1 +0.3546 iter: 92 06:55:23 -4.61 -2.86 -513.155621 2 1 +0.4361 iter: 93 06:56:16 -4.68 -2.92 -513.144979 2 1 +0.5113 iter: 94 06:57:09 -5.00 -3.05 -513.145758 2 1 +0.4762 iter: 95 06:58:02 -4.67 -3.06 -513.154181 2 1 +0.3783 iter: 96 06:58:55 -4.00 -3.04 -513.183079 3 1 +0.2449 iter: 97 06:59:48 -4.17 -2.87 -513.161342 2 1 +0.3570 iter: 98 07:00:41 -4.54 -3.06 -513.156575 2 1 +0.2380 iter: 99 07:01:34 -4.63 -3.06 -513.155398 2 1 +0.1099 iter: 100 07:02:27 -5.01 -3.02 -513.152190 2 1 +0.0798 iter: 101 07:03:21 -4.49 -3.03 -513.141816 2 1 -0.0311 iter: 102 07:04:14 -4.54 -3.14 -513.140643 3 1 +0.1043 iter: 103 07:05:07 -4.78 -3.15 -513.139422 2 1 -0.0517 iter: 104 07:06:00 -4.79 -3.18 -513.136657 3 1 +0.0322 iter: 105 07:06:53 -5.13 -3.29 -513.135072 2 1 +0.0097 iter: 106 07:07:46 -4.74 -3.38 -513.134631 2 1 -0.0311 iter: 107 07:08:39 -4.56 -3.45 -513.134275 2 1 -0.0824 iter: 108 07:09:32 -4.75 -3.46 -513.136472 2 1 -0.1406 iter: 109 07:10:25 -5.46 -3.28 -513.134430 2 1 -0.0853 iter: 110 07:11:18 -5.24 -3.41 -513.134766 2 1 -0.0980 iter: 111 07:12:11 -5.27 -3.43 -513.134202 2 1 -0.0768 iter: 112 07:13:04 -5.31 -3.40 -513.136759 2 1 -0.1480 iter: 113 07:13:57 -5.06 -3.26 -513.134938 2 1 -0.0596 iter: 114 07:14:50 -5.40 -3.37 -513.134304 2 1 -0.0678 iter: 115 07:15:43 -5.39 -3.47 -513.135370 2 1 -0.0590 iter: 116 07:16:36 -5.08 -3.52 -513.137424 2 1 -0.0768 iter: 117 07:17:29 -5.67 -3.46 -513.137345 2 1 -0.1032 iter: 118 07:18:22 -5.52 -3.40 -513.137711 2 1 -0.0524 iter: 119 07:19:15 -5.52 -3.52 -513.136692 2 1 -0.0607 iter: 120 07:20:08 -5.93 -3.60 -513.136827 2 1 -0.0547 iter: 121 07:21:01 -5.67 -3.61 -513.136813 2 1 -0.0750 iter: 122 07:21:55 -5.73 -3.55 -513.137116 2 1 -0.0327 iter: 123 07:22:48 -5.86 -3.58 -513.136478 2 1 -0.0296 iter: 124 07:23:41 -5.49 -3.71 -513.136470 2 1 -0.0043 iter: 125 07:24:34 -5.59 -3.81 -513.136540 2 1 -0.0008 iter: 126 07:25:27 -5.72 -3.90 -513.137183 2 1 +0.0423 iter: 127 07:26:20 -5.94 -3.72 -513.136637 2 1 +0.0127 iter: 128 07:27:13 -5.72 -3.90 -513.136224 2 1 -0.0202 iter: 129 07:28:06 -5.43 -4.01 -513.135771 2 1 -0.0286 iter: 130 07:28:59 -5.88 -3.98 -513.135833 2 1 -0.0179 iter: 131 07:29:52 -6.04 -3.92 -513.135517 2 1 +0.0036 iter: 132 07:30:45 -5.96 -3.88 -513.135232 2 1 +0.0032 iter: 133 07:31:38 -6.00 -3.74 -513.136062 2 1 +0.0413 iter: 134 07:32:31 -5.86 -3.63 -513.134930 2 1 +0.0170 iter: 135 07:33:24 -6.10 -4.01 -513.135265 2 1 +0.0191 Converged after 135 iterations. Dipole moment: (-56.458449, -52.052828, -0.284117) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.020734) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000978) 1 O ( 0.000000, 0.000000, 0.001910) 2 O ( 0.000000, 0.000000, -0.006317) 3 O ( 0.000000, 0.000000, -0.006287) 4 O ( 0.000000, 0.000000, -0.007063) 5 O ( 0.000000, 0.000000, 0.007954) 6 O ( 0.000000, 0.000000, -0.001461) 7 O ( 0.000000, 0.000000, -0.001450) 8 O ( 0.000000, 0.000000, -0.030185) 9 O ( 0.000000, 0.000000, -0.010357) 10 O ( 0.000000, 0.000000, -0.000893) 11 O ( 0.000000, 0.000000, -0.001049) 12 O ( 0.000000, 0.000000, 0.132931) 13 O ( 0.000000, 0.000000, -0.007500) 14 O ( 0.000000, 0.000000, -0.014180) 15 O ( 0.000000, 0.000000, -0.005822) 16 O ( 0.000000, 0.000000, -0.017180) 17 O ( 0.000000, 0.000000, -0.017112) 18 O ( 0.000000, 0.000000, -0.003541) 19 O ( 0.000000, 0.000000, 0.007777) 20 O ( 0.000000, 0.000000, -0.002331) 21 O ( 0.000000, 0.000000, -0.002317) 22 O ( 0.000000, 0.000000, -0.020467) 23 O ( 0.000000, 0.000000, 0.027223) 24 O ( 0.000000, 0.000000, -0.004737) 25 O ( 0.000000, 0.000000, -0.004913) 26 O ( 0.000000, 0.000000, 0.161519) 27 O ( 0.000000, 0.000000, 0.010977) 28 O ( 0.000000, 0.000000, 0.012317) 29 O ( 0.000000, 0.000000, -0.012690) 30 O ( 0.000000, 0.000000, 0.000083) 31 O ( 0.000000, 0.000000, -0.000180) 32 O ( 0.000000, 0.000000, -0.000239) 33 O ( 0.000000, 0.000000, -0.014420) 34 O ( 0.000000, 0.000000, 0.000763) 35 O ( 0.000000, 0.000000, -0.000176) 36 O ( 0.000000, 0.000000, -0.000189) 37 O ( 0.000000, 0.000000, -0.035926) 38 O ( 0.000000, 0.000000, -0.033475) 39 O ( 0.000000, 0.000000, -0.001049) 40 O ( 0.000000, 0.000000, -0.001599) 41 O ( 0.000000, 0.000000, -0.104037) 42 O ( 0.000000, 0.000000, -0.023612) 43 O ( 0.000000, 0.000000, -0.022794) 44 O ( 0.000000, 0.000000, -0.077201) 45 O ( 0.000000, 0.000000, 0.128800) 46 O ( 0.000000, 0.000000, -0.004715) 47 Ru ( 0.000000, 0.000000, 0.201794) 48 Ru ( 0.000000, 0.000000, 0.216590) 49 Ru ( 0.000000, 0.000000, -0.049460) 50 Ru ( 0.000000, 0.000000, 0.041311) 51 Ru ( 0.000000, 0.000000, -0.108501) 52 Ru ( 0.000000, 0.000000, 0.074029) 53 Ru ( 0.000000, 0.000000, -0.578229) 54 Ru ( 0.000000, 0.000000, 0.700340) 55 Ru ( 0.000000, 0.000000, -0.395207) 56 Ru ( 0.000000, 0.000000, 0.754664) 57 Ru ( 0.000000, 0.000000, -0.050503) 58 Ru ( 0.000000, 0.000000, 0.011909) 59 Ru ( 0.000000, 0.000000, -0.121668) 60 Ru ( 0.000000, 0.000000, -0.310523) 61 Ru ( 0.000000, 0.000000, -0.144269) 62 Ru ( 0.000000, 0.000000, -0.752280) 63 Ru ( 0.000000, 0.000000, -0.022192) 64 Ru ( 0.000000, 0.000000, 0.021839) 65 Ru ( 0.000000, 0.000000, 0.046110) 66 Ru ( 0.000000, 0.000000, 0.030152) 67 Ru ( 0.000000, 0.000000, 0.003169) 68 O ( 0.000000, 0.000000, -0.023394) 69 O ( 0.000000, 0.000000, -0.006944) 70 Ni ( 0.000000, 0.000000, -0.036469) 71 Ni ( 0.000000, 0.000000, -0.474285) 72 Ni ( 0.000000, 0.000000, 0.984834) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.607718 Potential: -538.074907 External: +0.000000 XC: -384.261247 Entropy (-ST): -0.396223 Local: +23.791281 -------------------------- Free energy: -513.333377 Extrapolated: -513.135265 Dipole-layer corrected work functions: 5.663316, 6.525304 eV Spin contamination: 4.187710 electrons Fermi level: -6.09431 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14936 0.25015 -6.17176 0.27493 0 338 -6.11207 0.19597 -6.14432 0.24370 0 339 -6.07511 0.13505 -6.07854 0.14060 0 340 -6.07206 0.13018 -6.05005 0.09737 1 337 -6.18447 0.28618 -6.17127 0.27445 1 338 -6.07849 0.14051 -6.11873 0.20657 1 339 -6.05654 0.10655 -6.05226 0.10044 1 340 -6.00991 0.05201 -6.02321 0.06479 No gap Forces in eV/Ang: 0 O 0.00185 0.01510 -0.36063 1 O 0.00024 0.04451 0.34233 2 O -0.37083 0.01234 -0.68155 3 O 0.37035 0.01176 -0.68072 4 O -0.00946 -0.10285 0.00440 5 O -0.01368 0.10209 0.56622 6 O -0.00414 0.00841 -0.08297 7 O 0.00314 0.00972 -0.08345 8 O -0.03035 -0.06056 0.20071 9 O 0.01653 0.11289 -0.28055 10 O 0.03912 -0.05114 0.02218 11 O -0.04486 -0.13073 0.00935 12 O -0.03719 0.09538 0.14734 13 O 0.02712 -0.22034 -0.10170 14 O -0.00069 -0.01298 -0.32078 15 O 0.00004 -0.00508 0.33817 16 O -0.49498 0.00173 -0.69673 17 O 0.49562 0.00195 -0.69757 18 O -0.00525 0.04395 0.11000 19 O -0.00396 -0.02082 0.63724 20 O 0.00966 -0.01320 -0.07952 21 O -0.01034 -0.01220 -0.07913 22 O 0.05013 0.15070 0.00354 23 O 0.01705 -0.18933 0.25836 24 O 0.05307 -0.06955 0.05748 25 O -0.13800 -0.14386 0.03104 26 O 0.03165 -0.03847 0.15429 27 O 0.08755 0.12105 0.04419 28 O -0.25399 0.14376 0.07062 29 O 0.00036 -0.00100 -0.35534 30 O 0.00130 -0.02896 0.58941 31 O -0.58156 -0.01806 -0.69605 32 O 0.58095 -0.01768 -0.69709 33 O 0.00301 0.14777 -0.00407 34 O 0.00036 0.02493 0.59176 35 O 0.02938 0.02896 -0.07005 36 O -0.02937 0.02832 -0.06808 37 O 0.04945 0.10392 -0.10070 38 O -0.02362 0.00727 -0.00137 39 O 0.10596 -0.27362 -0.04072 40 O -0.06537 -0.20354 -0.04399 41 O 0.01031 -0.14127 0.06705 42 O -0.00092 0.01471 -0.14399 43 O 0.16617 -0.02685 -0.10763 44 O 0.00039 -0.18014 1.45899 45 O 0.00037 0.13656 1.47273 46 O 0.00056 0.03336 1.31637 47 Ru -0.00058 0.00998 1.69896 48 Ru -0.00015 -0.06671 -2.15991 49 Ru 0.00071 -0.03579 0.24314 50 Ru 0.00450 0.01203 -0.24716 51 Ru 0.04858 0.09137 -0.06703 52 Ru -0.05089 0.43887 -0.33228 53 Ru 0.03129 -0.04085 0.44918 54 Ru 0.00856 -0.16583 0.03265 55 Ru 0.00009 -0.02768 1.64043 56 Ru -0.00132 0.09921 -2.47590 57 Ru -0.00033 0.00616 0.23546 58 Ru -0.00066 -0.01525 -0.26283 59 Ru 0.06565 0.27464 -0.27765 60 Ru -0.01037 -0.21255 -0.20802 61 Ru -0.00089 0.02153 1.70355 62 Ru -0.00022 -0.02198 -2.53066 63 Ru -0.00230 0.02733 0.01955 64 Ru -0.00038 -0.00129 -0.31225 65 Ru 0.03513 0.26945 -0.17721 66 Ru 0.00170 0.00236 0.08867 67 Ru 0.10718 0.16698 1.03022 68 O -0.03010 -0.05629 -0.77859 69 O -0.14982 -0.16758 -0.10622 70 Ni -0.06378 0.03870 -0.19297 71 Ni -0.00375 0.12996 0.24598 72 Ni 0.06801 -0.24077 0.01683 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197943 0.016738 20.151431 ( 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 0.000474 0.025861 23.383990 ( 0.0000, 0.0000, 0.0000) 9 O 3.194619 -0.004032 22.640055 ( 0.0000, 0.0000, 0.0000) 10 O 1.234547 1.563380 21.427923 ( 0.0000, 0.0000, 0.0000) 11 O 5.157236 1.567229 21.427836 ( 0.0000, 0.0000, 0.0000) 12 O 0.013527 0.062577 25.870359 ( 0.0000, 0.0000, 0.0000) 13 O 4.410730 1.531093 24.731872 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198515 3.124733 20.156629 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004589 3.111276 23.386362 ( 0.0000, 0.0000, 0.0000) 23 O 3.196604 3.141924 22.556966 ( 0.0000, 0.0000, 0.0000) 24 O 1.240208 4.677010 21.420151 ( 0.0000, 0.0000, 0.0000) 25 O 5.157699 4.677213 21.417621 ( 0.0000, 0.0000, 0.0000) 26 O -0.020922 3.011512 25.876482 ( 0.0000, 0.0000, 0.0000) 27 O 4.401777 4.676563 24.670983 ( 0.0000, 0.0000, 0.0000) 28 O 1.993964 4.673698 24.662912 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196757 6.212043 20.142390 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.024105 6.245997 23.316995 ( 0.0000, 0.0000, 0.0000) 38 O 3.198365 6.229249 22.683784 ( 0.0000, 0.0000, 0.0000) 39 O 1.246838 7.794993 21.414640 ( 0.0000, 0.0000, 0.0000) 40 O 5.142933 7.793022 21.409129 ( 0.0000, 0.0000, 0.0000) 41 O -0.000287 6.213373 25.719637 ( 0.0000, 0.0000, 0.0000) 42 O 4.397585 7.763847 24.762762 ( 0.0000, 0.0000, 0.0000) 43 O 1.980237 7.762099 24.760158 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003581 0.009246 21.456792 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197266 1.573932 21.392553 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193458 -0.015277 24.489779 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000854 1.551203 24.842634 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000667 3.119359 21.474030 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199530 4.713665 21.440671 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000512 6.234860 21.462898 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195284 7.740300 21.421637 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192519 6.146975 25.054996 ( 0.0000, 0.0000, 0.0000) 68 O 3.201361 6.162491 26.735842 ( 0.0000, 0.0000, 0.0000) 69 O 1.986949 1.534850 24.735823 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.002071 7.735298 24.611245 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001456 4.731205 24.578336 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.197279 3.140060 24.497727 ( 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 07:35:49 -2.42 +inf -513.397539 3 1 -0.2022 iter: 2 07:36:43 -2.71 -2.45 -515.543106 3 1 +1.0282 iter: 3 07:37:36 -3.03 -1.89 -513.202396 3 1 +0.0384 iter: 4 07:38:29 -3.91 -2.83 -513.176455 2 1 +0.1016 iter: 5 07:39:22 -4.28 -3.07 -513.172057 3 1 +0.1829 iter: 6 07:40:15 -4.47 -3.18 -513.172340 2 1 +0.0950 iter: 7 07:41:08 -4.77 -3.14 -513.169812 3 1 +0.1914 iter: 8 07:42:01 -5.15 -3.27 -513.167819 2 1 +0.1509 iter: 9 07:42:54 -5.23 -3.44 -513.168678 2 1 +0.1421 iter: 10 07:43:47 -4.97 -3.48 -513.172856 2 1 +0.1354 iter: 11 07:44:40 -5.10 -3.48 -513.174398 2 1 +0.1387 iter: 12 07:45:33 -5.24 -3.43 -513.176439 2 1 +0.1237 iter: 13 07:46:26 -5.63 -3.34 -513.177008 2 1 +0.1553 iter: 14 07:47:19 -5.81 -3.40 -513.176047 2 1 +0.1313 iter: 15 07:48:12 -5.25 -3.40 -513.177595 2 1 +0.1704 iter: 16 07:49:05 -5.27 -3.30 -513.176631 2 1 +0.1692 iter: 17 07:49:59 -4.52 -3.34 -513.175599 2 1 +0.1249 iter: 18 07:50:52 -5.16 -3.38 -513.175229 2 1 +0.1085 iter: 19 07:51:45 -5.06 -3.43 -513.174402 2 1 +0.0867 iter: 20 07:52:38 -5.35 -3.52 -513.176710 2 1 +0.1622 iter: 21 07:53:31 -5.35 -3.33 -513.173889 2 1 +0.1009 iter: 22 07:54:24 -5.74 -3.60 -513.173692 2 1 +0.1173 iter: 23 07:55:17 -5.67 -3.67 -513.173983 2 1 +0.1143 iter: 24 07:56:10 -5.77 -3.73 -513.174223 2 1 +0.1314 iter: 25 07:57:03 -5.72 -3.74 -513.174777 2 1 +0.1329 iter: 26 07:57:56 -5.27 -3.70 -513.173607 2 1 +0.0960 iter: 27 07:58:49 -4.89 -3.73 -513.173912 2 1 +0.0600 iter: 28 07:59:42 -4.98 -3.67 -513.175384 2 1 +0.0174 iter: 29 08:00:35 -5.76 -3.56 -513.173654 2 1 +0.0594 iter: 30 08:01:29 -5.86 -3.66 -513.174431 2 1 +0.0178 iter: 31 08:02:22 -5.93 -3.44 -513.172754 2 1 +0.0549 iter: 32 08:03:15 -5.90 -3.72 -513.172746 2 1 +0.0618 iter: 33 08:04:08 -5.97 -3.75 -513.172726 2 1 +0.0585 iter: 34 08:05:01 -5.64 -3.71 -513.172745 2 1 +0.0266 iter: 35 08:05:54 -5.99 -3.65 -513.172581 2 1 +0.0345 iter: 36 08:06:47 -6.54 -3.73 -513.172723 2 1 +0.0330 iter: 37 08:07:40 -6.42 -3.73 -513.172869 2 1 +0.0132 iter: 38 08:08:33 -6.38 -3.69 -513.172579 2 1 +0.0220 iter: 39 08:09:26 -5.83 -3.73 -513.172872 2 1 -0.0023 iter: 40 08:10:19 -5.38 -3.67 -513.175694 2 1 -0.0002 iter: 41 08:11:12 -5.85 -3.44 -513.173702 2 1 -0.0170 iter: 42 08:12:05 -5.90 -3.64 -513.172390 2 1 -0.0193 iter: 43 08:12:58 -5.95 -3.65 -513.172145 2 1 -0.0142 iter: 44 08:13:51 -5.94 -3.65 -513.172839 2 1 -0.0537 iter: 45 08:14:44 -5.78 -3.58 -513.172510 2 1 -0.0264 iter: 46 08:15:38 -5.88 -3.65 -513.172427 2 1 -0.0535 iter: 47 08:16:31 -5.91 -3.77 -513.172725 2 1 -0.0377 iter: 48 08:17:24 -6.31 -3.81 -513.172422 1 1 -0.0449 iter: 49 08:18:17 -5.64 -3.89 -513.171958 2 1 -0.0750 iter: 50 08:19:10 -5.75 -3.74 -513.171572 2 1 -0.0735 iter: 51 08:20:03 -6.41 -3.82 -513.171679 2 1 -0.0699 iter: 52 08:20:56 -6.33 -3.83 -513.172095 2 1 -0.0486 iter: 53 08:21:49 -6.26 -3.70 -513.171773 2 1 -0.0601 iter: 54 08:22:42 -5.92 -3.93 -513.172074 2 1 -0.0527 iter: 55 08:23:35 -6.36 -4.04 -513.171985 2 1 -0.0564 Converged after 55 iterations. Dipole moment: (-56.628354, -52.163571, -0.276369) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.064771) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001822) 1 O ( 0.000000, 0.000000, 0.001131) 2 O ( 0.000000, 0.000000, -0.008278) 3 O ( 0.000000, 0.000000, -0.008248) 4 O ( 0.000000, 0.000000, -0.007173) 5 O ( 0.000000, 0.000000, 0.008656) 6 O ( 0.000000, 0.000000, -0.001716) 7 O ( 0.000000, 0.000000, -0.001697) 8 O ( 0.000000, 0.000000, -0.030241) 9 O ( 0.000000, 0.000000, -0.010408) 10 O ( 0.000000, 0.000000, -0.001224) 11 O ( 0.000000, 0.000000, -0.001326) 12 O ( 0.000000, 0.000000, 0.133123) 13 O ( 0.000000, 0.000000, -0.010114) 14 O ( 0.000000, 0.000000, -0.015621) 15 O ( 0.000000, 0.000000, -0.006170) 16 O ( 0.000000, 0.000000, -0.019711) 17 O ( 0.000000, 0.000000, -0.019670) 18 O ( 0.000000, 0.000000, -0.003221) 19 O ( 0.000000, 0.000000, 0.008763) 20 O ( 0.000000, 0.000000, -0.002825) 21 O ( 0.000000, 0.000000, -0.002794) 22 O ( 0.000000, 0.000000, -0.022348) 23 O ( 0.000000, 0.000000, 0.032726) 24 O ( 0.000000, 0.000000, -0.004608) 25 O ( 0.000000, 0.000000, -0.004803) 26 O ( 0.000000, 0.000000, 0.162021) 27 O ( 0.000000, 0.000000, 0.011493) 28 O ( 0.000000, 0.000000, 0.012690) 29 O ( 0.000000, 0.000000, -0.014644) 30 O ( 0.000000, 0.000000, -0.000858) 31 O ( 0.000000, 0.000000, -0.002415) 32 O ( 0.000000, 0.000000, -0.002479) 33 O ( 0.000000, 0.000000, -0.013543) 34 O ( 0.000000, 0.000000, 0.001360) 35 O ( 0.000000, 0.000000, -0.000326) 36 O ( 0.000000, 0.000000, -0.000334) 37 O ( 0.000000, 0.000000, -0.035517) 38 O ( 0.000000, 0.000000, -0.031162) 39 O ( 0.000000, 0.000000, -0.001348) 40 O ( 0.000000, 0.000000, -0.001886) 41 O ( 0.000000, 0.000000, -0.102509) 42 O ( 0.000000, 0.000000, -0.025263) 43 O ( 0.000000, 0.000000, -0.024466) 44 O ( 0.000000, 0.000000, -0.080123) 45 O ( 0.000000, 0.000000, 0.129275) 46 O ( 0.000000, 0.000000, 0.003473) 47 Ru ( 0.000000, 0.000000, 0.181729) 48 Ru ( 0.000000, 0.000000, 0.179861) 49 Ru ( 0.000000, 0.000000, -0.056847) 50 Ru ( 0.000000, 0.000000, 0.048284) 51 Ru ( 0.000000, 0.000000, -0.115823) 52 Ru ( 0.000000, 0.000000, 0.083101) 53 Ru ( 0.000000, 0.000000, -0.620855) 54 Ru ( 0.000000, 0.000000, 0.696836) 55 Ru ( 0.000000, 0.000000, -0.421168) 56 Ru ( 0.000000, 0.000000, 0.798983) 57 Ru ( 0.000000, 0.000000, -0.063401) 58 Ru ( 0.000000, 0.000000, 0.014779) 59 Ru ( 0.000000, 0.000000, -0.121060) 60 Ru ( 0.000000, 0.000000, -0.285658) 61 Ru ( 0.000000, 0.000000, -0.184862) 62 Ru ( 0.000000, 0.000000, -0.742386) 63 Ru ( 0.000000, 0.000000, -0.030729) 64 Ru ( 0.000000, 0.000000, 0.027021) 65 Ru ( 0.000000, 0.000000, 0.041399) 66 Ru ( 0.000000, 0.000000, 0.037754) 67 Ru ( 0.000000, 0.000000, 0.003558) 68 O ( 0.000000, 0.000000, -0.022855) 69 O ( 0.000000, 0.000000, -0.009259) 70 Ni ( 0.000000, 0.000000, -0.028044) 71 Ni ( 0.000000, 0.000000, -0.473096) 72 Ni ( 0.000000, 0.000000, 1.009588) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.950306 Potential: -538.391246 External: +0.000000 XC: -384.311991 Entropy (-ST): -0.392599 Local: +23.777246 -------------------------- Free energy: -513.368285 Extrapolated: -513.171985 Dipole-layer corrected work functions: 5.662280, 6.500759 eV Spin contamination: 4.253641 electrons Fermi level: -6.08152 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13430 0.24728 -6.15987 0.27578 0 338 -6.09949 0.19630 -6.13425 0.24722 0 339 -6.05993 0.13123 -6.06157 0.13384 0 340 -6.05493 0.12336 -6.04153 0.10336 1 337 -6.16992 0.28474 -6.16308 0.27878 1 338 -6.06428 0.13822 -6.11140 0.21504 1 339 -6.04381 0.10663 -6.03739 0.09755 1 340 -5.99464 0.04987 -6.00961 0.06394 No gap Forces in eV/Ang: 0 O 0.00204 0.01883 -0.36240 1 O 0.00005 0.02939 0.30803 2 O -0.37600 0.01695 -0.67818 3 O 0.37543 0.01635 -0.67737 4 O -0.01342 -0.06424 -0.02728 5 O -0.00916 0.10311 0.57655 6 O -0.00656 0.00626 -0.07657 7 O 0.00578 0.00752 -0.07645 8 O -0.02256 -0.07570 0.13708 9 O 0.00417 0.10482 -0.12135 10 O 0.03168 0.02436 -0.01037 11 O -0.01547 -0.03331 -0.02492 12 O -0.03612 0.01264 0.18876 13 O 0.03317 -0.21000 -0.05550 14 O -0.00066 -0.01024 -0.31097 15 O 0.00005 0.00345 0.34854 16 O -0.50791 -0.00392 -0.69235 17 O 0.50851 -0.00375 -0.69299 18 O -0.01028 0.07585 0.05047 19 O -0.00086 -0.01552 0.63857 20 O 0.00977 -0.01228 -0.07204 21 O -0.01064 -0.01136 -0.07106 22 O 0.04183 0.13559 -0.02274 23 O 0.01280 -0.12089 0.18120 24 O 0.03988 -0.01217 0.01726 25 O -0.08767 -0.06375 -0.00308 26 O 0.02818 -0.13101 0.06577 27 O 0.05837 0.14065 0.06758 28 O -0.16521 0.16695 0.10078 29 O 0.00061 -0.00082 -0.34783 30 O 0.00119 -0.02189 0.58279 31 O -0.58325 -0.01715 -0.69506 32 O 0.58265 -0.01684 -0.69605 33 O 0.00126 0.10437 -0.00551 34 O 0.00113 0.02569 0.58994 35 O 0.02785 0.03094 -0.07151 36 O -0.02792 0.02978 -0.06931 37 O 0.04499 0.10472 -0.10513 38 O -0.01873 -0.00898 -0.05905 39 O 0.06375 -0.16979 -0.04581 40 O -0.02181 -0.10991 -0.05083 41 O 0.00406 -0.06522 0.04783 42 O 0.03503 -0.01697 -0.10310 43 O 0.13067 -0.03934 -0.06555 44 O 0.00026 -0.19042 1.45079 45 O 0.00039 0.17371 1.49217 46 O 0.00061 0.00549 1.31585 47 Ru -0.00044 0.00551 1.70395 48 Ru -0.00010 -0.04489 -2.11194 49 Ru 0.00151 -0.04805 0.26270 50 Ru 0.00240 -0.00131 -0.24982 51 Ru 0.02049 -0.02705 -0.00561 52 Ru -0.01912 0.06993 -0.12441 53 Ru 0.00996 0.00742 0.09319 54 Ru 0.00333 0.10476 0.06699 55 Ru 0.00023 -0.03108 1.62404 56 Ru -0.00138 0.10050 -2.50499 57 Ru 0.00001 0.00471 0.21086 58 Ru -0.00222 -0.01003 -0.27554 59 Ru 0.01532 0.07769 -0.10564 60 Ru -0.00637 -0.07974 -0.05370 61 Ru -0.00070 0.02653 1.70390 62 Ru 0.00002 -0.04262 -2.50663 63 Ru -0.00188 0.03947 0.03280 64 Ru -0.00176 0.00120 -0.31076 65 Ru -0.00111 0.07592 -0.08403 66 Ru 0.01601 -0.00821 0.08792 67 Ru 0.04081 0.01332 0.43337 68 O -0.02183 -0.05127 -0.30063 69 O -0.12839 -0.17628 -0.07550 70 Ni -0.03348 -0.02248 -0.13033 71 Ni -0.00289 0.07046 0.18431 72 Ni 0.02913 -0.14977 0.02241 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197570 0.014314 20.150828 ( 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 -0.000279 0.023902 23.389166 ( 0.0000, 0.0000, 0.0000) 9 O 3.194850 -0.000759 22.634953 ( 0.0000, 0.0000, 0.0000) 10 O 1.235496 1.563257 21.427925 ( 0.0000, 0.0000, 0.0000) 11 O 5.156552 1.565130 21.427418 ( 0.0000, 0.0000, 0.0000) 12 O 0.012428 0.063999 25.875651 ( 0.0000, 0.0000, 0.0000) 13 O 4.412091 1.524592 24.729997 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198246 3.126755 20.158756 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003260 3.115344 23.386208 ( 0.0000, 0.0000, 0.0000) 23 O 3.197030 3.137514 22.563205 ( 0.0000, 0.0000, 0.0000) 24 O 1.241639 4.675989 21.420970 ( 0.0000, 0.0000, 0.0000) 25 O 5.154446 4.674414 21.417784 ( 0.0000, 0.0000, 0.0000) 26 O -0.020038 3.009097 25.879713 ( 0.0000, 0.0000, 0.0000) 27 O 4.403836 4.680877 24.673229 ( 0.0000, 0.0000, 0.0000) 28 O 1.988058 4.678816 24.666165 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196814 6.215659 20.142416 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.022716 6.249105 23.314170 ( 0.0000, 0.0000, 0.0000) 38 O 3.197756 6.229136 22.682039 ( 0.0000, 0.0000, 0.0000) 39 O 1.249215 7.788850 21.413299 ( 0.0000, 0.0000, 0.0000) 40 O 5.141759 7.788794 21.407655 ( 0.0000, 0.0000, 0.0000) 41 O -0.000107 6.210747 25.721568 ( 0.0000, 0.0000, 0.0000) 42 O 4.398201 7.763484 24.759628 ( 0.0000, 0.0000, 0.0000) 43 O 1.984692 7.760863 24.758166 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002679 0.009715 21.455955 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196416 1.579565 21.386929 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193959 -0.015727 24.495369 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000710 1.551272 24.843808 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000273 3.123564 21.469306 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199282 4.710245 21.437761 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000848 6.238406 21.459494 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195644 7.739967 21.424492 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194227 6.148793 25.062507 ( 0.0000, 0.0000, 0.0000) 68 O 3.200701 6.160845 26.732454 ( 0.0000, 0.0000, 0.0000) 69 O 1.982406 1.529548 24.733465 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003343 7.735074 24.606663 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001550 4.733926 24.584092 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.198507 3.134626 24.498236 ( 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 08:26:01 -2.46 +inf -513.377432 2 1 +0.3550 iter: 2 08:26:54 -2.90 -2.49 -514.680546 3 1 -0.4630 iter: 3 08:27:47 -3.35 -2.02 -513.220920 3 1 +0.0054 iter: 4 08:28:41 -3.66 -2.91 -513.215192 3 1 +0.1435 iter: 5 08:29:34 -4.25 -2.92 -513.202483 3 1 +0.0804 iter: 6 08:30:27 -4.27 -3.11 -513.201369 3 1 +0.1825 iter: 7 08:31:20 -4.60 -3.12 -513.199020 2 1 +0.1825 iter: 8 08:32:13 -4.79 -3.21 -513.200407 3 1 +0.2786 iter: 9 08:33:06 -4.86 -3.19 -513.196983 2 1 +0.2341 iter: 10 08:33:59 -5.19 -3.30 -513.196394 2 1 +0.2633 iter: 11 08:34:52 -5.15 -3.34 -513.196254 2 1 +0.2885 iter: 12 08:35:45 -6.01 -3.34 -513.196424 2 1 +0.2717 iter: 13 08:36:38 -5.31 -3.33 -513.197331 2 1 +0.4249 iter: 14 08:37:31 -5.26 -3.33 -513.196208 2 1 +0.3963 iter: 15 08:38:24 -5.46 -3.37 -513.197122 2 1 +0.4352 iter: 16 08:39:17 -5.48 -3.34 -513.198003 2 1 +0.3440 iter: 17 08:40:10 -5.78 -3.21 -513.196317 2 1 +0.3738 iter: 18 08:41:03 -5.25 -3.30 -513.195203 2 1 +0.4068 iter: 19 08:41:56 -5.03 -3.39 -513.195414 2 1 +0.4462 iter: 20 08:42:49 -5.38 -3.39 -513.197903 2 1 +0.3628 iter: 21 08:43:42 -4.88 -3.22 -513.195003 2 1 +0.4420 iter: 22 08:44:35 -5.21 -3.41 -513.193252 2 1 +0.4156 iter: 23 08:45:28 -5.31 -3.62 -513.193138 2 1 +0.3785 iter: 24 08:46:22 -5.41 -3.80 -513.193706 2 1 +0.3758 iter: 25 08:47:15 -5.99 -3.77 -513.193139 2 1 +0.3846 iter: 26 08:48:08 -5.78 -3.84 -513.193066 2 1 +0.3772 iter: 27 08:49:01 -6.06 -3.69 -513.193344 2 1 +0.4004 iter: 28 08:49:54 -6.70 -3.73 -513.193088 2 1 +0.3847 iter: 29 08:50:47 -6.61 -3.84 -513.193243 2 1 +0.3810 iter: 30 08:51:40 -6.44 -3.87 -513.192843 2 1 +0.3892 iter: 31 08:52:33 -5.86 -3.88 -513.192375 2 1 +0.3806 iter: 32 08:53:26 -5.74 -3.73 -513.193090 2 1 +0.3954 iter: 33 08:54:19 -6.11 -3.83 -513.192871 2 1 +0.3808 iter: 34 08:55:12 -6.19 -4.02 -513.193414 2 1 +0.3909 Converged after 34 iterations. Dipole moment: (-56.805296, -52.173880, -0.267979) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.397402) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001650) 1 O ( 0.000000, 0.000000, 0.003172) 2 O ( 0.000000, 0.000000, -0.011527) 3 O ( 0.000000, 0.000000, -0.011530) 4 O ( 0.000000, 0.000000, -0.005762) 5 O ( 0.000000, 0.000000, 0.008540) 6 O ( 0.000000, 0.000000, -0.002721) 7 O ( 0.000000, 0.000000, -0.002697) 8 O ( 0.000000, 0.000000, -0.027447) 9 O ( 0.000000, 0.000000, -0.010628) 10 O ( 0.000000, 0.000000, -0.001103) 11 O ( 0.000000, 0.000000, -0.001165) 12 O ( 0.000000, 0.000000, 0.139999) 13 O ( 0.000000, 0.000000, -0.011219) 14 O ( 0.000000, 0.000000, -0.013549) 15 O ( 0.000000, 0.000000, 0.001822) 16 O ( 0.000000, 0.000000, -0.018489) 17 O ( 0.000000, 0.000000, -0.018484) 18 O ( 0.000000, 0.000000, -0.001848) 19 O ( 0.000000, 0.000000, 0.009016) 20 O ( 0.000000, 0.000000, -0.002370) 21 O ( 0.000000, 0.000000, -0.002343) 22 O ( 0.000000, 0.000000, -0.021384) 23 O ( 0.000000, 0.000000, 0.040729) 24 O ( 0.000000, 0.000000, -0.004667) 25 O ( 0.000000, 0.000000, -0.004890) 26 O ( 0.000000, 0.000000, 0.160495) 27 O ( 0.000000, 0.000000, 0.013139) 28 O ( 0.000000, 0.000000, 0.014093) 29 O ( 0.000000, 0.000000, -0.014514) 30 O ( 0.000000, 0.000000, 0.003096) 31 O ( 0.000000, 0.000000, -0.002610) 32 O ( 0.000000, 0.000000, -0.002696) 33 O ( 0.000000, 0.000000, -0.013208) 34 O ( 0.000000, 0.000000, 0.000490) 35 O ( 0.000000, 0.000000, 0.000002) 36 O ( 0.000000, 0.000000, -0.000032) 37 O ( 0.000000, 0.000000, -0.032837) 38 O ( 0.000000, 0.000000, -0.024845) 39 O ( 0.000000, 0.000000, -0.000908) 40 O ( 0.000000, 0.000000, -0.001435) 41 O ( 0.000000, 0.000000, -0.106882) 42 O ( 0.000000, 0.000000, -0.026546) 43 O ( 0.000000, 0.000000, -0.025818) 44 O ( 0.000000, 0.000000, -0.007048) 45 O ( 0.000000, 0.000000, 0.156303) 46 O ( 0.000000, 0.000000, -0.029214) 47 Ru ( 0.000000, 0.000000, 0.076584) 48 Ru ( 0.000000, 0.000000, 0.701640) 49 Ru ( 0.000000, 0.000000, -0.082887) 50 Ru ( 0.000000, 0.000000, 0.055539) 51 Ru ( 0.000000, 0.000000, -0.108580) 52 Ru ( 0.000000, 0.000000, 0.120645) 53 Ru ( 0.000000, 0.000000, -0.653806) 54 Ru ( 0.000000, 0.000000, 0.705387) 55 Ru ( 0.000000, 0.000000, -0.451987) 56 Ru ( 0.000000, 0.000000, 0.564263) 57 Ru ( 0.000000, 0.000000, -0.084618) 58 Ru ( 0.000000, 0.000000, 0.021090) 59 Ru ( 0.000000, 0.000000, -0.126393) 60 Ru ( 0.000000, 0.000000, -0.263375) 61 Ru ( 0.000000, 0.000000, -0.097032) 62 Ru ( 0.000000, 0.000000, -0.755988) 63 Ru ( 0.000000, 0.000000, -0.026126) 64 Ru ( 0.000000, 0.000000, 0.032174) 65 Ru ( 0.000000, 0.000000, 0.045883) 66 Ru ( 0.000000, 0.000000, 0.048255) 67 Ru ( 0.000000, 0.000000, 0.006507) 68 O ( 0.000000, 0.000000, -0.020509) 69 O ( 0.000000, 0.000000, -0.010258) 70 Ni ( 0.000000, 0.000000, -0.006541) 71 Ni ( 0.000000, 0.000000, -0.481477) 72 Ni ( 0.000000, 0.000000, 1.046966) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.360202 Potential: -538.682319 External: +0.000000 XC: -384.448213 Entropy (-ST): -0.399179 Local: +23.776506 -------------------------- Free energy: -513.393003 Extrapolated: -513.193414 Dipole-layer corrected work functions: 5.660326, 6.473351 eV Spin contamination: 4.236981 electrons Fermi level: -6.06684 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12658 0.25587 -6.13221 0.26236 0 338 -6.09305 0.20937 -6.10083 0.22124 0 339 -6.05386 0.14516 -6.02942 0.10707 0 340 -6.04969 0.13836 -6.02631 0.10259 1 337 -6.16203 0.29011 -6.12351 0.25216 1 338 -6.05584 0.14841 -6.09240 0.20836 1 339 -6.03901 0.12145 -6.01452 0.08664 1 340 -5.99526 0.06429 -5.98753 0.05664 No gap Forces in eV/Ang: 0 O 0.00179 0.02368 -0.37869 1 O -0.00013 -0.02471 0.43180 2 O -0.46286 0.01434 -0.68607 3 O 0.46224 0.01388 -0.68528 4 O -0.01422 -0.04503 -0.04501 5 O -0.00362 0.10191 0.57787 6 O -0.00462 0.00918 -0.06705 7 O 0.00406 0.01047 -0.06694 8 O -0.01250 -0.08704 0.03301 9 O -0.00125 0.08001 0.01555 10 O 0.01028 0.07297 -0.03498 11 O 0.01533 0.04398 -0.04822 12 O -0.03409 -0.01937 0.15345 13 O 0.02821 -0.15641 -0.01612 14 O -0.00043 -0.01909 -0.29753 15 O 0.00027 0.06844 0.40569 16 O -0.43208 -0.01861 -0.68718 17 O 0.43256 -0.01833 -0.68786 18 O -0.01244 0.09302 -0.04738 19 O 0.00176 -0.00622 0.62835 20 O 0.00747 -0.01350 -0.07215 21 O -0.00846 -0.01264 -0.07109 22 O 0.02522 0.11407 -0.03059 23 O 0.00712 -0.04292 0.08203 24 O 0.02050 0.04060 -0.01814 25 O -0.02833 0.01874 -0.02790 26 O 0.02427 -0.13665 0.06416 27 O 0.00651 0.12193 0.07891 28 O -0.03881 0.14763 0.12560 29 O 0.00080 0.00401 -0.35192 30 O 0.00119 -0.02427 0.45535 31 O -0.61275 0.00047 -0.70055 32 O 0.61207 0.00080 -0.70137 33 O 0.00177 0.05039 0.00891 34 O 0.00094 0.01357 0.58197 35 O 0.02008 0.03261 -0.08591 36 O -0.02047 0.03089 -0.08416 37 O 0.03798 0.09462 -0.09531 38 O -0.00923 -0.02197 -0.07774 39 O 0.00954 -0.02184 -0.05071 40 O 0.01113 0.00546 -0.05397 41 O -0.00295 0.01876 0.04076 42 O 0.05354 -0.04056 -0.06312 43 O 0.07353 -0.04692 -0.03858 44 O 0.00024 -0.09582 1.36789 45 O 0.00028 -0.01418 1.43005 46 O 0.00080 0.10263 1.37162 47 Ru -0.00023 0.00754 1.71966 48 Ru -0.00010 -0.09104 -2.36759 49 Ru 0.00137 -0.05068 0.30503 50 Ru 0.00104 -0.01030 -0.26705 51 Ru 0.00575 -0.08726 0.04629 52 Ru 0.00784 -0.12084 0.02844 53 Ru -0.00153 -0.01226 -0.13502 54 Ru -0.00278 0.08818 0.05256 55 Ru 0.00026 -0.01535 1.61904 56 Ru -0.00150 0.10460 -2.31458 57 Ru -0.00005 0.00828 0.18816 58 Ru -0.00302 0.00227 -0.28806 59 Ru -0.01885 -0.06178 0.01308 60 Ru -0.00719 -0.00317 0.05374 61 Ru -0.00042 0.01022 1.70226 62 Ru 0.00008 -0.00545 -2.50266 63 Ru -0.00173 0.04371 0.01566 64 Ru -0.00241 -0.00583 -0.31921 65 Ru -0.02186 -0.06425 -0.03647 66 Ru 0.02074 -0.01253 0.02982 67 Ru -0.00778 -0.03522 -0.08361 68 O -0.01284 -0.03951 0.16827 69 O -0.08289 -0.13909 -0.05066 70 Ni 0.00337 -0.04043 -0.04905 71 Ni -0.00415 0.04294 0.09716 72 Ni -0.01180 -0.05143 0.03059 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197166 0.012372 20.149829 ( 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 -0.000834 0.021538 23.392035 ( 0.0000, 0.0000, 0.0000) 9 O 3.194956 0.002069 22.632763 ( 0.0000, 0.0000, 0.0000) 10 O 1.236076 1.564349 21.427362 ( 0.0000, 0.0000, 0.0000) 11 O 5.156493 1.564829 21.426444 ( 0.0000, 0.0000, 0.0000) 12 O 0.011345 0.064477 25.880492 ( 0.0000, 0.0000, 0.0000) 13 O 4.413172 1.519045 24.728830 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197919 3.129220 20.158856 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002237 3.119142 23.385674 ( 0.0000, 0.0000, 0.0000) 23 O 3.197346 3.134755 22.567442 ( 0.0000, 0.0000, 0.0000) 24 O 1.242636 4.676178 21.421062 ( 0.0000, 0.0000, 0.0000) 25 O 5.152473 4.673423 21.417419 ( 0.0000, 0.0000, 0.0000) 26 O -0.019219 3.005913 25.882535 ( 0.0000, 0.0000, 0.0000) 27 O 4.404849 4.684837 24.675571 ( 0.0000, 0.0000, 0.0000) 28 O 1.984743 4.683571 24.669777 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196877 6.218168 20.142620 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.021437 6.252115 23.311290 ( 0.0000, 0.0000, 0.0000) 38 O 3.197328 6.228723 22.680024 ( 0.0000, 0.0000, 0.0000) 39 O 1.250456 7.785726 21.411823 ( 0.0000, 0.0000, 0.0000) 40 O 5.141367 7.786963 21.406071 ( 0.0000, 0.0000, 0.0000) 41 O -0.000075 6.209852 25.723188 ( 0.0000, 0.0000, 0.0000) 42 O 4.399339 7.762656 24.757101 ( 0.0000, 0.0000, 0.0000) 43 O 1.987952 7.759512 24.756547 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002125 0.008631 21.456312 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196136 1.580661 21.384623 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194195 -0.016325 24.496071 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000691 1.552009 24.845106 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000442 3.124654 21.467169 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199033 4.708438 21.437172 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000681 6.239135 21.457166 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196134 7.739618 21.426175 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194944 6.149338 25.064834 ( 0.0000, 0.0000, 0.0000) 68 O 3.200179 6.159431 26.733665 ( 0.0000, 0.0000, 0.0000) 69 O 1.978954 1.524860 24.731496 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003865 7.734408 24.603745 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001669 4.736006 24.588346 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.198879 3.131239 24.498993 ( 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 08:57:38 -2.69 +inf -516.579114 3 1 -0.2978 iter: 2 08:58:31 -1.83 -1.86 -553.277897 4 1 -0.5295 iter: 3 08:59:24 -2.00 -1.34 -513.529513 4 1 +0.0378 iter: 4 09:00:17 -3.04 -2.33 -513.154607 2 1 +0.5781 iter: 5 09:01:10 -3.69 -2.82 -513.154594 2 1 +0.7265 iter: 6 09:02:03 -3.52 -2.90 -513.197357 3 1 +1.5415 iter: 7 09:02:56 -3.60 -2.92 -513.201390 2 1 +1.7743 iter: 8 09:03:49 -4.13 -3.03 -513.207145 2 1 +1.9565 iter: 9 09:04:43 -4.71 -3.03 -513.193452 2 1 +1.7196 iter: 10 09:05:36 -4.33 -3.11 -513.181057 2 1 +1.2204 iter: 11 09:06:29 -4.60 -3.21 -513.186057 2 1 +1.1979 iter: 12 09:07:22 -4.87 -3.13 -513.186985 3 1 +1.3071 iter: 13 09:08:15 -4.93 -3.11 -513.181977 2 1 +1.2383 iter: 14 09:09:08 -5.01 -3.32 -513.183136 2 1 +1.2486 iter: 15 09:10:01 -5.12 -3.35 -513.183109 2 1 +1.2440 iter: 16 09:10:54 -4.77 -3.38 -513.201801 3 1 +1.4634 iter: 17 09:11:47 -4.82 -2.99 -513.182621 2 1 +1.2562 iter: 18 09:12:40 -5.23 -3.52 -513.182458 2 1 +1.2518 iter: 19 09:13:34 -5.40 -3.66 -513.183043 2 1 +1.2602 iter: 20 09:14:27 -5.73 -3.72 -513.181540 2 1 +1.2363 iter: 21 09:15:20 -5.56 -3.78 -513.182435 2 1 +1.2254 iter: 22 09:16:13 -5.69 -3.90 -513.181006 2 1 +1.2520 iter: 23 09:17:06 -5.85 -3.93 -513.182615 2 1 +1.2772 iter: 24 09:17:59 -5.28 -3.85 -513.178989 2 1 +1.2259 iter: 25 09:18:52 -5.06 -3.91 -513.177975 2 1 +1.1723 iter: 26 09:19:45 -5.05 -3.72 -513.178365 2 1 +1.0647 iter: 27 09:20:38 -5.27 -3.65 -513.179581 2 1 +1.1095 iter: 28 09:21:31 -5.33 -3.78 -513.182407 2 1 +1.1024 iter: 29 09:22:25 -5.49 -3.55 -513.178410 2 1 +1.1522 iter: 30 09:23:18 -5.51 -3.79 -513.178345 2 1 +1.2004 iter: 31 09:24:11 -5.76 -3.72 -513.179312 2 1 +1.2108 iter: 32 09:25:04 -5.65 -3.95 -513.178171 2 1 +1.2203 iter: 33 09:25:57 -5.79 -3.66 -513.178706 2 1 +1.2752 iter: 34 09:26:50 -5.35 -3.85 -513.177200 2 1 +1.1120 iter: 35 09:27:43 -5.55 -3.69 -513.178626 2 1 +1.0964 iter: 36 09:28:36 -6.06 -3.79 -513.178383 2 1 +1.1362 iter: 37 09:29:29 -5.60 -3.72 -513.180197 2 1 +1.0763 iter: 38 09:30:22 -5.16 -3.93 -513.184175 2 1 +1.0233 iter: 39 09:31:15 -5.02 -3.76 -513.178442 2 1 +1.1425 iter: 40 09:32:08 -5.22 -3.99 -513.178391 2 1 +1.2358 iter: 41 09:33:02 -5.64 -3.90 -513.180195 2 1 +1.1649 iter: 42 09:33:55 -5.27 -3.98 -513.184036 2 1 +1.1642 iter: 43 09:34:48 -5.02 -3.59 -513.178621 2 1 +1.2201 iter: 44 09:35:41 -5.33 -3.90 -513.179427 2 1 +1.2899 iter: 45 09:36:34 -5.62 -3.86 -513.180067 2 1 +1.1645 iter: 46 09:37:27 -5.32 -3.82 -513.184786 3 1 +1.2050 iter: 47 09:38:20 -5.44 -3.39 -513.179749 2 1 +1.2027 iter: 48 09:39:15 -5.42 -4.04 -513.180450 2 1 +1.2907 iter: 49 09:40:08 -5.27 -3.88 -513.181627 2 1 +1.1538 iter: 50 09:41:01 -5.41 -4.04 -513.183385 2 1 +1.1760 iter: 51 09:41:54 -4.33 -3.88 -513.176325 2 1 +1.0209 iter: 52 09:42:47 -4.68 -3.62 -513.179821 2 1 +1.0452 iter: 53 09:43:40 -5.23 -3.92 -513.181712 2 1 +0.9712 iter: 54 09:44:33 -5.61 -3.71 -513.181921 2 1 +0.9980 iter: 55 09:45:26 -5.42 -3.61 -513.183341 2 1 +1.0350 iter: 56 09:46:19 -5.42 -3.73 -513.181833 2 1 +0.9831 iter: 57 09:47:13 -5.00 -3.80 -513.185180 2 1 +0.8173 iter: 58 09:48:06 -4.76 -3.72 -513.185754 2 1 +0.9455 iter: 59 09:48:59 -4.94 -3.39 -513.185541 2 1 +0.9374 iter: 60 09:49:52 -5.64 -3.84 -513.185603 2 1 +0.9667 iter: 61 09:50:45 -5.30 -3.69 -513.189057 1 1 +0.8785 iter: 62 09:51:38 -5.54 -3.70 -513.188205 2 1 +0.8827 iter: 63 09:52:31 -5.16 -3.69 -513.195990 2 1 +0.7175 iter: 64 09:53:24 -5.60 -3.28 -513.191712 2 1 +0.7783 iter: 65 09:54:17 -4.99 -3.45 -513.188682 2 1 +0.8300 iter: 66 09:55:11 -4.61 -3.69 -513.195717 2 1 +0.7435 iter: 67 09:56:04 -4.37 -3.38 -513.194524 2 1 +0.9225 iter: 68 09:56:57 -4.46 -3.32 -513.197417 2 1 +0.6799 iter: 69 09:57:50 -4.65 -3.47 -513.225150 2 1 +0.4403 iter: 70 09:58:43 -4.69 -2.86 -513.202254 3 1 +0.5083 iter: 71 09:59:36 -4.75 -3.52 -513.221014 2 1 +0.4131 iter: 72 10:00:29 -4.74 -3.31 -513.198417 2 1 +0.5585 iter: 73 10:01:22 -4.80 -3.51 -513.194264 2 1 +0.6066 iter: 74 10:02:15 -5.41 -3.46 -513.194613 2 1 +0.5807 iter: 75 10:03:09 -5.62 -3.58 -513.194437 2 1 +0.5234 iter: 76 10:04:02 -5.64 -3.64 -513.197364 2 1 +0.5012 iter: 77 10:04:55 -5.82 -3.66 -513.195574 2 1 +0.5173 iter: 78 10:05:48 -5.44 -3.66 -513.202754 2 1 +0.4471 iter: 79 10:06:41 -4.44 -3.52 -513.187735 2 1 +0.7033 iter: 80 10:07:34 -5.19 -3.48 -513.186368 2 1 +0.7209 iter: 81 10:08:27 -5.63 -3.65 -513.186952 2 1 +0.6834 iter: 82 10:09:21 -5.61 -3.56 -513.186337 2 1 +0.6659 iter: 83 10:10:14 -6.19 -3.93 -513.185952 2 1 +0.6806 iter: 84 10:11:07 -5.73 -3.96 -513.188771 2 1 +0.6232 iter: 85 10:12:00 -5.68 -3.88 -513.185714 2 1 +0.6927 iter: 86 10:12:53 -5.18 -3.91 -513.183098 2 1 +0.8491 iter: 87 10:13:46 -5.17 -3.66 -513.186347 2 1 +0.7130 iter: 88 10:14:39 -5.82 -4.04 -513.185396 2 1 +0.7672 iter: 89 10:15:32 -5.41 -4.01 -513.185302 2 1 +0.8954 iter: 90 10:16:25 -5.47 -3.83 -513.186995 2 1 +0.7457 iter: 91 10:17:19 -5.59 -4.02 -513.187310 2 1 +0.8422 iter: 92 10:18:12 -5.47 -3.86 -513.189982 2 1 +0.6899 iter: 93 10:19:05 -5.14 -3.78 -513.189400 2 1 +0.9029 iter: 94 10:19:58 -5.32 -3.67 -513.192015 2 1 +0.7863 iter: 95 10:20:51 -5.22 -3.64 -513.194075 2 1 +0.8488 iter: 96 10:21:44 -5.18 -3.25 -513.192439 3 1 +0.8020 iter: 97 10:22:37 -5.25 -3.66 -513.196325 2 1 +0.8545 iter: 98 10:23:30 -5.22 -3.52 -513.196739 2 1 +0.7773 iter: 99 10:24:23 -5.08 -3.33 -513.197391 2 1 +0.7676 iter: 100 10:25:17 -4.67 -3.46 -513.219440 2 1 +0.5215 iter: 101 10:26:10 -4.82 -2.92 -513.203565 3 1 +0.6827 iter: 102 10:27:03 -4.99 -3.40 -513.209894 2 1 +0.5386 iter: 103 10:27:56 -5.02 -3.35 -513.202081 2 1 +0.7634 iter: 104 10:28:49 -4.94 -3.38 -513.209192 2 1 +0.6929 iter: 105 10:29:42 -4.96 -3.02 -513.201326 3 1 +0.6948 iter: 106 10:30:35 -5.22 -3.45 -513.205255 2 1 +0.6354 iter: 107 10:31:28 -4.90 -3.39 -513.195171 3 1 +0.8316 iter: 108 10:32:21 -4.88 -3.59 -513.193598 2 1 +0.8530 iter: 109 10:33:14 -5.30 -3.68 -513.195319 2 1 +0.8457 iter: 110 10:34:08 -6.02 -3.51 -513.195099 2 1 +0.8186 iter: 111 10:35:01 -5.82 -3.58 -513.196309 2 1 +0.7640 iter: 112 10:35:54 -5.54 -3.60 -513.195085 2 1 +0.7588 iter: 113 10:36:47 -5.36 -3.66 -513.198145 2 1 +0.6575 iter: 114 10:37:40 -4.76 -3.59 -513.193005 2 1 +1.0122 iter: 115 10:38:33 -5.34 -3.49 -513.192995 2 1 +0.8892 iter: 116 10:39:26 -5.74 -3.75 -513.193027 2 1 +0.8738 iter: 117 10:40:19 -6.02 -3.63 -513.193666 2 1 +0.8515 iter: 118 10:41:13 -6.05 -3.73 -513.194163 2 1 +0.8590 iter: 119 10:42:06 -6.01 -3.65 -513.195496 2 1 +0.8283 iter: 120 10:43:00 -5.60 -3.56 -513.193113 2 1 +0.9340 iter: 121 10:43:53 -5.86 -3.65 -513.193087 2 1 +0.9197 iter: 122 10:44:46 -6.07 -3.61 -513.193298 2 1 +0.8912 iter: 123 10:45:39 -5.72 -3.56 -513.192676 2 1 +0.8729 iter: 124 10:46:32 -5.37 -3.73 -513.192369 2 1 +0.8489 iter: 125 10:47:25 -5.64 -3.79 -513.193045 2 1 +0.8727 iter: 126 10:48:18 -6.16 -3.69 -513.192400 2 1 +0.8292 iter: 127 10:49:11 -5.94 -3.97 -513.192816 2 1 +0.7903 iter: 128 10:50:04 -5.85 -4.04 -513.191933 2 1 +0.8913 iter: 129 10:50:57 -5.95 -4.07 -513.191943 2 1 +0.9016 iter: 130 10:51:51 -6.44 -3.80 -513.192030 2 1 +0.9038 iter: 131 10:52:44 -6.63 -4.04 -513.191897 2 1 +0.8828 Converged after 131 iterations. Dipole moment: (-56.907205, -52.021621, -0.269031) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.905729) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.008431) 1 O ( 0.000000, 0.000000, 0.009002) 2 O ( 0.000000, 0.000000, -0.018836) 3 O ( 0.000000, 0.000000, -0.018866) 4 O ( 0.000000, 0.000000, -0.005666) 5 O ( 0.000000, 0.000000, 0.008357) 6 O ( 0.000000, 0.000000, -0.002634) 7 O ( 0.000000, 0.000000, -0.002617) 8 O ( 0.000000, 0.000000, -0.024880) 9 O ( 0.000000, 0.000000, -0.010478) 10 O ( 0.000000, 0.000000, -0.000980) 11 O ( 0.000000, 0.000000, -0.001025) 12 O ( 0.000000, 0.000000, 0.142752) 13 O ( 0.000000, 0.000000, -0.011746) 14 O ( 0.000000, 0.000000, -0.013047) 15 O ( 0.000000, 0.000000, 0.012757) 16 O ( 0.000000, 0.000000, -0.016850) 17 O ( 0.000000, 0.000000, -0.016854) 18 O ( 0.000000, 0.000000, -0.002072) 19 O ( 0.000000, 0.000000, 0.009969) 20 O ( 0.000000, 0.000000, -0.002458) 21 O ( 0.000000, 0.000000, -0.002440) 22 O ( 0.000000, 0.000000, -0.023144) 23 O ( 0.000000, 0.000000, 0.045607) 24 O ( 0.000000, 0.000000, -0.004847) 25 O ( 0.000000, 0.000000, -0.005018) 26 O ( 0.000000, 0.000000, 0.157453) 27 O ( 0.000000, 0.000000, 0.014237) 28 O ( 0.000000, 0.000000, 0.015019) 29 O ( 0.000000, 0.000000, -0.011964) 30 O ( 0.000000, 0.000000, 0.008483) 31 O ( 0.000000, 0.000000, -0.007102) 32 O ( 0.000000, 0.000000, -0.007192) 33 O ( 0.000000, 0.000000, -0.011666) 34 O ( 0.000000, 0.000000, 0.001879) 35 O ( 0.000000, 0.000000, -0.000011) 36 O ( 0.000000, 0.000000, -0.000045) 37 O ( 0.000000, 0.000000, -0.035719) 38 O ( 0.000000, 0.000000, -0.022614) 39 O ( 0.000000, 0.000000, -0.000299) 40 O ( 0.000000, 0.000000, -0.000853) 41 O ( 0.000000, 0.000000, -0.109992) 42 O ( 0.000000, 0.000000, -0.026310) 43 O ( 0.000000, 0.000000, -0.025663) 44 O ( 0.000000, 0.000000, 0.032311) 45 O ( 0.000000, 0.000000, 0.166357) 46 O ( 0.000000, 0.000000, 0.025331) 47 Ru ( 0.000000, 0.000000, -0.111085) 48 Ru ( 0.000000, 0.000000, 0.729155) 49 Ru ( 0.000000, 0.000000, -0.093721) 50 Ru ( 0.000000, 0.000000, 0.076260) 51 Ru ( 0.000000, 0.000000, -0.090269) 52 Ru ( 0.000000, 0.000000, 0.126369) 53 Ru ( 0.000000, 0.000000, -0.669988) 54 Ru ( 0.000000, 0.000000, 0.693484) 55 Ru ( 0.000000, 0.000000, -0.441144) 56 Ru ( 0.000000, 0.000000, 0.696940) 57 Ru ( 0.000000, 0.000000, -0.104638) 58 Ru ( 0.000000, 0.000000, 0.022868) 59 Ru ( 0.000000, 0.000000, -0.140988) 60 Ru ( 0.000000, 0.000000, -0.234638) 61 Ru ( 0.000000, 0.000000, -0.055721) 62 Ru ( 0.000000, 0.000000, -0.489907) 63 Ru ( 0.000000, 0.000000, -0.039643) 64 Ru ( 0.000000, 0.000000, 0.040628) 65 Ru ( 0.000000, 0.000000, 0.030909) 66 Ru ( 0.000000, 0.000000, 0.052707) 67 Ru ( 0.000000, 0.000000, 0.007598) 68 O ( 0.000000, 0.000000, -0.019875) 69 O ( 0.000000, 0.000000, -0.010690) 70 Ni ( 0.000000, 0.000000, 0.040560) 71 Ni ( 0.000000, 0.000000, -0.487368) 72 Ni ( 0.000000, 0.000000, 1.072063) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.369808 Potential: -538.708335 External: +0.000000 XC: -384.434773 Entropy (-ST): -0.409538 Local: +23.786173 -------------------------- Free energy: -513.396666 Extrapolated: -513.191897 Dipole-layer corrected work functions: 5.656692, 6.472909 eV Spin contamination: 3.967049 electrons Fermi level: -6.06480 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13350 0.26601 -6.12232 0.25320 0 338 -6.09982 0.22276 -6.06300 0.16366 0 339 -6.06656 0.16960 -6.02641 0.10565 0 340 -6.05266 0.14653 -6.01309 0.08743 1 337 -6.16134 0.29111 -6.09459 0.21490 1 338 -6.05810 0.15551 -6.08114 0.19366 1 339 -6.04503 0.13413 -6.00595 0.07853 1 340 -6.03760 0.12241 -5.97939 0.05114 No gap Forces in eV/Ang: 0 O 0.00136 0.02786 -0.37242 1 O -0.00002 -0.00653 0.34989 2 O -0.48498 0.01787 -0.68245 3 O 0.48437 0.01743 -0.68184 4 O -0.00914 -0.03573 -0.01133 5 O -0.00118 0.09774 0.58728 6 O -0.00399 0.01187 -0.06244 7 O 0.00363 0.01300 -0.06275 8 O -0.00595 -0.06340 -0.04127 9 O -0.00157 0.03688 0.08440 10 O -0.01232 0.06665 -0.03546 11 O 0.02895 0.06345 -0.04418 12 O -0.02956 -0.01614 0.07378 13 O 0.02696 -0.08843 0.00534 14 O -0.00049 -0.01621 -0.30497 15 O 0.00054 -0.00230 0.53406 16 O -0.46305 -0.01738 -0.68962 17 O 0.46349 -0.01699 -0.69032 18 O -0.00932 0.06408 -0.09262 19 O 0.00243 -0.00435 0.61285 20 O 0.01280 -0.01371 -0.06017 21 O -0.01380 -0.01268 -0.05947 22 O 0.01122 0.08376 -0.01564 23 O 0.00213 0.00593 0.00693 24 O 0.00105 0.05724 -0.03010 25 O 0.01690 0.05844 -0.03224 26 O 0.02304 -0.11319 0.07412 27 O -0.00732 0.07172 0.05599 28 O 0.03404 0.09389 0.09577 29 O 0.00084 -0.00000 -0.35077 30 O 0.00116 0.02714 0.43707 31 O -0.53705 -0.00204 -0.69685 32 O 0.53647 -0.00170 -0.69763 33 O 0.00206 0.02123 0.04227 34 O 0.00053 0.01119 0.56570 35 O 0.01106 0.02998 -0.08939 36 O -0.01166 0.02782 -0.08853 37 O 0.02669 0.05900 -0.05238 38 O -0.00255 -0.02921 -0.05445 39 O -0.01730 0.06659 -0.04221 40 O 0.02096 0.06915 -0.04178 41 O -0.00589 0.07067 0.02519 42 O 0.04398 -0.03788 -0.02715 43 O -0.00138 -0.04062 -0.02590 44 O 0.00027 0.05125 1.42283 45 O 0.00026 -0.04112 1.37122 46 O 0.00093 -0.02315 1.45798 47 Ru -0.00017 -0.00449 1.71212 48 Ru -0.00011 -0.04439 -2.43541 49 Ru 0.00067 -0.03501 0.27912 50 Ru 0.00065 -0.02473 -0.27171 51 Ru 0.00071 -0.07525 0.04511 52 Ru 0.01463 -0.12178 0.08082 53 Ru 0.00336 -0.04098 -0.18324 54 Ru -0.00419 0.01203 0.10800 55 Ru 0.00027 0.00173 1.62922 56 Ru -0.00172 0.06601 -2.43459 57 Ru -0.00057 0.00705 0.18525 58 Ru -0.00271 0.00859 -0.29468 59 Ru -0.02141 -0.06935 0.04313 60 Ru -0.00881 0.00654 0.07678 61 Ru -0.00028 0.00893 1.68834 62 Ru -0.00001 -0.03597 -2.30071 63 Ru -0.00176 0.04275 0.00334 64 Ru -0.00215 -0.00053 -0.31612 65 Ru -0.01869 -0.07318 -0.02416 66 Ru 0.01502 -0.00748 -0.00303 67 Ru -0.01959 -0.01914 -0.10268 68 O -0.00779 -0.02087 0.22480 69 O -0.01533 -0.08348 -0.03012 70 Ni 0.02020 -0.04518 -0.00397 71 Ni -0.00442 0.06164 0.05067 72 Ni -0.02981 -0.00549 0.03874 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196673 0.010027 20.148988 ( 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 -0.001409 0.018411 23.393422 ( 0.0000, 0.0000, 0.0000) 9 O 3.195031 0.005011 22.632604 ( 0.0000, 0.0000, 0.0000) 10 O 1.236253 1.566448 21.426241 ( 0.0000, 0.0000, 0.0000) 11 O 5.157010 1.565761 21.424826 ( 0.0000, 0.0000, 0.0000) 12 O 0.009864 0.064658 25.885668 ( 0.0000, 0.0000, 0.0000) 13 O 4.414571 1.512868 24.727940 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197482 3.132374 20.157064 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001190 3.123918 23.384988 ( 0.0000, 0.0000, 0.0000) 23 O 3.197641 3.132634 22.570981 ( 0.0000, 0.0000, 0.0000) 24 O 1.243429 4.677446 21.420575 ( 0.0000, 0.0000, 0.0000) 25 O 5.151256 4.673773 21.416518 ( 0.0000, 0.0000, 0.0000) 26 O -0.018068 3.001103 25.886459 ( 0.0000, 0.0000, 0.0000) 27 O 4.405586 4.689336 24.678463 ( 0.0000, 0.0000, 0.0000) 28 O 1.982738 4.689157 24.674464 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196972 6.220668 20.143758 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.019869 6.255667 23.307991 ( 0.0000, 0.0000, 0.0000) 38 O 3.196932 6.227791 22.677485 ( 0.0000, 0.0000, 0.0000) 39 O 1.251132 7.784557 21.409794 ( 0.0000, 0.0000, 0.0000) 40 O 5.141430 7.786869 21.403977 ( 0.0000, 0.0000, 0.0000) 41 O -0.000163 6.210570 25.724968 ( 0.0000, 0.0000, 0.0000) 42 O 4.401081 7.761295 24.754481 ( 0.0000, 0.0000, 0.0000) 43 O 1.990395 7.757636 24.754618 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001627 0.006443 21.457388 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196157 1.579718 21.384149 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194518 -0.017769 24.493455 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000752 1.552371 24.848672 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000235 3.124514 21.466057 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198640 4.706854 21.438020 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000240 6.238667 21.454643 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196798 7.739234 21.427438 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195240 6.149688 25.067073 ( 0.0000, 0.0000, 0.0000) 68 O 3.199581 6.157901 26.737287 ( 0.0000, 0.0000, 0.0000) 69 O 1.976040 1.519482 24.729258 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003900 7.733012 24.601267 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001858 4.739158 24.592926 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.198603 3.128293 24.500438 ( 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 10:55:10 -2.70 +inf -515.280649 3 1 +1.6662 iter: 2 10:56:03 -1.96 -1.94 -538.784209 3 1 +0.8635 iter: 3 10:56:56 -2.25 -1.43 -513.561784 4 1 +0.6479 iter: 4 10:57:49 -2.73 -2.32 -513.221960 3 1 +0.6590 iter: 5 10:58:42 -3.14 -2.90 -513.207916 2 1 +0.7796 iter: 6 10:59:35 -4.08 -3.06 -513.203057 2 1 +0.6610 iter: 7 11:00:29 -4.21 -3.21 -513.201570 3 1 +0.7061 iter: 8 11:01:22 -4.71 -3.34 -513.203209 2 1 +0.6604 iter: 9 11:02:15 -4.82 -3.38 -513.207146 2 1 +0.5960 iter: 10 11:03:08 -4.95 -3.39 -513.212467 2 1 +0.5534 iter: 11 11:04:01 -5.01 -3.33 -513.203938 2 1 +0.7504 iter: 12 11:04:54 -5.26 -3.32 -513.204530 2 1 +0.6509 iter: 13 11:05:47 -5.47 -3.46 -513.206288 2 1 +0.6274 iter: 14 11:06:40 -5.97 -3.49 -513.206029 2 1 +0.6051 iter: 15 11:07:33 -5.69 -3.44 -513.209489 2 1 +0.5239 iter: 16 11:08:26 -4.92 -3.39 -513.201321 2 1 +0.7896 iter: 17 11:09:19 -5.25 -3.45 -513.205920 3 1 +0.8848 iter: 18 11:10:13 -5.50 -3.23 -513.201343 2 1 +0.7778 iter: 19 11:11:06 -5.83 -3.56 -513.202470 2 1 +0.7419 iter: 20 11:11:59 -6.16 -3.59 -513.201097 2 1 +0.7802 iter: 21 11:12:52 -5.68 -3.60 -513.200076 2 1 +0.7833 iter: 22 11:13:45 -5.55 -3.62 -513.204027 3 1 +0.7734 iter: 23 11:14:38 -5.75 -3.46 -513.201263 2 1 +0.7596 iter: 24 11:15:31 -5.74 -3.72 -513.201074 2 1 +0.7396 iter: 25 11:16:24 -5.49 -3.76 -513.202774 2 1 +0.6775 iter: 26 11:17:17 -5.20 -3.72 -513.199408 2 1 +0.8110 iter: 27 11:18:10 -6.01 -3.71 -513.199960 2 1 +0.8229 iter: 28 11:19:03 -6.52 -3.80 -513.200239 2 1 +0.7941 iter: 29 11:19:56 -6.10 -3.85 -513.201727 2 1 +0.7576 iter: 30 11:20:50 -5.50 -3.80 -513.198498 2 1 +0.8734 iter: 31 11:21:43 -6.07 -3.81 -513.198938 2 1 +0.8634 iter: 32 11:22:36 -6.08 -3.77 -513.199395 2 1 +0.8653 iter: 33 11:23:29 -6.70 -3.87 -513.199433 2 1 +0.8508 iter: 34 11:24:22 -6.21 -3.90 -513.200284 2 1 +0.8465 iter: 35 11:25:15 -6.54 -3.85 -513.199651 2 1 +0.8403 iter: 36 11:26:08 -6.01 -3.94 -513.198861 2 1 +0.8219 iter: 37 11:27:01 -5.48 -3.83 -513.198068 2 1 +0.7938 iter: 38 11:27:54 -6.11 -3.64 -513.198643 2 1 +0.7893 iter: 39 11:28:48 -6.06 -3.70 -513.199465 2 1 +0.7653 iter: 40 11:29:41 -6.24 -3.75 -513.198955 2 1 +0.7905 iter: 41 11:30:34 -6.03 -3.78 -513.199570 2 1 +0.7760 iter: 42 11:31:27 -5.65 -3.85 -513.204014 2 1 +0.8212 iter: 43 11:32:20 -5.63 -3.36 -513.199444 2 1 +0.7652 iter: 44 11:33:13 -6.19 -3.87 -513.199256 2 1 +0.7672 iter: 45 11:34:06 -6.40 -4.06 -513.199594 2 1 +0.7710 Converged after 45 iterations. Dipole moment: (-56.995224, -51.640368, -0.265297) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.772079) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.006473) 1 O ( 0.000000, 0.000000, 0.008237) 2 O ( 0.000000, 0.000000, -0.015617) 3 O ( 0.000000, 0.000000, -0.015637) 4 O ( 0.000000, 0.000000, -0.006106) 5 O ( 0.000000, 0.000000, 0.007536) 6 O ( 0.000000, 0.000000, -0.002419) 7 O ( 0.000000, 0.000000, -0.002412) 8 O ( 0.000000, 0.000000, -0.023448) 9 O ( 0.000000, 0.000000, -0.009751) 10 O ( 0.000000, 0.000000, -0.000947) 11 O ( 0.000000, 0.000000, -0.000969) 12 O ( 0.000000, 0.000000, 0.141580) 13 O ( 0.000000, 0.000000, -0.009946) 14 O ( 0.000000, 0.000000, -0.011924) 15 O ( 0.000000, 0.000000, 0.007277) 16 O ( 0.000000, 0.000000, -0.016321) 17 O ( 0.000000, 0.000000, -0.016310) 18 O ( 0.000000, 0.000000, -0.002122) 19 O ( 0.000000, 0.000000, 0.009308) 20 O ( 0.000000, 0.000000, -0.002351) 21 O ( 0.000000, 0.000000, -0.002372) 22 O ( 0.000000, 0.000000, -0.022939) 23 O ( 0.000000, 0.000000, 0.047397) 24 O ( 0.000000, 0.000000, -0.004759) 25 O ( 0.000000, 0.000000, -0.004860) 26 O ( 0.000000, 0.000000, 0.145693) 27 O ( 0.000000, 0.000000, 0.016382) 28 O ( 0.000000, 0.000000, 0.017109) 29 O ( 0.000000, 0.000000, -0.011853) 30 O ( 0.000000, 0.000000, 0.007444) 31 O ( 0.000000, 0.000000, -0.006521) 32 O ( 0.000000, 0.000000, -0.006586) 33 O ( 0.000000, 0.000000, -0.011632) 34 O ( 0.000000, 0.000000, 0.001104) 35 O ( 0.000000, 0.000000, 0.000060) 36 O ( 0.000000, 0.000000, 0.000026) 37 O ( 0.000000, 0.000000, -0.034542) 38 O ( 0.000000, 0.000000, -0.021830) 39 O ( 0.000000, 0.000000, -0.000283) 40 O ( 0.000000, 0.000000, -0.000753) 41 O ( 0.000000, 0.000000, -0.110816) 42 O ( 0.000000, 0.000000, -0.025007) 43 O ( 0.000000, 0.000000, -0.024374) 44 O ( 0.000000, 0.000000, 0.016538) 45 O ( 0.000000, 0.000000, 0.155865) 46 O ( 0.000000, 0.000000, 0.012692) 47 Ru ( 0.000000, 0.000000, -0.063527) 48 Ru ( 0.000000, 0.000000, 0.635119) 49 Ru ( 0.000000, 0.000000, -0.084136) 50 Ru ( 0.000000, 0.000000, 0.068467) 51 Ru ( 0.000000, 0.000000, -0.078099) 52 Ru ( 0.000000, 0.000000, 0.117796) 53 Ru ( 0.000000, 0.000000, -0.640548) 54 Ru ( 0.000000, 0.000000, 0.657779) 55 Ru ( 0.000000, 0.000000, -0.400717) 56 Ru ( 0.000000, 0.000000, 0.629197) 57 Ru ( 0.000000, 0.000000, -0.099112) 58 Ru ( 0.000000, 0.000000, 0.021490) 59 Ru ( 0.000000, 0.000000, -0.137078) 60 Ru ( 0.000000, 0.000000, -0.224771) 61 Ru ( 0.000000, 0.000000, -0.077313) 62 Ru ( 0.000000, 0.000000, -0.510339) 63 Ru ( 0.000000, 0.000000, -0.035007) 64 Ru ( 0.000000, 0.000000, 0.033277) 65 Ru ( 0.000000, 0.000000, 0.037196) 66 Ru ( 0.000000, 0.000000, 0.046851) 67 Ru ( 0.000000, 0.000000, 0.007212) 68 O ( 0.000000, 0.000000, -0.019449) 69 O ( 0.000000, 0.000000, -0.008979) 70 Ni ( 0.000000, 0.000000, 0.035990) 71 Ni ( 0.000000, 0.000000, -0.490131) 72 Ni ( 0.000000, 0.000000, 1.100883) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.426931 Potential: -538.843628 External: +0.000000 XC: -384.363058 Entropy (-ST): -0.407613 Local: +23.783969 -------------------------- Free energy: -513.403400 Extrapolated: -513.199594 Dipole-layer corrected work functions: 5.664107, 6.468995 eV Spin contamination: 3.825816 electrons Fermi level: -6.06655 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13697 0.26784 -6.12169 0.25026 0 338 -6.09734 0.21642 -6.08048 0.18973 0 339 -6.06709 0.16757 -6.02568 0.10211 0 340 -6.05214 0.14282 -6.01678 0.08995 1 337 -6.16259 0.29074 -6.10470 0.22734 1 338 -6.06138 0.15806 -6.08819 0.20217 1 339 -6.03944 0.12256 -6.00420 0.07441 1 340 -6.03404 0.11431 -5.98042 0.05051 No gap Forces in eV/Ang: 0 O 0.00097 0.02545 -0.36989 1 O 0.00032 -0.00027 0.37215 2 O -0.47727 0.01691 -0.68029 3 O 0.47680 0.01654 -0.67957 4 O -0.00384 -0.01053 0.00963 5 O 0.00205 0.09315 0.58960 6 O -0.00630 0.01016 -0.05916 7 O 0.00582 0.01098 -0.06069 8 O 0.00030 -0.07634 -0.05247 9 O -0.00267 0.00201 0.05672 10 O -0.02138 0.02745 -0.02645 11 O 0.03199 0.03760 -0.03108 12 O -0.02826 0.00889 0.04150 13 O 0.04982 -0.07220 0.01849 14 O -0.00034 -0.01775 -0.30866 15 O 0.00075 0.02851 0.47439 16 O -0.47737 -0.01590 -0.68381 17 O 0.47774 -0.01557 -0.68437 18 O -0.00617 0.04047 -0.05462 19 O 0.00218 -0.00088 0.61111 20 O 0.01127 -0.00805 -0.06701 21 O -0.01216 -0.00670 -0.06680 22 O -0.00072 0.08590 0.01107 23 O 0.00071 0.01684 -0.03939 24 O -0.01430 0.03079 -0.03153 25 O 0.03109 0.04630 -0.02835 26 O 0.01655 -0.09286 0.12343 27 O 0.00402 0.06332 0.05663 28 O 0.02397 0.08547 0.08464 29 O 0.00086 0.00102 -0.34893 30 O 0.00105 -0.00802 0.45975 31 O -0.54909 -0.00309 -0.69620 32 O 0.54855 -0.00287 -0.69678 33 O 0.00424 -0.01783 0.05514 34 O -0.00070 0.00470 0.55293 35 O 0.01339 0.02911 -0.09099 36 O -0.01422 0.02670 -0.09101 37 O 0.01356 0.04623 -0.04993 38 O 0.00326 -0.02510 -0.03303 39 O -0.01863 0.08186 -0.03831 40 O 0.01789 0.07189 -0.03751 41 O -0.00861 0.08790 0.01568 42 O 0.01592 -0.03498 -0.00688 43 O -0.01378 -0.03765 -0.02233 44 O 0.00013 0.00202 1.41832 45 O 0.00031 -0.00420 1.43231 46 O 0.00084 -0.01250 1.43005 47 Ru -0.00015 -0.00224 1.71476 48 Ru -0.00047 -0.10788 -2.39305 49 Ru -0.00076 -0.04933 0.27108 50 Ru 0.00056 -0.02460 -0.27259 51 Ru 0.00142 0.01168 0.01709 52 Ru 0.01736 -0.06300 0.05893 53 Ru 0.00690 -0.07751 -0.15089 54 Ru -0.00702 -0.06730 0.06375 55 Ru 0.00029 -0.00741 1.63155 56 Ru -0.00157 0.11509 -2.41263 57 Ru -0.00133 0.01824 0.16931 58 Ru -0.00237 0.00168 -0.30402 59 Ru -0.01476 -0.03648 0.06478 60 Ru -0.00653 0.02868 0.05450 61 Ru -0.00022 0.01617 1.69026 62 Ru 0.00009 -0.01023 -2.36116 63 Ru -0.00163 0.05006 0.01803 64 Ru -0.00181 0.00897 -0.32263 65 Ru -0.01028 -0.05633 0.00376 66 Ru 0.00143 0.02100 -0.04108 67 Ru -0.01210 0.01106 -0.04048 68 O -0.00746 0.00319 0.17119 69 O -0.01633 -0.08893 -0.01551 70 Ni 0.03276 -0.02386 0.04296 71 Ni -0.00432 0.05944 -0.01211 72 Ni -0.03388 0.03846 0.03346 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195294 0.003658 20.147188 ( 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 -0.002936 0.007386 23.396496 ( 0.0000, 0.0000, 0.0000) 9 O 3.195171 0.012828 22.632105 ( 0.0000, 0.0000, 0.0000) 10 O 1.236210 1.571991 21.422735 ( 0.0000, 0.0000, 0.0000) 11 O 5.159145 1.568358 21.419877 ( 0.0000, 0.0000, 0.0000) 12 O 0.005022 0.066054 25.900981 ( 0.0000, 0.0000, 0.0000) 13 O 4.420248 1.493639 24.725963 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196166 3.141781 20.152100 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.001580 3.139676 23.383891 ( 0.0000, 0.0000, 0.0000) 23 O 3.198497 3.126846 22.579591 ( 0.0000, 0.0000, 0.0000) 24 O 1.245120 4.680896 21.418579 ( 0.0000, 0.0000, 0.0000) 25 O 5.148496 4.675141 21.413491 ( 0.0000, 0.0000, 0.0000) 26 O -0.014574 2.985769 25.901589 ( 0.0000, 0.0000, 0.0000) 27 O 4.408216 4.703634 24.688072 ( 0.0000, 0.0000, 0.0000) 28 O 1.976710 4.707061 24.689527 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197390 6.226657 20.148347 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.015361 6.266693 23.297308 ( 0.0000, 0.0000, 0.0000) 38 O 3.195972 6.224743 22.669977 ( 0.0000, 0.0000, 0.0000) 39 O 1.252847 7.782713 21.403227 ( 0.0000, 0.0000, 0.0000) 40 O 5.141818 7.787730 21.397229 ( 0.0000, 0.0000, 0.0000) 41 O -0.000647 6.214576 25.730250 ( 0.0000, 0.0000, 0.0000) 42 O 4.405703 7.756743 24.747115 ( 0.0000, 0.0000, 0.0000) 43 O 1.997227 7.751511 24.748601 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000103 0.002709 21.460043 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196587 1.577500 21.382998 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195676 -0.024352 24.484156 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001134 1.550267 24.858848 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000438 3.124433 21.464488 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197442 4.703333 21.440762 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001009 6.236814 21.448080 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198399 7.739302 21.429429 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196153 6.151717 25.075089 ( 0.0000, 0.0000, 0.0000) 68 O 3.197680 6.154099 26.748983 ( 0.0000, 0.0000, 0.0000) 69 O 1.966921 1.501710 24.722751 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003112 7.729109 24.595965 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002485 4.749357 24.604518 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.197132 3.121443 24.505103 ( 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 11:36:32 -1.92 +inf -513.694039 3 1 +1.6252 iter: 2 11:37:25 -2.42 -2.30 -517.763115 2 1 +0.6359 iter: 3 11:38:18 -2.95 -1.78 -513.422191 3 1 +0.8015 iter: 4 11:39:11 -3.12 -2.42 -513.220485 2 1 +0.9944 iter: 5 11:40:04 -3.82 -2.90 -513.221454 2 1 +0.9461 iter: 6 11:40:57 -4.30 -2.88 -513.213423 2 1 +1.0608 iter: 7 11:41:50 -4.32 -2.97 -513.207095 2 1 +1.1250 iter: 8 11:42:43 -4.46 -3.10 -513.207135 2 1 +1.0972 iter: 9 11:43:36 -4.48 -3.14 -513.218171 3 1 +1.1795 iter: 10 11:44:29 -4.95 -3.00 -513.206512 3 1 +1.0951 iter: 11 11:45:22 -5.14 -3.22 -513.206317 2 1 +1.0720 iter: 12 11:46:15 -4.97 -3.25 -513.206362 2 1 +1.0220 iter: 13 11:47:08 -4.88 -3.31 -513.207209 2 1 +1.0086 iter: 14 11:48:01 -4.95 -3.32 -513.211560 2 1 +0.9026 iter: 15 11:48:54 -4.76 -3.09 -513.205299 2 1 +0.9291 iter: 16 11:49:47 -4.94 -3.49 -513.205877 2 1 +0.8746 iter: 17 11:50:40 -5.16 -3.55 -513.205100 2 1 +0.8998 iter: 18 11:51:33 -5.40 -3.65 -513.205189 2 1 +0.8738 iter: 19 11:52:26 -5.45 -3.69 -513.205949 2 1 +0.9136 iter: 20 11:53:19 -5.95 -3.63 -513.205964 2 1 +0.8402 iter: 21 11:54:12 -5.97 -3.73 -513.207226 2 1 +0.7909 iter: 22 11:55:05 -5.15 -3.69 -513.202937 2 1 +1.0409 iter: 23 11:55:59 -5.84 -3.71 -513.203468 2 1 +0.9983 iter: 24 11:56:52 -5.84 -3.79 -513.203596 2 1 +0.9936 iter: 25 11:57:45 -5.98 -3.82 -513.204005 2 1 +0.9784 iter: 26 11:58:38 -6.29 -3.86 -513.203543 2 1 +0.9715 iter: 27 11:59:31 -6.38 -3.81 -513.204232 2 1 +0.9728 iter: 28 12:00:24 -6.63 -3.81 -513.203826 2 1 +0.9576 iter: 29 12:01:17 -6.68 -3.96 -513.204392 2 1 +0.9292 iter: 30 12:02:10 -6.12 -3.93 -513.203259 2 1 +1.0272 iter: 31 12:03:03 -6.09 -3.89 -513.203161 2 1 +1.0488 iter: 32 12:03:56 -6.12 -3.86 -513.203226 2 1 +1.0662 iter: 33 12:04:49 -6.17 -3.82 -513.203454 2 1 +1.0789 iter: 34 12:05:42 -6.12 -3.75 -513.203254 2 1 +1.0389 iter: 35 12:06:35 -5.88 -3.85 -513.203933 2 1 +1.0860 iter: 36 12:07:28 -5.73 -3.72 -513.203491 2 1 +1.0029 iter: 37 12:08:21 -6.01 -3.91 -513.204111 2 1 +1.0235 iter: 38 12:09:14 -5.49 -3.80 -513.203257 2 1 +0.9555 iter: 39 12:10:07 -5.73 -3.90 -513.204157 2 1 +0.9458 iter: 40 12:11:00 -5.70 -3.92 -513.203473 2 1 +0.9244 iter: 41 12:11:53 -5.24 -3.84 -513.203810 2 1 +0.8646 iter: 42 12:12:46 -5.07 -3.70 -513.204537 2 1 +0.9686 iter: 43 12:13:39 -5.16 -3.80 -513.204890 2 1 +0.8554 iter: 44 12:14:33 -5.21 -3.81 -513.205201 2 1 +0.9093 iter: 45 12:15:26 -5.62 -3.76 -513.206250 2 1 +0.8674 iter: 46 12:16:19 -5.67 -3.78 -513.205461 2 1 +1.0122 iter: 47 12:17:12 -5.52 -3.57 -513.207491 2 1 +0.8692 iter: 48 12:18:05 -5.87 -3.72 -513.205193 2 1 +0.9581 iter: 49 12:18:58 -5.77 -3.84 -513.204069 2 1 +1.0084 iter: 50 12:19:51 -6.31 -3.85 -513.204582 2 1 +0.9945 iter: 51 12:20:44 -6.55 -3.84 -513.204298 2 1 +0.9652 iter: 52 12:21:37 -6.55 -3.87 -513.204999 2 1 +0.9487 iter: 53 12:22:30 -6.99 -3.89 -513.204850 2 1 +0.9457 iter: 54 12:23:23 -6.00 -3.93 -513.204482 2 1 +0.8986 iter: 55 12:24:16 -5.72 -3.96 -513.204826 2 1 +0.8440 iter: 56 12:25:09 -5.24 -3.90 -513.204309 2 1 +1.0345 iter: 57 12:26:02 -5.19 -3.86 -513.204452 2 1 +1.0751 iter: 58 12:26:55 -5.55 -3.79 -513.204838 2 1 +1.0802 iter: 59 12:27:48 -5.80 -3.73 -513.203749 2 1 +1.0302 iter: 60 12:28:41 -5.82 -3.77 -513.205753 2 1 +1.0588 iter: 61 12:29:35 -6.25 -3.59 -513.204533 2 1 +1.0188 iter: 62 12:30:28 -6.22 -3.81 -513.205458 2 1 +0.9793 iter: 63 12:31:21 -5.83 -3.74 -513.203914 2 1 +1.1058 iter: 64 12:32:14 -5.93 -3.77 -513.203373 2 1 +1.1087 iter: 65 12:33:07 -6.50 -3.77 -513.203549 2 1 +1.1083 iter: 66 12:34:00 -6.44 -3.82 -513.203323 2 1 +1.0679 iter: 67 12:34:53 -6.43 -3.78 -513.203321 2 1 +1.0769 iter: 68 12:35:46 -6.45 -3.88 -513.203658 2 1 +1.0393 iter: 69 12:36:39 -6.58 -3.93 -513.203135 2 1 +1.0823 iter: 70 12:37:32 -6.37 -3.94 -513.203018 2 1 +1.0719 iter: 71 12:38:25 -6.06 -4.02 -513.203735 2 1 +1.0629 Converged after 71 iterations. Dipole moment: (-57.209025, -50.375782, -0.267558) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.114514) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.005018) 1 O ( 0.000000, 0.000000, 0.008416) 2 O ( 0.000000, 0.000000, -0.016022) 3 O ( 0.000000, 0.000000, -0.016043) 4 O ( 0.000000, 0.000000, -0.005432) 5 O ( 0.000000, 0.000000, 0.007172) 6 O ( 0.000000, 0.000000, -0.002619) 7 O ( 0.000000, 0.000000, -0.002629) 8 O ( 0.000000, 0.000000, -0.020679) 9 O ( 0.000000, 0.000000, -0.009378) 10 O ( 0.000000, 0.000000, -0.000788) 11 O ( 0.000000, 0.000000, -0.000790) 12 O ( 0.000000, 0.000000, 0.157183) 13 O ( 0.000000, 0.000000, -0.009138) 14 O ( 0.000000, 0.000000, -0.012135) 15 O ( 0.000000, 0.000000, 0.012229) 16 O ( 0.000000, 0.000000, -0.017335) 17 O ( 0.000000, 0.000000, -0.017335) 18 O ( 0.000000, 0.000000, -0.002329) 19 O ( 0.000000, 0.000000, 0.009023) 20 O ( 0.000000, 0.000000, -0.002337) 21 O ( 0.000000, 0.000000, -0.002421) 22 O ( 0.000000, 0.000000, -0.023964) 23 O ( 0.000000, 0.000000, 0.055684) 24 O ( 0.000000, 0.000000, -0.004904) 25 O ( 0.000000, 0.000000, -0.005028) 26 O ( 0.000000, 0.000000, 0.144413) 27 O ( 0.000000, 0.000000, 0.021157) 28 O ( 0.000000, 0.000000, 0.021850) 29 O ( 0.000000, 0.000000, -0.012115) 30 O ( 0.000000, 0.000000, 0.007144) 31 O ( 0.000000, 0.000000, -0.005425) 32 O ( 0.000000, 0.000000, -0.005454) 33 O ( 0.000000, 0.000000, -0.010133) 34 O ( 0.000000, 0.000000, 0.000097) 35 O ( 0.000000, 0.000000, 0.000085) 36 O ( 0.000000, 0.000000, 0.000069) 37 O ( 0.000000, 0.000000, -0.034248) 38 O ( 0.000000, 0.000000, -0.019026) 39 O ( 0.000000, 0.000000, 0.000197) 40 O ( 0.000000, 0.000000, -0.000136) 41 O ( 0.000000, 0.000000, -0.106413) 42 O ( 0.000000, 0.000000, -0.024735) 43 O ( 0.000000, 0.000000, -0.024138) 44 O ( 0.000000, 0.000000, 0.025704) 45 O ( 0.000000, 0.000000, 0.165932) 46 O ( 0.000000, 0.000000, 0.013637) 47 Ru ( 0.000000, 0.000000, -0.038546) 48 Ru ( 0.000000, 0.000000, 0.766551) 49 Ru ( 0.000000, 0.000000, -0.090518) 50 Ru ( 0.000000, 0.000000, 0.066656) 51 Ru ( 0.000000, 0.000000, -0.068260) 52 Ru ( 0.000000, 0.000000, 0.148070) 53 Ru ( 0.000000, 0.000000, -0.637659) 54 Ru ( 0.000000, 0.000000, 0.686558) 55 Ru ( 0.000000, 0.000000, -0.444740) 56 Ru ( 0.000000, 0.000000, 0.690613) 57 Ru ( 0.000000, 0.000000, -0.106090) 58 Ru ( 0.000000, 0.000000, 0.022812) 59 Ru ( 0.000000, 0.000000, -0.155875) 60 Ru ( 0.000000, 0.000000, -0.199172) 61 Ru ( 0.000000, 0.000000, -0.069122) 62 Ru ( 0.000000, 0.000000, -0.568904) 63 Ru ( 0.000000, 0.000000, -0.038774) 64 Ru ( 0.000000, 0.000000, 0.030563) 65 Ru ( 0.000000, 0.000000, 0.057395) 66 Ru ( 0.000000, 0.000000, 0.053041) 67 Ru ( 0.000000, 0.000000, 0.009388) 68 O ( 0.000000, 0.000000, -0.017358) 69 O ( 0.000000, 0.000000, -0.008132) 70 Ni ( 0.000000, 0.000000, 0.026370) 71 Ni ( 0.000000, 0.000000, -0.523466) 72 Ni ( 0.000000, 0.000000, 1.163687) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.774606 Potential: -539.853669 External: +0.000000 XC: -384.705790 Entropy (-ST): -0.404853 Local: +23.783545 -------------------------- Free energy: -513.406161 Extrapolated: -513.203735 Dipole-layer corrected work functions: 5.657867, 6.469615 eV Spin contamination: 3.910563 electrons Fermi level: -6.06374 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14617 0.27957 -6.11275 0.24238 0 338 -6.10909 0.23747 -6.06202 0.16380 0 339 -6.06933 0.17598 -6.02239 0.10142 0 340 -6.05181 0.14688 -6.00694 0.08102 1 337 -6.16383 0.29366 -6.08894 0.20780 1 338 -6.07125 0.17915 -6.07756 0.18956 1 339 -6.03973 0.12740 -5.99786 0.07041 1 340 -6.03193 0.11537 -5.97030 0.04456 No gap Forces in eV/Ang: 0 O -0.00008 0.02195 -0.37767 1 O 0.00123 -0.02226 0.36505 2 O -0.48595 0.01881 -0.68689 3 O 0.48601 0.01859 -0.68613 4 O 0.01116 0.05393 0.02281 5 O 0.00973 0.09344 0.59549 6 O -0.00605 0.00953 -0.05435 7 O 0.00518 0.00937 -0.05880 8 O 0.02572 -0.04005 -0.12314 9 O -0.00200 -0.09896 -0.05401 10 O -0.03030 -0.10285 0.02158 11 O 0.02334 -0.05075 0.02408 12 O -0.00179 -0.00562 -0.04827 13 O -0.00423 0.06074 0.03426 14 O 0.00008 -0.02148 -0.30859 15 O 0.00159 0.02194 0.50969 16 O -0.47094 -0.02025 -0.68881 17 O 0.47092 -0.01991 -0.68915 18 O 0.00614 -0.13420 0.02683 19 O 0.00115 0.00625 0.59207 20 O 0.01260 0.00298 -0.07369 21 O -0.01316 0.00540 -0.07429 22 O -0.03138 0.01402 0.09078 23 O -0.00663 0.03762 -0.14544 24 O -0.04845 -0.05529 -0.02411 25 O 0.05660 0.00840 -0.00814 26 O 0.02149 -0.02032 0.14624 27 O 0.01191 -0.11456 0.02775 28 O 0.06370 -0.11041 0.04349 29 O 0.00101 -0.00003 -0.35625 30 O 0.00048 0.02365 0.43493 31 O -0.55331 -0.00128 -0.69723 32 O 0.55283 -0.00131 -0.69728 33 O 0.00634 -0.11281 0.04262 34 O -0.00366 -0.01855 0.50670 35 O 0.01122 0.02574 -0.10632 36 O -0.01267 0.02268 -0.10856 37 O -0.02245 -0.06150 0.01184 38 O 0.01425 0.01120 0.02794 39 O -0.01408 0.10903 -0.01502 40 O 0.00120 0.05937 -0.00504 41 O -0.01254 0.14638 -0.00531 42 O -0.04210 -0.05458 0.01205 43 O -0.12257 -0.04178 -0.01495 44 O -0.00007 0.00672 1.37496 45 O 0.00026 -0.03891 1.35496 46 O 0.00070 0.01331 1.41410 47 Ru -0.00015 -0.00387 1.72270 48 Ru -0.00136 -0.04873 -2.44801 49 Ru -0.00492 -0.05340 0.27721 50 Ru 0.00070 -0.03150 -0.26949 51 Ru 0.00226 0.13992 -0.04914 52 Ru 0.01564 0.10909 -0.00852 53 Ru 0.02296 -0.10882 0.01933 54 Ru -0.01429 -0.20380 -0.00818 55 Ru 0.00022 -0.00446 1.63644 56 Ru -0.00094 0.04327 -2.41099 57 Ru -0.00394 0.03301 0.16765 58 Ru -0.00115 -0.00272 -0.31875 59 Ru 0.00709 0.05365 0.09051 60 Ru -0.00138 0.03649 -0.01978 61 Ru -0.00010 0.01492 1.69576 62 Ru 0.00028 0.00102 -2.37665 63 Ru -0.00077 0.05792 0.08255 64 Ru -0.00064 0.03236 -0.32365 65 Ru 0.01355 0.05097 0.02591 66 Ru -0.02699 0.05803 -0.12785 67 Ru 0.00626 0.06233 0.17800 68 O 0.00459 0.09076 -0.00786 69 O 0.03926 0.00382 0.02137 70 Ni 0.05352 0.02506 0.14473 71 Ni -0.00481 0.06147 -0.12590 72 Ni -0.03577 0.11973 0.02493 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195754 0.005963 20.147828 ( 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 -0.002250 0.009811 23.393996 ( 0.0000, 0.0000, 0.0000) 9 O 3.195080 0.009729 22.632465 ( 0.0000, 0.0000, 0.0000) 10 O 1.235844 1.569864 21.423719 ( 0.0000, 0.0000, 0.0000) 11 O 5.158959 1.567639 21.421264 ( 0.0000, 0.0000, 0.0000) 12 O 0.006270 0.065379 25.896439 ( 0.0000, 0.0000, 0.0000) 13 O 4.418689 1.499441 24.726985 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196555 3.138147 20.153208 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000492 3.135631 23.384944 ( 0.0000, 0.0000, 0.0000) 23 O 3.198184 3.129109 22.575483 ( 0.0000, 0.0000, 0.0000) 24 O 1.244111 4.679764 21.418696 ( 0.0000, 0.0000, 0.0000) 25 O 5.150071 4.675299 21.414073 ( 0.0000, 0.0000, 0.0000) 26 O -0.015295 2.989300 25.898849 ( 0.0000, 0.0000, 0.0000) 27 O 4.407441 4.698749 24.685832 ( 0.0000, 0.0000, 0.0000) 28 O 1.979468 4.701278 24.686051 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197340 6.223779 20.147624 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.016780 6.263196 23.300220 ( 0.0000, 0.0000, 0.0000) 38 O 3.196397 6.225561 22.672127 ( 0.0000, 0.0000, 0.0000) 39 O 1.252008 7.784920 21.404775 ( 0.0000, 0.0000, 0.0000) 40 O 5.141922 7.788631 21.398924 ( 0.0000, 0.0000, 0.0000) 41 O -0.000673 6.215340 25.728716 ( 0.0000, 0.0000, 0.0000) 42 O 4.404224 7.757313 24.749319 ( 0.0000, 0.0000, 0.0000) 43 O 1.993966 7.752691 24.750132 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000576 0.004619 21.459149 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196758 1.577920 21.384056 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195531 -0.023650 24.485499 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001196 1.549316 24.856319 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000382 3.124227 21.466402 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197744 4.705015 21.440440 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000678 6.237116 21.450335 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197759 7.739834 21.427489 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195731 6.151398 25.073713 ( 0.0000, 0.0000, 0.0000) 68 O 3.198250 6.156008 26.746705 ( 0.0000, 0.0000, 0.0000) 69 O 1.969962 1.506504 24.724758 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.002640 7.730203 24.599096 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002370 4.747141 24.599980 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.196975 3.124837 24.504189 ( 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 12:40:51 -2.63 +inf -517.463630 3 1 +0.2596 iter: 2 12:41:44 -1.73 -1.81 -562.349064 4 1 -0.4521 iter: 3 12:42:37 -1.91 -1.31 -513.550987 4 1 +0.3421 iter: 4 12:43:30 -2.93 -2.33 -513.173769 2 1 +0.8843 iter: 5 12:44:23 -3.55 -2.80 -513.170887 2 1 +0.9801 iter: 6 12:45:16 -3.51 -2.88 -513.196625 3 1 +1.6566 iter: 7 12:46:09 -3.71 -3.02 -513.204390 1 1 +1.7750 iter: 8 12:47:02 -4.11 -3.12 -513.212085 3 1 +2.0467 iter: 9 12:47:55 -4.62 -3.10 -513.199226 2 1 +1.8009 iter: 10 12:48:48 -4.75 -3.27 -513.192556 2 1 +1.5665 iter: 11 12:49:41 -4.65 -3.27 -513.188442 2 1 +1.3835 iter: 12 12:50:34 -4.88 -3.27 -513.193719 2 1 +1.5344 iter: 13 12:51:27 -5.06 -3.27 -513.188625 2 1 +1.3452 iter: 14 12:52:20 -4.90 -3.23 -513.184733 2 1 +1.3153 iter: 15 12:53:13 -4.90 -3.21 -513.193271 2 1 +1.5315 iter: 16 12:54:06 -5.05 -3.30 -513.188910 2 1 +1.5419 iter: 17 12:54:59 -4.51 -3.25 -513.204097 2 1 +1.7522 iter: 18 12:55:52 -4.91 -3.33 -513.206194 2 1 +1.8348 iter: 19 12:56:45 -4.64 -3.36 -513.211256 2 1 +1.8593 iter: 20 12:57:38 -3.69 -3.29 -513.199855 2 1 +2.0027 iter: 21 12:58:31 -3.36 -3.25 -513.224981 3 1 +1.9857 iter: 22 12:59:24 -3.20 -3.24 -513.262093 3 1 +2.0592 iter: 23 13:00:17 -3.78 -2.96 -513.233795 3 1 +2.1784 iter: 24 13:01:10 -4.64 -3.29 -513.248842 2 1 +2.3415 iter: 25 13:02:03 -3.75 -3.23 -513.280056 2 1 +2.6293 iter: 26 13:02:56 -4.58 -3.16 -513.282764 2 1 +2.5890 iter: 27 13:03:49 -4.53 -3.12 -513.295109 2 1 +2.4021 iter: 28 13:04:42 -4.78 -2.95 -513.280735 2 1 +2.4971 iter: 29 13:05:35 -4.82 -3.18 -513.281175 2 1 +2.4803 iter: 30 13:06:28 -4.82 -3.29 -513.280061 2 1 +2.4881 iter: 31 13:07:21 -5.07 -3.39 -513.282063 2 1 +2.4406 iter: 32 13:08:14 -4.67 -3.37 -513.287845 2 1 +2.4297 iter: 33 13:09:07 -4.82 -3.35 -513.282637 2 1 +2.4665 iter: 34 13:10:00 -4.92 -3.42 -513.279995 2 1 +2.4699 iter: 35 13:10:53 -5.02 -3.45 -513.279281 2 1 +2.4818 iter: 36 13:11:46 -5.26 -3.46 -513.282401 2 1 +2.4578 iter: 37 13:12:40 -4.08 -3.46 -513.273144 2 1 +2.5264 iter: 38 13:13:33 -4.11 -3.28 -513.280645 2 1 +2.4225 iter: 39 13:14:26 -4.14 -3.36 -513.286790 2 1 +2.3904 iter: 40 13:15:19 -4.76 -3.44 -513.284510 2 1 +2.4609 iter: 41 13:16:12 -4.16 -3.32 -513.295428 2 1 +2.3229 iter: 42 13:17:05 -3.88 -3.33 -513.302318 2 1 +2.1971 iter: 43 13:17:58 -4.65 -3.14 -513.300732 2 1 +2.1887 iter: 44 13:18:51 -4.69 -3.17 -513.296511 2 1 +2.1361 iter: 45 13:19:44 -4.69 -3.15 -513.290461 2 1 +2.1942 iter: 46 13:20:37 -5.09 -3.27 -513.288299 2 1 +2.1664 iter: 47 13:21:30 -4.94 -3.34 -513.288288 2 1 +2.1546 iter: 48 13:22:23 -5.24 -3.36 -513.287959 2 1 +2.1669 iter: 49 13:23:16 -5.13 -3.42 -513.286370 2 1 +2.1088 iter: 50 13:24:09 -4.93 -3.29 -513.288320 2 1 +2.1699 iter: 51 13:25:02 -4.93 -3.50 -513.289411 2 1 +2.1595 iter: 52 13:25:56 -4.75 -3.55 -513.293347 2 1 +2.1493 iter: 53 13:26:49 -4.77 -3.45 -513.294642 2 1 +2.1164 iter: 54 13:27:42 -5.44 -3.46 -513.294633 2 1 +2.0924 iter: 55 13:28:35 -5.41 -3.44 -513.293241 2 1 +2.0835 iter: 56 13:29:28 -4.94 -3.44 -513.290150 2 1 +2.0635 iter: 57 13:30:21 -5.38 -3.52 -513.290023 2 1 +2.0718 iter: 58 13:31:14 -5.71 -3.59 -513.290067 2 1 +2.0408 iter: 59 13:32:07 -5.77 -3.53 -513.290454 2 1 +2.0664 iter: 60 13:33:00 -5.67 -3.63 -513.290117 2 1 +2.0577 iter: 61 13:33:53 -5.35 -3.75 -513.289912 2 1 +2.0460 iter: 62 13:34:46 -6.06 -3.87 -513.289962 2 1 +2.0528 iter: 63 13:35:39 -5.98 -3.93 -513.289805 2 1 +2.0371 iter: 64 13:36:32 -6.19 -3.86 -513.290030 2 1 +2.0557 iter: 65 13:37:25 -6.36 -3.98 -513.289918 2 1 +2.0523 iter: 66 13:38:18 -6.38 -4.09 -513.289883 2 1 +2.0504 Converged after 66 iterations. Dipole moment: (-57.141826, -50.617884, -0.278366) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.046071) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.008166) 1 O ( 0.000000, 0.000000, 0.026938) 2 O ( 0.000000, 0.000000, -0.020733) 3 O ( 0.000000, 0.000000, -0.020743) 4 O ( 0.000000, 0.000000, -0.004723) 5 O ( 0.000000, 0.000000, 0.010016) 6 O ( 0.000000, 0.000000, -0.002680) 7 O ( 0.000000, 0.000000, -0.002661) 8 O ( 0.000000, 0.000000, -0.024654) 9 O ( 0.000000, 0.000000, -0.010803) 10 O ( 0.000000, 0.000000, -0.001753) 11 O ( 0.000000, 0.000000, -0.001747) 12 O ( 0.000000, 0.000000, 0.156541) 13 O ( 0.000000, 0.000000, -0.011096) 14 O ( 0.000000, 0.000000, -0.011719) 15 O ( 0.000000, 0.000000, 0.024387) 16 O ( 0.000000, 0.000000, -0.022761) 17 O ( 0.000000, 0.000000, -0.022728) 18 O ( 0.000000, 0.000000, -0.000184) 19 O ( 0.000000, 0.000000, 0.011645) 20 O ( 0.000000, 0.000000, -0.002899) 21 O ( 0.000000, 0.000000, -0.002973) 22 O ( 0.000000, 0.000000, -0.027569) 23 O ( 0.000000, 0.000000, 0.053561) 24 O ( 0.000000, 0.000000, -0.006407) 25 O ( 0.000000, 0.000000, -0.006556) 26 O ( 0.000000, 0.000000, 0.149661) 27 O ( 0.000000, 0.000000, 0.018669) 28 O ( 0.000000, 0.000000, 0.019440) 29 O ( 0.000000, 0.000000, -0.017699) 30 O ( 0.000000, 0.000000, 0.025969) 31 O ( 0.000000, 0.000000, -0.023932) 32 O ( 0.000000, 0.000000, -0.024009) 33 O ( 0.000000, 0.000000, -0.008552) 34 O ( 0.000000, 0.000000, 0.003204) 35 O ( 0.000000, 0.000000, -0.002026) 36 O ( 0.000000, 0.000000, -0.002055) 37 O ( 0.000000, 0.000000, -0.042351) 38 O ( 0.000000, 0.000000, -0.025053) 39 O ( 0.000000, 0.000000, 0.000587) 40 O ( 0.000000, 0.000000, 0.000223) 41 O ( 0.000000, 0.000000, -0.118333) 42 O ( 0.000000, 0.000000, -0.025706) 43 O ( 0.000000, 0.000000, -0.024942) 44 O ( 0.000000, 0.000000, 0.169892) 45 O ( 0.000000, 0.000000, 0.166697) 46 O ( 0.000000, 0.000000, 0.162251) 47 Ru ( 0.000000, 0.000000, -0.310255) 48 Ru ( 0.000000, 0.000000, 0.685068) 49 Ru ( 0.000000, 0.000000, -0.174007) 50 Ru ( 0.000000, 0.000000, 0.101897) 51 Ru ( 0.000000, 0.000000, -0.086676) 52 Ru ( 0.000000, 0.000000, 0.157064) 53 Ru ( 0.000000, 0.000000, -0.665204) 54 Ru ( 0.000000, 0.000000, 0.700979) 55 Ru ( 0.000000, 0.000000, -0.290570) 56 Ru ( 0.000000, 0.000000, 0.640145) 57 Ru ( 0.000000, 0.000000, -0.096915) 58 Ru ( 0.000000, 0.000000, 0.050882) 59 Ru ( 0.000000, 0.000000, -0.180498) 60 Ru ( 0.000000, 0.000000, -0.232637) 61 Ru ( 0.000000, 0.000000, -0.361723) 62 Ru ( 0.000000, 0.000000, 0.674145) 63 Ru ( 0.000000, 0.000000, -0.107540) 64 Ru ( 0.000000, 0.000000, 0.070420) 65 Ru ( 0.000000, 0.000000, 0.026819) 66 Ru ( 0.000000, 0.000000, 0.101352) 67 Ru ( 0.000000, 0.000000, 0.007268) 68 O ( 0.000000, 0.000000, -0.019068) 69 O ( 0.000000, 0.000000, -0.010024) 70 Ni ( 0.000000, 0.000000, 0.023426) 71 Ni ( 0.000000, 0.000000, -0.525320) 72 Ni ( 0.000000, 0.000000, 1.138963) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.683335 Potential: -540.624323 External: +0.000000 XC: -384.945506 Entropy (-ST): -0.355281 Local: +23.774252 -------------------------- Free energy: -513.467523 Extrapolated: -513.289883 Dipole-layer corrected work functions: 5.628779, 6.473318 eV Spin contamination: 4.105088 electrons Fermi level: -6.05105 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16361 0.30159 -6.09150 0.23063 0 338 -6.10649 0.25063 -6.03383 0.13824 0 339 -6.10463 0.24831 -5.96648 0.05186 0 340 -6.05954 0.18078 -5.95196 0.04038 1 337 -6.16104 0.30008 -6.08652 0.22342 1 338 -6.13879 0.28418 -5.99004 0.07596 1 339 -6.04242 0.15232 -5.94651 0.03667 1 340 -6.00966 0.10137 -5.89564 0.01426 No gap Forces in eV/Ang: 0 O 0.00011 0.01746 -0.35845 1 O 0.00108 0.02505 0.28194 2 O -0.49313 -0.00242 -0.68843 3 O 0.49300 -0.00249 -0.68787 4 O 0.00911 0.06377 -0.00418 5 O 0.00591 0.09202 0.58662 6 O -0.02407 0.00436 -0.07054 7 O 0.02326 0.00454 -0.07376 8 O 0.01880 -0.04433 -0.07772 9 O -0.00054 -0.07564 -0.04674 10 O -0.01084 -0.05245 0.01405 11 O 0.00289 -0.01962 0.01810 12 O -0.01063 -0.01758 -0.00087 13 O -0.01158 0.04027 0.02070 14 O 0.00005 -0.01549 -0.35333 15 O 0.00134 0.04607 0.26985 16 O -0.47971 0.00339 -0.68984 17 O 0.47993 0.00344 -0.69019 18 O 0.00472 -0.05974 0.04286 19 O 0.00123 -0.00294 0.59820 20 O -0.00880 0.00413 -0.08111 21 O 0.00814 0.00623 -0.08108 22 O -0.01986 0.03398 0.07820 23 O -0.00463 0.04291 -0.10467 24 O -0.02889 -0.03552 -0.01467 25 O 0.03406 0.00324 -0.00424 26 O 0.02048 -0.05924 0.11682 27 O 0.00192 -0.05484 0.03080 28 O 0.03785 -0.05588 0.03708 29 O 0.00064 0.00605 -0.33234 30 O 0.00057 -0.04539 0.33971 31 O -0.47461 -0.00363 -0.69260 32 O 0.47430 -0.00354 -0.69271 33 O 0.00330 -0.09395 0.01159 34 O -0.00189 -0.00536 0.51355 35 O 0.02288 0.02604 -0.09910 36 O -0.02392 0.02330 -0.10036 37 O -0.02351 -0.03875 0.00427 38 O 0.00805 -0.01206 0.01889 39 O -0.01506 0.06490 -0.01936 40 O 0.00321 0.03326 -0.01619 41 O -0.00844 0.08621 -0.01230 42 O -0.03369 -0.04526 0.02036 43 O -0.07454 -0.04526 -0.01300 44 O -0.00010 0.00088 1.63200 45 O 0.00020 -0.00989 1.67517 46 O 0.00023 -0.00308 1.68453 47 Ru -0.00009 0.01631 1.67397 48 Ru -0.00059 -0.00967 -2.51581 49 Ru -0.00439 -0.06840 0.29737 50 Ru 0.00103 -0.01213 -0.25051 51 Ru -0.00038 0.05144 -0.03501 52 Ru 0.00693 0.02271 0.00975 53 Ru 0.01580 -0.06580 0.00618 54 Ru -0.00570 -0.11565 0.06650 55 Ru 0.00007 -0.01210 1.67468 56 Ru -0.00064 -0.01110 -2.52087 57 Ru -0.00381 0.01647 0.21224 58 Ru -0.00149 -0.02147 -0.29237 59 Ru 0.00586 0.03300 0.04480 60 Ru -0.00298 0.04725 0.01426 61 Ru -0.00018 -0.00009 1.63534 62 Ru 0.00027 0.01599 -2.52419 63 Ru -0.00081 0.06605 0.08012 64 Ru -0.00080 0.03013 -0.30898 65 Ru 0.01232 0.05762 0.00374 66 Ru -0.01538 0.03407 -0.08658 67 Ru -0.00062 0.02607 0.13317 68 O 0.00024 0.07036 0.02068 69 O 0.04185 -0.00529 0.00737 70 Ni 0.02851 0.01673 0.06480 71 Ni -0.00048 0.07139 -0.05548 72 Ni -0.02613 0.06392 0.01264 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196205 0.008880 20.147849 ( 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 -0.001424 0.010155 23.390596 ( 0.0000, 0.0000, 0.0000) 9 O 3.194993 0.006289 22.632199 ( 0.0000, 0.0000, 0.0000) 10 O 1.235442 1.567942 21.424467 ( 0.0000, 0.0000, 0.0000) 11 O 5.158924 1.567281 21.422335 ( 0.0000, 0.0000, 0.0000) 12 O 0.006723 0.064222 25.894054 ( 0.0000, 0.0000, 0.0000) 13 O 4.417359 1.503774 24.728096 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196865 3.135068 20.154529 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000571 3.134072 23.387161 ( 0.0000, 0.0000, 0.0000) 23 O 3.197887 3.131689 22.570626 ( 0.0000, 0.0000, 0.0000) 24 O 1.242902 4.678630 21.418343 ( 0.0000, 0.0000, 0.0000) 25 O 5.151858 4.675775 21.414224 ( 0.0000, 0.0000, 0.0000) 26 O -0.015240 2.989546 25.899493 ( 0.0000, 0.0000, 0.0000) 27 O 4.406810 4.694838 24.685261 ( 0.0000, 0.0000, 0.0000) 28 O 1.982279 4.696794 24.684929 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197367 6.219914 20.147302 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.018143 6.260360 23.301961 ( 0.0000, 0.0000, 0.0000) 38 O 3.196817 6.225609 22.673649 ( 0.0000, 0.0000, 0.0000) 39 O 1.250992 7.787945 21.405188 ( 0.0000, 0.0000, 0.0000) 40 O 5.142220 7.790186 21.399468 ( 0.0000, 0.0000, 0.0000) 41 O -0.000884 6.217775 25.727455 ( 0.0000, 0.0000, 0.0000) 42 O 4.402795 7.756540 24.751155 ( 0.0000, 0.0000, 0.0000) 43 O 1.990371 7.752291 24.750804 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000950 0.006002 21.458159 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197077 1.577197 21.385656 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195715 -0.024415 24.485334 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001343 1.547146 24.856864 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000387 3.124100 21.468825 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197847 4.707420 21.441219 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000331 6.238082 21.451823 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197144 7.740754 21.424482 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195235 6.151234 25.074868 ( 0.0000, 0.0000, 0.0000) 68 O 3.198594 6.158650 26.746694 ( 0.0000, 0.0000, 0.0000) 69 O 1.972891 1.509231 24.726083 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.001721 7.731020 24.602249 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002298 4.747378 24.596264 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.196189 3.128307 24.503948 ( 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 13:40:44 -2.98 +inf -513.461447 2 1 +1.5492 iter: 2 13:41:37 -2.98 -2.50 -514.830143 3 1 +3.2701 iter: 3 13:42:30 -3.18 -1.99 -513.310018 3 1 +1.8973 iter: 4 13:43:23 -4.11 -2.95 -513.293104 2 1 +1.9853 iter: 5 13:44:16 -4.57 -3.27 -513.291558 2 1 +2.0178 iter: 6 13:45:09 -5.15 -3.50 -513.292600 2 1 +2.0566 iter: 7 13:46:02 -5.44 -3.46 -513.291609 2 1 +2.0016 iter: 8 13:46:55 -5.39 -3.51 -513.290748 2 1 +1.9953 iter: 9 13:47:48 -5.63 -3.56 -513.291919 2 1 +2.0164 iter: 10 13:48:42 -5.59 -3.60 -513.291470 2 1 +2.0332 iter: 11 13:49:35 -5.61 -3.70 -513.292186 2 1 +2.0219 iter: 12 13:50:28 -5.19 -3.68 -513.293634 2 1 +2.0557 iter: 13 13:51:21 -4.68 -3.69 -513.289606 2 1 +2.0086 iter: 14 13:52:14 -5.15 -3.63 -513.289974 2 1 +2.0036 iter: 15 13:53:07 -5.12 -3.61 -513.290544 2 1 +1.9892 iter: 16 13:54:00 -5.38 -3.59 -513.292545 2 1 +1.9559 iter: 17 13:54:53 -5.50 -3.35 -513.291479 2 1 +1.9711 iter: 18 13:55:46 -5.63 -3.42 -513.292331 3 1 +1.9374 iter: 19 13:56:39 -5.04 -3.31 -513.292612 2 1 +2.0403 iter: 20 13:57:32 -5.38 -3.39 -513.289518 2 1 +1.9889 iter: 21 13:58:25 -5.36 -3.76 -513.289715 2 1 +1.9859 iter: 22 13:59:18 -5.19 -3.81 -513.290086 2 1 +2.0414 iter: 23 14:00:11 -4.91 -3.69 -513.289786 2 1 +2.0264 iter: 24 14:01:04 -5.37 -3.60 -513.291257 2 1 +2.0294 iter: 25 14:01:57 -6.17 -3.85 -513.290841 2 1 +2.0189 iter: 26 14:02:50 -5.72 -3.82 -513.292189 2 1 +2.0293 iter: 27 14:03:43 -5.48 -3.65 -513.292121 2 1 +2.0053 iter: 28 14:04:37 -5.04 -3.84 -513.294115 2 1 +2.0030 iter: 29 14:05:30 -5.01 -3.70 -513.295345 2 1 +2.0137 iter: 30 14:06:23 -5.11 -3.74 -513.292176 2 1 +1.9915 iter: 31 14:07:16 -4.11 -3.84 -513.302381 2 1 +2.0524 iter: 32 14:08:09 -4.14 -3.43 -513.302693 2 1 +2.0437 iter: 33 14:09:02 -5.17 -3.42 -513.302461 2 1 +2.0374 iter: 34 14:09:55 -4.67 -3.44 -513.321547 2 1 +1.8593 iter: 35 14:10:48 -4.47 -2.87 -513.299915 2 1 +2.0127 iter: 36 14:11:41 -4.69 -3.29 -513.297859 2 1 +1.9962 iter: 37 14:12:34 -4.77 -3.28 -513.296690 2 1 +2.0090 iter: 38 14:13:27 -4.91 -3.26 -513.302506 2 1 +1.8637 iter: 39 14:14:20 -5.09 -3.05 -513.295359 2 1 +1.9876 iter: 40 14:15:13 -5.28 -3.31 -513.294763 2 1 +1.9917 iter: 41 14:16:06 -5.15 -3.30 -513.295267 2 1 +1.9397 iter: 42 14:16:59 -4.90 -3.32 -513.296133 2 1 +1.9416 iter: 43 14:17:52 -5.10 -3.32 -513.296392 2 1 +1.9339 iter: 44 14:18:45 -5.03 -3.33 -513.297874 2 1 +1.8942 iter: 45 14:19:38 -4.54 -3.26 -513.295124 2 1 +1.9255 iter: 46 14:20:32 -4.15 -3.35 -513.291502 2 1 +2.0092 iter: 47 14:21:25 -4.21 -3.36 -513.295420 2 1 +1.9389 iter: 48 14:22:18 -3.82 -3.41 -513.298864 2 1 +1.8405 iter: 49 14:23:11 -4.01 -3.26 -513.293899 2 1 +1.9461 iter: 50 14:24:04 -3.26 -3.37 -513.262234 2 1 +2.1824 iter: 51 14:24:57 -3.05 -3.31 -513.302599 2 1 +1.9358 iter: 52 14:25:50 -3.50 -3.12 -513.301545 2 1 +1.8559 iter: 53 14:26:43 -4.56 -3.18 -513.303163 2 1 +1.7981 iter: 54 14:27:36 -4.01 -3.12 -513.307398 2 1 +1.7704 iter: 55 14:28:29 -3.70 -3.09 -513.291708 3 1 +1.9538 iter: 56 14:29:22 -3.89 -3.44 -513.290484 2 1 +2.0218 iter: 57 14:30:15 -4.04 -3.45 -513.295113 2 1 +1.8243 iter: 58 14:31:08 -3.56 -3.32 -513.318850 3 1 +1.5272 iter: 59 14:32:01 -3.48 -3.00 -513.294034 3 1 +1.9500 iter: 60 14:32:54 -3.70 -3.44 -513.293122 2 1 +2.0064 iter: 61 14:33:48 -5.04 -3.50 -513.294650 2 1 +1.9829 iter: 62 14:34:41 -4.57 -3.47 -513.298041 2 1 +1.8543 iter: 63 14:35:34 -4.25 -3.30 -513.294035 2 1 +2.0054 iter: 64 14:36:27 -3.99 -3.52 -513.291937 2 1 +2.0683 iter: 65 14:37:20 -3.96 -3.48 -513.297377 2 1 +1.8768 iter: 66 14:38:13 -2.77 -3.37 -513.328050 3 1 +3.0908 iter: 67 14:39:06 -2.58 -2.78 -513.292085 3 1 +2.0086 iter: 68 14:39:59 -3.81 -3.48 -513.292905 2 1 +2.1004 iter: 69 14:40:52 -3.59 -3.41 -513.293617 2 1 +2.0024 iter: 70 14:41:45 -3.71 -3.59 -513.298170 2 1 +1.8449 iter: 71 14:42:38 -3.64 -3.32 -513.290623 2 1 +2.0702 iter: 72 14:43:32 -2.91 -3.57 -513.301239 3 1 +3.0755 iter: 73 14:44:25 -2.82 -2.84 -513.282240 3 1 +2.1621 iter: 74 14:45:18 -4.17 -3.50 -513.267879 2 1 +2.2969 iter: 75 14:46:11 -3.32 -3.48 -513.295974 2 1 +1.8883 iter: 76 14:47:04 -3.07 -3.42 -513.333942 3 1 +1.5272 iter: 77 14:47:57 -3.40 -2.96 -513.295958 3 1 +1.9166 iter: 78 14:48:50 -3.50 -3.35 -513.292221 2 1 +2.0360 iter: 79 14:49:43 -4.18 -3.62 -513.291834 2 1 +2.0499 iter: 80 14:50:36 -5.19 -3.62 -513.293167 2 1 +2.0575 iter: 81 14:51:29 -4.96 -3.56 -513.293881 2 1 +2.0068 iter: 82 14:52:23 -5.14 -3.51 -513.293811 2 1 +2.0056 iter: 83 14:53:16 -5.14 -3.62 -513.294513 2 1 +1.9622 iter: 84 14:54:09 -4.70 -3.50 -513.292290 2 1 +2.0278 iter: 85 14:55:02 -3.97 -3.55 -513.296087 2 1 +1.9066 iter: 86 14:55:55 -4.15 -3.44 -513.294031 2 1 +1.9967 iter: 87 14:56:48 -4.32 -3.66 -513.292929 2 1 +2.0140 iter: 88 14:57:41 -4.47 -3.65 -513.295507 2 1 +1.9502 iter: 89 14:58:34 -4.09 -3.53 -513.293067 2 1 +2.0215 iter: 90 14:59:27 -3.28 -3.65 -513.254623 3 1 +2.3568 iter: 91 15:00:20 -3.66 -3.13 -513.274872 2 1 +2.1112 iter: 92 15:01:13 -3.86 -3.40 -513.257333 2 1 +2.3872 iter: 93 15:02:07 -4.73 -3.10 -513.255302 2 1 +2.3654 iter: 94 15:03:00 -4.84 -3.27 -513.257781 2 1 +2.4065 iter: 95 15:03:53 -4.99 -3.12 -513.266447 2 1 +2.4173 iter: 96 15:04:46 -5.04 -2.99 -513.252413 2 1 +2.3959 iter: 97 15:05:39 -4.55 -3.25 -513.260936 2 1 +2.3291 iter: 98 15:06:32 -4.78 -3.08 -513.248848 2 1 +2.3264 iter: 99 15:07:25 -4.41 -3.50 -513.259969 2 1 +2.3084 iter: 100 15:08:18 -3.98 -3.33 -513.242015 2 1 +2.2759 iter: 101 15:09:11 -4.56 -3.42 -513.252320 2 1 +2.1741 iter: 102 15:10:04 -3.89 -3.43 -513.244925 2 1 +2.8377 iter: 103 15:10:57 -4.14 -3.06 -513.256624 2 1 +2.5458 iter: 104 15:11:51 -4.34 -2.96 -513.242428 2 1 +2.4736 iter: 105 15:12:44 -5.00 -3.44 -513.243735 2 1 +2.5145 iter: 106 15:13:37 -4.43 -3.39 -513.251840 2 1 +2.6737 iter: 107 15:14:30 -4.78 -3.15 -513.257744 2 1 +2.5854 iter: 108 15:15:23 -4.67 -3.16 -513.267471 2 1 +2.6430 iter: 109 15:16:16 -4.43 -3.00 -513.259998 2 1 +2.5467 iter: 110 15:17:09 -4.60 -3.13 -513.257607 2 1 +2.5180 iter: 111 15:18:02 -4.50 -3.14 -513.257760 2 1 +2.4442 iter: 112 15:18:55 -4.54 -3.24 -513.247214 2 1 +2.5536 iter: 113 15:19:48 -3.95 -3.26 -513.242768 2 1 +2.8221 iter: 114 15:20:41 -4.40 -3.08 -513.245218 2 1 +2.7021 iter: 115 15:21:35 -4.56 -3.14 -513.243938 2 1 +2.6442 iter: 116 15:22:28 -5.31 -3.20 -513.242798 2 1 +2.6934 iter: 117 15:23:21 -4.93 -3.21 -513.254200 2 1 +2.6913 iter: 118 15:24:14 -5.32 -2.99 -513.246482 2 1 +2.6508 iter: 119 15:25:07 -5.38 -3.11 -513.243584 2 1 +2.6321 iter: 120 15:26:00 -5.18 -3.16 -513.238849 2 1 +2.5729 iter: 121 15:26:53 -5.09 -3.37 -513.239402 2 1 +2.5829 iter: 122 15:27:46 -4.31 -3.22 -513.228906 2 1 +2.6756 iter: 123 15:28:39 -3.92 -3.25 -513.247103 2 1 +2.3717 iter: 124 15:29:32 -3.59 -3.43 -513.228631 2 1 +2.8467 iter: 125 15:30:25 -3.82 -3.23 -513.239783 3 1 +2.8941 iter: 126 15:31:18 -3.64 -3.22 -513.230885 2 1 +2.9236 iter: 127 15:32:11 -4.15 -3.05 -513.236485 2 1 +3.0363 iter: 128 15:33:04 -4.01 -3.09 -513.254488 2 1 +3.1519 iter: 129 15:33:57 -4.09 -2.89 -513.262968 3 1 +3.2410 iter: 130 15:34:51 -3.91 -2.97 -513.287857 2 1 +3.0371 iter: 131 15:35:44 -4.43 -2.72 -513.229566 2 1 +3.0720 iter: 132 15:36:37 -4.48 -3.16 -513.230359 2 1 +2.9333 iter: 133 15:37:30 -5.11 -3.21 -513.224424 2 1 +3.0269 iter: 134 15:38:23 -4.52 -3.22 -513.221966 2 1 +3.2873 iter: 135 15:39:16 -4.00 -3.00 -513.246664 2 1 +3.5860 iter: 136 15:40:09 -4.25 -2.76 -513.273398 2 1 +3.6462 iter: 137 15:41:02 -4.20 -2.68 -513.267386 3 1 +3.6533 iter: 138 15:41:55 -3.43 -2.90 -513.268514 2 1 +3.2863 iter: 139 15:42:49 -4.03 -2.67 -513.229529 2 1 +3.2814 iter: 140 15:43:42 -4.20 -2.82 -513.225859 2 1 +3.0660 iter: 141 15:44:35 -4.26 -2.92 -513.211808 2 1 +3.3936 iter: 142 15:45:28 -4.00 -2.83 -513.214744 3 1 +3.6563 iter: 143 15:46:21 -4.69 -2.86 -513.205993 2 1 +3.6148 iter: 144 15:47:14 -4.29 -2.86 -513.200577 3 1 +3.6232 iter: 145 15:48:07 -3.77 -2.89 -513.637221 3 1 +3.0288 iter: 146 15:49:00 -3.85 -2.29 -513.198440 2 1 +3.4132 iter: 147 15:49:53 -4.01 -2.83 -513.181510 2 1 +3.1354 iter: 148 15:50:46 -4.44 -2.92 -513.163669 2 1 +3.3198 iter: 149 15:51:39 -3.81 -3.05 -513.147065 3 1 +3.7533 iter: 150 15:52:33 -4.29 -2.93 -513.173049 3 1 +3.7156 iter: 151 15:53:26 -4.29 -2.91 -513.144203 2 1 +3.5455 iter: 152 15:54:19 -3.53 -2.93 -513.155242 3 1 +3.0154 iter: 153 15:55:12 -3.98 -2.75 -513.106880 2 1 +3.2371 iter: 154 15:56:05 -4.00 -3.06 -513.101054 2 1 +3.2171 iter: 155 15:56:58 -3.79 -2.93 -513.101276 2 1 +3.1008 iter: 156 15:57:51 -3.11 -2.84 -513.088263 3 1 +2.6087 iter: 157 15:58:44 -2.98 -2.60 -513.152767 3 1 +2.6768 iter: 158 15:59:37 -2.78 -2.85 -513.137728 3 1 +2.4335 iter: 159 16:00:30 -2.73 -2.45 -513.131818 3 1 +2.5757 iter: 160 16:01:23 -3.26 -2.35 -513.317609 3 1 +2.1175 iter: 161 16:02:16 -3.39 -2.28 -513.137998 2 1 +2.6755 iter: 162 16:03:09 -3.30 -2.44 -513.032882 3 1 +2.5907 iter: 163 16:04:03 -3.45 -2.54 -512.882055 3 1 +3.2162 iter: 164 16:04:56 -3.20 -2.52 -513.405536 3 1 +3.0107 iter: 165 16:05:49 -3.19 -2.26 -512.955478 3 1 +3.3616 iter: 166 16:06:42 -3.43 -2.53 -512.934359 3 1 +3.5975 iter: 167 16:07:35 -3.86 -2.71 -512.951080 3 1 +3.6294 iter: 168 16:08:28 -3.28 -2.74 -513.244617 3 1 +3.8797 iter: 169 16:09:21 -3.71 -2.65 -513.149994 2 1 +3.8027 iter: 170 16:10:14 -3.58 -2.88 -513.236075 3 1 +3.7020 iter: 171 16:11:07 -3.94 -2.77 -513.143991 2 1 +3.9104 iter: 172 16:12:00 -4.00 -2.96 -513.134642 2 1 +4.1570 iter: 173 16:12:53 -3.88 -3.05 -513.177770 2 1 +4.6071 iter: 174 16:13:46 -3.83 -2.96 -513.224959 2 1 +4.7489 iter: 175 16:14:40 -3.35 -2.86 -513.320322 2 1 +5.0376 iter: 176 16:15:33 -3.86 -2.69 -513.400966 3 1 +4.7644 iter: 177 16:16:26 -3.80 -2.59 -513.275036 2 1 +5.1415 iter: 178 16:17:19 -4.09 -2.63 -513.224027 2 1 +4.9990 iter: 179 16:18:12 -3.82 -2.76 -513.232925 2 1 +5.0672 iter: 180 16:19:06 -3.73 -2.71 -513.203590 3 1 +4.8656 iter: 181 16:19:59 -3.57 -2.83 -513.165709 3 1 +4.7806 iter: 182 16:20:52 -3.49 -2.80 -513.210171 2 1 +4.8106 iter: 183 16:21:45 -3.11 -2.86 -513.171180 3 1 +4.6409 iter: 184 16:22:38 -2.89 -2.87 -513.148470 2 1 +4.2539 iter: 185 16:23:31 -2.93 -2.71 -513.198265 2 1 +4.8325 iter: 186 16:24:24 -2.64 -2.95 -513.116809 2 1 +3.9643 iter: 187 16:25:17 -3.53 -2.76 -513.166851 2 1 +4.0421 iter: 188 16:26:10 -3.52 -2.76 -513.199964 3 1 +3.8043 iter: 189 16:27:04 -3.27 -2.87 -513.138703 2 1 +4.0940 iter: 190 16:27:57 -3.10 -2.73 -513.050477 2 1 +4.1224 iter: 191 16:28:50 -3.13 -2.78 -513.146690 2 1 +4.1227 iter: 192 16:29:43 -2.74 -2.92 -513.230102 3 1 +3.6692 iter: 193 16:30:36 -3.38 -2.87 -513.128195 2 1 +4.2626 iter: 194 16:31:29 -3.09 -2.88 -513.088306 2 1 +4.3407 iter: 195 16:32:22 -2.94 -2.78 -513.164196 2 1 +3.9947 iter: 196 16:33:15 -2.27 -3.05 -513.398116 2 1 +3.3966 iter: 197 16:34:08 -2.46 -2.83 -513.429386 2 1 +3.3825 iter: 198 16:35:01 -3.69 -2.81 -513.438344 2 1 +3.4085 iter: 199 16:35:54 -3.45 -2.81 -513.930652 3 1 +2.6714 iter: 200 16:36:47 -3.61 -2.24 -513.377116 2 1 +3.4559 iter: 201 16:37:40 -3.46 -2.84 -513.307776 3 1 +3.4555 iter: 202 16:38:33 -3.77 -2.87 -513.293388 2 1 +3.4052 iter: 203 16:39:26 -3.86 -2.91 -513.351940 2 1 +3.3463 iter: 204 16:40:19 -3.95 -2.64 -513.296999 2 1 +3.4340 iter: 205 16:41:12 -4.42 -2.90 -513.285972 3 1 +3.4518 iter: 206 16:42:05 -4.03 -3.03 -513.274381 3 1 +3.4775 iter: 207 16:42:58 -4.11 -3.09 -513.273445 3 1 +3.5146 iter: 208 16:43:52 -4.05 -3.02 -513.363093 3 1 +3.4718 iter: 209 16:44:45 -3.96 -2.61 -513.267767 3 1 +3.5119 iter: 210 16:45:38 -4.07 -3.04 -513.257903 2 1 +3.4987 iter: 211 16:46:31 -4.82 -3.41 -513.258836 2 1 +3.5039 iter: 212 16:47:24 -4.89 -3.42 -513.259970 2 1 +3.5241 iter: 213 16:48:17 -5.17 -3.42 -513.257895 2 1 +3.5124 iter: 214 16:49:10 -5.26 -3.50 -513.256740 3 1 +3.5264 iter: 215 16:50:03 -5.24 -3.64 -513.257872 2 1 +3.5257 iter: 216 16:50:56 -5.35 -3.65 -513.259695 2 1 +3.5497 iter: 217 16:51:50 -5.39 -3.53 -513.259983 2 1 +3.5722 iter: 218 16:52:43 -5.66 -3.61 -513.259201 2 1 +3.5556 iter: 219 16:53:36 -5.09 -3.58 -513.262509 2 1 +3.6066 iter: 220 16:54:29 -4.87 -3.49 -513.263837 3 1 +3.6433 iter: 221 16:55:22 -5.03 -3.50 -513.265254 2 1 +3.6670 iter: 222 16:56:15 -5.36 -3.45 -513.267900 2 1 +3.6750 iter: 223 16:57:08 -5.51 -3.29 -513.265489 2 1 +3.6704 iter: 224 16:58:01 -5.74 -3.48 -513.265875 2 1 +3.6749 iter: 225 16:58:54 -5.46 -3.48 -513.266929 2 1 +3.6816 iter: 226 16:59:47 -4.55 -3.48 -513.271802 2 1 +3.6863 iter: 227 17:00:40 -5.29 -3.36 -513.273132 2 1 +3.6612 iter: 228 17:01:33 -4.84 -3.26 -513.271537 2 1 +3.7027 iter: 229 17:02:26 -4.65 -3.41 -513.271647 2 1 +3.7168 iter: 230 17:03:20 -4.94 -3.38 -513.269630 2 1 +3.7003 iter: 231 17:04:13 -5.34 -3.56 -513.269150 2 1 +3.6941 iter: 232 17:05:06 -5.55 -3.65 -513.268728 2 1 +3.6909 iter: 233 17:05:59 -5.56 -3.78 -513.268766 2 1 +3.6840 iter: 234 17:06:52 -5.86 -3.85 -513.268870 2 1 +3.6927 iter: 235 17:07:45 -5.92 -3.78 -513.268743 2 1 +3.6816 iter: 236 17:08:38 -6.31 -3.91 -513.268534 2 1 +3.6846 iter: 237 17:09:31 -6.44 -4.01 -513.268406 2 1 +3.6843 Converged after 237 iterations. Dipole moment: (-57.129776, -50.597560, -0.268819) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.687320) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004540) 1 O ( 0.000000, 0.000000, 0.028791) 2 O ( 0.000000, 0.000000, -0.022305) 3 O ( 0.000000, 0.000000, -0.022336) 4 O ( 0.000000, 0.000000, -0.006195) 5 O ( 0.000000, 0.000000, 0.009502) 6 O ( 0.000000, 0.000000, -0.003965) 7 O ( 0.000000, 0.000000, -0.004018) 8 O ( 0.000000, 0.000000, -0.020153) 9 O ( 0.000000, 0.000000, -0.011856) 10 O ( 0.000000, 0.000000, 0.000780) 11 O ( 0.000000, 0.000000, 0.000765) 12 O ( 0.000000, 0.000000, 0.187060) 13 O ( 0.000000, 0.000000, -0.005543) 14 O ( 0.000000, 0.000000, -0.011785) 15 O ( 0.000000, 0.000000, 0.025518) 16 O ( 0.000000, 0.000000, -0.024060) 17 O ( 0.000000, 0.000000, -0.024176) 18 O ( 0.000000, 0.000000, 0.000156) 19 O ( 0.000000, 0.000000, 0.007698) 20 O ( 0.000000, 0.000000, -0.003301) 21 O ( 0.000000, 0.000000, -0.003274) 22 O ( 0.000000, 0.000000, -0.002571) 23 O ( 0.000000, 0.000000, 0.060270) 24 O ( 0.000000, 0.000000, -0.001209) 25 O ( 0.000000, 0.000000, -0.001055) 26 O ( 0.000000, 0.000000, 0.135673) 27 O ( 0.000000, 0.000000, 0.038679) 28 O ( 0.000000, 0.000000, 0.039127) 29 O ( 0.000000, 0.000000, -0.015175) 30 O ( 0.000000, 0.000000, 0.027373) 31 O ( 0.000000, 0.000000, -0.023777) 32 O ( 0.000000, 0.000000, -0.023884) 33 O ( 0.000000, 0.000000, -0.008896) 34 O ( 0.000000, 0.000000, 0.006597) 35 O ( 0.000000, 0.000000, -0.002562) 36 O ( 0.000000, 0.000000, -0.002705) 37 O ( 0.000000, 0.000000, 0.047905) 38 O ( 0.000000, 0.000000, -0.014292) 39 O ( 0.000000, 0.000000, -0.000618) 40 O ( 0.000000, 0.000000, -0.000452) 41 O ( 0.000000, 0.000000, -0.049557) 42 O ( 0.000000, 0.000000, -0.024719) 43 O ( 0.000000, 0.000000, -0.024014) 44 O ( 0.000000, 0.000000, 0.172720) 45 O ( 0.000000, 0.000000, 0.164912) 46 O ( 0.000000, 0.000000, 0.164612) 47 Ru ( 0.000000, 0.000000, -0.311128) 48 Ru ( 0.000000, 0.000000, 0.694000) 49 Ru ( 0.000000, 0.000000, -0.187445) 50 Ru ( 0.000000, 0.000000, 0.117097) 51 Ru ( 0.000000, 0.000000, -0.188074) 52 Ru ( 0.000000, 0.000000, 0.178949) 53 Ru ( 0.000000, 0.000000, -0.692446) 54 Ru ( 0.000000, 0.000000, 0.633579) 55 Ru ( 0.000000, 0.000000, -0.336388) 56 Ru ( 0.000000, 0.000000, 0.632205) 57 Ru ( 0.000000, 0.000000, -0.120417) 58 Ru ( 0.000000, 0.000000, 0.066521) 59 Ru ( 0.000000, 0.000000, -0.110576) 60 Ru ( 0.000000, 0.000000, -0.211890) 61 Ru ( 0.000000, 0.000000, -0.351333) 62 Ru ( 0.000000, 0.000000, 0.703807) 63 Ru ( 0.000000, 0.000000, -0.112147) 64 Ru ( 0.000000, 0.000000, 0.075762) 65 Ru ( 0.000000, 0.000000, -0.075567) 66 Ru ( 0.000000, 0.000000, 0.158220) 67 Ru ( 0.000000, 0.000000, 0.034512) 68 O ( 0.000000, 0.000000, -0.021311) 69 O ( 0.000000, 0.000000, -0.004794) 70 Ni ( 0.000000, 0.000000, 0.409793) 71 Ni ( 0.000000, 0.000000, 0.497909) 72 Ni ( 0.000000, 0.000000, 1.130983) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.739762 Potential: -539.682384 External: +0.000000 XC: -384.920246 Entropy (-ST): -0.358421 Local: +23.773672 -------------------------- Free energy: -513.447617 Extrapolated: -513.268406 Dipole-layer corrected work functions: 5.629498, 6.445071 eV Spin contamination: 3.493960 electrons Fermi level: -6.03728 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17900 0.31484 -6.03743 0.16690 0 338 -6.14288 0.29735 -5.96253 0.06106 0 339 -6.10998 0.27020 -5.94838 0.04818 0 340 -6.09623 0.25491 -5.88863 0.01622 1 337 -6.15816 0.30605 -5.97174 0.07078 1 338 -6.13747 0.29373 -5.95166 0.05094 1 339 -6.07936 0.23293 -5.92404 0.03136 1 340 -6.00818 0.11948 -5.87943 0.01360 No gap Forces in eV/Ang: 0 O 0.00005 0.01587 -0.35752 1 O 0.00087 0.01557 0.31340 2 O -0.47787 -0.00080 -0.68209 3 O 0.47864 -0.00092 -0.68132 4 O 0.00631 0.03682 -0.00925 5 O 0.00306 0.09350 0.58404 6 O -0.01610 0.00649 -0.07525 7 O 0.01505 0.00723 -0.07831 8 O 0.00652 0.02944 -0.06332 9 O 0.00435 -0.04969 -0.04640 10 O -0.01819 -0.00265 -0.00399 11 O 0.01339 0.00841 0.00078 12 O -0.01845 0.05558 -0.11836 13 O -0.01517 0.03636 0.03675 14 O 0.00018 -0.00012 -0.34753 15 O 0.00072 0.04845 0.30364 16 O -0.46942 0.00024 -0.68533 17 O 0.46949 0.00044 -0.68564 18 O 0.00286 -0.00999 0.01572 19 O 0.00162 -0.00588 0.62604 20 O -0.00730 0.00223 -0.08430 21 O 0.00678 0.00374 -0.08432 22 O -0.00790 -0.01876 -0.02517 23 O -0.00241 -0.00016 -0.02312 24 O -0.01049 -0.02205 -0.01977 25 O 0.01130 -0.00910 -0.01420 26 O 0.02762 -0.02272 -0.11575 27 O 0.06015 0.01136 0.07267 28 O -0.05814 0.01113 0.07062 29 O 0.00111 0.01176 -0.33553 30 O 0.00048 -0.03576 0.35221 31 O -0.49445 -0.00229 -0.68957 32 O 0.49385 -0.00233 -0.68966 33 O -0.00001 -0.04206 -0.00721 34 O -0.00118 0.06294 0.55383 35 O 0.02271 0.02398 -0.09657 36 O -0.02360 0.02171 -0.09683 37 O -0.00625 -0.03862 0.04214 38 O 0.00352 0.01257 0.00155 39 O 0.01582 0.00589 -0.01646 40 O -0.02416 0.00072 -0.01324 41 O -0.00495 0.12802 0.09329 42 O -0.07693 -0.05901 0.01629 43 O 0.04797 -0.06811 -0.01652 44 O -0.00008 -0.00801 1.57996 45 O -0.00008 -0.00794 1.65789 46 O 0.00011 0.00642 1.64510 47 Ru -0.00007 -0.00602 1.68179 48 Ru -0.00085 -0.06480 -2.50333 49 Ru -0.00310 -0.06100 0.27940 50 Ru 0.00094 -0.00081 -0.24031 51 Ru 0.00340 0.05850 -0.03239 52 Ru -0.00263 0.05790 -0.01355 53 Ru -0.00203 -0.05092 0.05090 54 Ru -0.00638 -0.06152 0.31654 55 Ru -0.00020 -0.00375 1.65252 56 Ru -0.00007 0.03388 -2.50518 57 Ru -0.00246 0.00122 0.22760 58 Ru -0.00081 -0.04849 -0.28008 59 Ru 0.00494 0.00995 0.04879 60 Ru 0.00177 -0.00102 -0.02054 61 Ru -0.00042 0.01433 1.64827 62 Ru 0.00029 0.02523 -2.52801 63 Ru -0.00005 0.05501 0.06913 64 Ru -0.00117 0.01766 -0.30984 65 Ru 0.00391 -0.14215 0.01000 66 Ru -0.00256 0.00605 -0.02157 67 Ru 0.00807 0.11871 0.06603 68 O -0.00194 0.03653 0.07471 69 O 0.03739 0.01487 0.03249 70 Ni 0.01120 -0.13433 0.07199 71 Ni -0.00737 0.07318 -0.07514 72 Ni -0.00948 -0.07502 0.00754 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197041 0.014390 20.147542 ( 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 0.000098 0.010664 23.383286 ( 0.0000, 0.0000, 0.0000) 9 O 3.194934 -0.000365 22.630698 ( 0.0000, 0.0000, 0.0000) 10 O 1.234309 1.564779 21.425475 ( 0.0000, 0.0000, 0.0000) 11 O 5.159350 1.566970 21.423908 ( 0.0000, 0.0000, 0.0000) 12 O 0.006833 0.063388 25.888295 ( 0.0000, 0.0000, 0.0000) 13 O 4.415003 1.510975 24.730752 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197387 3.129836 20.156797 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002455 3.131898 23.390460 ( 0.0000, 0.0000, 0.0000) 23 O 3.197362 3.135844 22.562039 ( 0.0000, 0.0000, 0.0000) 24 O 1.240613 4.676353 21.417119 ( 0.0000, 0.0000, 0.0000) 25 O 5.155123 4.676551 21.413956 ( 0.0000, 0.0000, 0.0000) 26 O -0.014296 2.988478 25.899098 ( 0.0000, 0.0000, 0.0000) 27 O 4.407162 4.688937 24.686483 ( 0.0000, 0.0000, 0.0000) 28 O 1.985706 4.690128 24.685555 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197446 6.212524 20.146900 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.020372 6.255191 23.305224 ( 0.0000, 0.0000, 0.0000) 38 O 3.197583 6.225834 22.675835 ( 0.0000, 0.0000, 0.0000) 39 O 1.249649 7.793408 21.405122 ( 0.0000, 0.0000, 0.0000) 40 O 5.142264 7.793081 21.399710 ( 0.0000, 0.0000, 0.0000) 41 O -0.001407 6.225291 25.727620 ( 0.0000, 0.0000, 0.0000) 42 O 4.398948 7.753521 24.754196 ( 0.0000, 0.0000, 0.0000) 43 O 1.985388 7.749685 24.751231 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001444 0.009520 21.455913 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197649 1.576998 21.388160 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196077 -0.027329 24.485402 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001793 1.541880 24.865134 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000364 3.123993 21.474253 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197994 4.711432 21.442329 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000257 6.236483 21.454299 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196100 7.742544 21.418745 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194575 6.153608 25.078738 ( 0.0000, 0.0000, 0.0000) 68 O 3.199052 6.163905 26.749166 ( 0.0000, 0.0000, 0.0000) 69 O 1.978244 1.513210 24.728719 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.000268 7.729286 24.609227 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002385 4.749984 24.588702 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.194461 3.132512 24.504033 ( 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 17:11:56 -2.38 +inf -513.294561 3 1 +3.6595 iter: 2 17:12:49 -3.24 -2.94 -513.283057 3 1 +3.6405 iter: 3 17:13:42 -3.72 -3.05 -513.286660 2 1 +3.7238 iter: 4 17:14:35 -4.18 -2.95 -513.274295 2 1 +3.6348 iter: 5 17:15:28 -4.73 -3.18 -513.272046 2 1 +3.6639 iter: 6 17:16:21 -4.91 -3.31 -513.271595 2 1 +3.6727 iter: 7 17:17:14 -4.95 -3.38 -513.271501 2 1 +3.6974 iter: 8 17:18:07 -5.49 -3.39 -513.272071 2 1 +3.6693 iter: 9 17:19:00 -5.41 -3.36 -513.270801 2 1 +3.6985 iter: 10 17:19:53 -5.35 -3.48 -513.270416 2 1 +3.6985 iter: 11 17:20:46 -5.43 -3.55 -513.270111 2 1 +3.7019 iter: 12 17:21:39 -5.20 -3.60 -513.271711 2 1 +3.6681 iter: 13 17:22:32 -5.44 -3.43 -513.269583 2 1 +3.7000 iter: 14 17:23:25 -5.54 -3.78 -513.269476 2 1 +3.6986 iter: 15 17:24:18 -5.56 -3.89 -513.269418 2 1 +3.7003 iter: 16 17:25:11 -5.93 -3.96 -513.269561 2 1 +3.6960 iter: 17 17:26:04 -6.26 -3.87 -513.269472 2 1 +3.7103 iter: 18 17:26:57 -6.38 -3.89 -513.269383 2 1 +3.7061 iter: 19 17:27:50 -6.52 -4.07 -513.269376 2 1 +3.7077 Converged after 19 iterations. Dipole moment: (-57.053367, -50.523790, -0.262286) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.705345) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004896) 1 O ( 0.000000, 0.000000, 0.028712) 2 O ( 0.000000, 0.000000, -0.021541) 3 O ( 0.000000, 0.000000, -0.021576) 4 O ( 0.000000, 0.000000, -0.006486) 5 O ( 0.000000, 0.000000, 0.009825) 6 O ( 0.000000, 0.000000, -0.003838) 7 O ( 0.000000, 0.000000, -0.003889) 8 O ( 0.000000, 0.000000, -0.021812) 9 O ( 0.000000, 0.000000, -0.012271) 10 O ( 0.000000, 0.000000, 0.000960) 11 O ( 0.000000, 0.000000, 0.000905) 12 O ( 0.000000, 0.000000, 0.183062) 13 O ( 0.000000, 0.000000, -0.004173) 14 O ( 0.000000, 0.000000, -0.011963) 15 O ( 0.000000, 0.000000, 0.025810) 16 O ( 0.000000, 0.000000, -0.023421) 17 O ( 0.000000, 0.000000, -0.023561) 18 O ( 0.000000, 0.000000, 0.000323) 19 O ( 0.000000, 0.000000, 0.007886) 20 O ( 0.000000, 0.000000, -0.003123) 21 O ( 0.000000, 0.000000, -0.003011) 22 O ( 0.000000, 0.000000, -0.003756) 23 O ( 0.000000, 0.000000, 0.053798) 24 O ( 0.000000, 0.000000, -0.001347) 25 O ( 0.000000, 0.000000, -0.001163) 26 O ( 0.000000, 0.000000, 0.139508) 27 O ( 0.000000, 0.000000, 0.037894) 28 O ( 0.000000, 0.000000, 0.038246) 29 O ( 0.000000, 0.000000, -0.015622) 30 O ( 0.000000, 0.000000, 0.027489) 31 O ( 0.000000, 0.000000, -0.023465) 32 O ( 0.000000, 0.000000, -0.023611) 33 O ( 0.000000, 0.000000, -0.010571) 34 O ( 0.000000, 0.000000, 0.007119) 35 O ( 0.000000, 0.000000, -0.002372) 36 O ( 0.000000, 0.000000, -0.002506) 37 O ( 0.000000, 0.000000, 0.049959) 38 O ( 0.000000, 0.000000, -0.017721) 39 O ( 0.000000, 0.000000, -0.000404) 40 O ( 0.000000, 0.000000, -0.000264) 41 O ( 0.000000, 0.000000, -0.044712) 42 O ( 0.000000, 0.000000, -0.024100) 43 O ( 0.000000, 0.000000, -0.023011) 44 O ( 0.000000, 0.000000, 0.172120) 45 O ( 0.000000, 0.000000, 0.164920) 46 O ( 0.000000, 0.000000, 0.165124) 47 Ru ( 0.000000, 0.000000, -0.307526) 48 Ru ( 0.000000, 0.000000, 0.693140) 49 Ru ( 0.000000, 0.000000, -0.184900) 50 Ru ( 0.000000, 0.000000, 0.114448) 51 Ru ( 0.000000, 0.000000, -0.196934) 52 Ru ( 0.000000, 0.000000, 0.170589) 53 Ru ( 0.000000, 0.000000, -0.683076) 54 Ru ( 0.000000, 0.000000, 0.641412) 55 Ru ( 0.000000, 0.000000, -0.323572) 56 Ru ( 0.000000, 0.000000, 0.634963) 57 Ru ( 0.000000, 0.000000, -0.116882) 58 Ru ( 0.000000, 0.000000, 0.064217) 59 Ru ( 0.000000, 0.000000, -0.105023) 60 Ru ( 0.000000, 0.000000, -0.248240) 61 Ru ( 0.000000, 0.000000, -0.349453) 62 Ru ( 0.000000, 0.000000, 0.697289) 63 Ru ( 0.000000, 0.000000, -0.106130) 64 Ru ( 0.000000, 0.000000, 0.078568) 65 Ru ( 0.000000, 0.000000, -0.088077) 66 Ru ( 0.000000, 0.000000, 0.161708) 67 Ru ( 0.000000, 0.000000, 0.036390) 68 O ( 0.000000, 0.000000, -0.021189) 69 O ( 0.000000, 0.000000, -0.003400) 70 Ni ( 0.000000, 0.000000, 0.433469) 71 Ni ( 0.000000, 0.000000, 0.531326) 72 Ni ( 0.000000, 0.000000, 1.106808) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.546836 Potential: -540.329367 External: +0.000000 XC: -385.062451 Entropy (-ST): -0.356780 Local: +23.753996 -------------------------- Free energy: -513.447766 Extrapolated: -513.269376 Dipole-layer corrected work functions: 5.628245, 6.423999 eV Spin contamination: 3.503108 electrons Fermi level: -6.02612 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17454 0.31704 -6.02544 0.16553 0 338 -6.13022 0.29638 -5.94881 0.05854 0 339 -6.09785 0.26920 -5.94117 0.05153 0 340 -6.08728 0.25754 -5.87528 0.01556 1 337 -6.14694 0.30602 -5.95943 0.06951 1 338 -6.12684 0.29410 -5.93227 0.04425 1 339 -6.06952 0.23477 -5.91527 0.03274 1 340 -5.99566 0.11741 -5.86884 0.01375 No gap Forces in eV/Ang: 0 O 0.00081 0.01690 -0.35802 1 O 0.00046 0.01854 0.31148 2 O -0.48070 -0.00131 -0.68028 3 O 0.48166 -0.00151 -0.67955 4 O -0.00208 -0.02136 -0.03935 5 O -0.00372 0.10074 0.55958 6 O -0.01164 0.00820 -0.08739 7 O 0.01056 0.00918 -0.08880 8 O -0.02736 0.04125 0.12648 9 O 0.01954 0.07749 0.01987 10 O 0.02799 0.10421 -0.00056 11 O -0.01529 0.05530 0.00280 12 O -0.02597 -0.07116 0.08274 13 O -0.00693 -0.08266 0.00905 14 O 0.00027 -0.00070 -0.35127 15 O 0.00026 0.04300 0.30252 16 O -0.47121 0.00080 -0.68408 17 O 0.47132 0.00098 -0.68454 18 O -0.00099 0.09292 -0.02976 19 O 0.00140 -0.01310 0.65075 20 O -0.00801 -0.00700 -0.08467 21 O 0.00747 -0.00537 -0.08355 22 O 0.01894 -0.05725 -0.04857 23 O 0.00116 -0.05356 0.17137 24 O 0.05682 0.02179 -0.00078 25 O -0.06718 -0.03313 -0.01167 26 O 0.04097 -0.03872 -0.07982 27 O 0.02101 0.16599 0.12066 28 O -0.10849 0.17201 0.11030 29 O 0.00115 0.01105 -0.33500 30 O 0.00039 -0.03448 0.35105 31 O -0.49310 -0.00192 -0.68954 32 O 0.49240 -0.00182 -0.68982 33 O -0.00946 0.11981 -0.06232 34 O 0.00410 0.07260 0.56441 35 O 0.01732 0.02199 -0.07742 36 O -0.01753 0.02034 -0.07524 37 O 0.02125 0.12134 -0.08527 38 O -0.01418 0.05222 -0.04999 39 O 0.03000 -0.14231 -0.04029 40 O -0.01641 -0.08242 -0.03871 41 O -0.00496 -0.10295 0.14267 42 O 0.01576 -0.03061 -0.01722 43 O 0.15620 -0.05247 -0.02390 44 O 0.00018 -0.00181 1.58780 45 O -0.00012 -0.00910 1.65715 46 O 0.00012 0.00439 1.64969 47 Ru -0.00014 -0.00041 1.68666 48 Ru -0.00073 -0.04502 -2.50616 49 Ru -0.00170 -0.05439 0.26402 50 Ru 0.00120 0.00674 -0.23365 51 Ru -0.01948 -0.05337 -0.03772 52 Ru -0.02185 0.03255 -0.03643 53 Ru -0.02488 0.07254 -0.00691 54 Ru 0.01925 0.15751 0.06905 55 Ru -0.00025 -0.00305 1.65972 56 Ru -0.00002 0.01455 -2.50384 57 Ru -0.00166 -0.00463 0.24828 58 Ru -0.00132 -0.05204 -0.27088 59 Ru 0.00632 -0.05348 -0.03532 60 Ru 0.00638 -0.07806 -0.07019 61 Ru -0.00059 0.00818 1.65472 62 Ru 0.00032 0.02522 -2.51962 63 Ru 0.00009 0.04196 0.05613 64 Ru -0.00192 0.01049 -0.30748 65 Ru 0.01265 0.00535 -0.04313 66 Ru 0.01243 -0.11787 0.04508 67 Ru -0.00080 -0.05229 -0.03306 68 O -0.01019 0.00767 0.13766 69 O -0.03240 -0.05023 0.01447 70 Ni -0.05702 -0.08977 -0.12715 71 Ni 0.00727 0.03514 0.09100 72 Ni 0.02690 -0.15115 -0.04219 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196437 0.010910 20.146969 ( 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 -0.000870 0.007730 23.386857 ( 0.0000, 0.0000, 0.0000) 9 O 3.195129 0.003959 22.630316 ( 0.0000, 0.0000, 0.0000) 10 O 1.234718 1.567267 21.424362 ( 0.0000, 0.0000, 0.0000) 11 O 5.159759 1.567597 21.422241 ( 0.0000, 0.0000, 0.0000) 12 O 0.005293 0.063825 25.894425 ( 0.0000, 0.0000, 0.0000) 13 O 4.417153 1.503128 24.729507 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196890 3.133853 20.154897 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001075 3.136569 23.389159 ( 0.0000, 0.0000, 0.0000) 23 O 3.197757 3.132442 22.567872 ( 0.0000, 0.0000, 0.0000) 24 O 1.241996 4.677675 21.416920 ( 0.0000, 0.0000, 0.0000) 25 O 5.152959 4.676219 21.413150 ( 0.0000, 0.0000, 0.0000) 26 O -0.013212 2.984459 25.903212 ( 0.0000, 0.0000, 0.0000) 27 O 4.408214 4.695161 24.689716 ( 0.0000, 0.0000, 0.0000) 28 O 1.982125 4.697637 24.690509 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197507 6.216879 20.148018 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.018353 6.260206 23.300920 ( 0.0000, 0.0000, 0.0000) 38 O 3.197027 6.225415 22.672893 ( 0.0000, 0.0000, 0.0000) 39 O 1.250900 7.790326 21.403026 ( 0.0000, 0.0000, 0.0000) 40 O 5.142073 7.791782 21.397535 ( 0.0000, 0.0000, 0.0000) 41 O -0.001441 6.224090 25.730163 ( 0.0000, 0.0000, 0.0000) 42 O 4.401152 7.752709 24.750991 ( 0.0000, 0.0000, 0.0000) 43 O 1.989528 7.748197 24.749132 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000897 0.007947 21.456731 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197434 1.578005 21.386209 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196267 -0.028304 24.483808 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001711 1.542772 24.866209 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000371 3.124373 21.471983 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197653 4.708535 21.441789 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000078 6.236760 21.451360 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196822 7.741524 21.420987 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195230 6.153852 25.080708 ( 0.0000, 0.0000, 0.0000) 68 O 3.198333 6.161639 26.752236 ( 0.0000, 0.0000, 0.0000) 69 O 1.973873 1.506791 24.726262 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.000338 7.728090 24.605353 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002532 4.752631 24.594371 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.194732 3.128389 24.505147 ( 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 17:30:16 -2.74 +inf -513.318005 3 1 +3.8166 iter: 2 17:31:09 -3.36 -2.82 -513.548059 2 1 +3.2372 iter: 3 17:32:02 -3.90 -2.40 -513.281364 3 1 +3.7165 iter: 4 17:32:55 -4.28 -3.23 -513.279186 2 1 +3.7686 iter: 5 17:33:48 -4.88 -3.32 -513.277704 2 1 +3.7449 iter: 6 17:34:41 -4.96 -3.41 -513.276934 2 1 +3.7661 iter: 7 17:35:34 -5.39 -3.50 -513.276679 2 1 +3.7617 iter: 8 17:36:27 -5.63 -3.59 -513.276562 2 1 +3.7719 iter: 9 17:37:20 -5.82 -3.59 -513.276361 2 1 +3.7649 iter: 10 17:38:13 -6.12 -3.65 -513.276194 2 1 +3.7709 iter: 11 17:39:06 -5.89 -3.71 -513.276168 2 1 +3.7646 iter: 12 17:39:59 -5.64 -3.70 -513.275979 2 1 +3.7697 iter: 13 17:40:52 -5.61 -3.86 -513.276114 2 1 +3.7630 iter: 14 17:41:45 -5.63 -3.82 -513.275927 2 1 +3.7702 iter: 15 17:42:38 -6.06 -4.05 -513.275947 2 1 +3.7674 Converged after 15 iterations. Dipole moment: (-57.163063, -50.251269, -0.265353) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.769708) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004311) 1 O ( 0.000000, 0.000000, 0.029037) 2 O ( 0.000000, 0.000000, -0.021175) 3 O ( 0.000000, 0.000000, -0.021202) 4 O ( 0.000000, 0.000000, -0.006620) 5 O ( 0.000000, 0.000000, 0.009316) 6 O ( 0.000000, 0.000000, -0.003880) 7 O ( 0.000000, 0.000000, -0.003919) 8 O ( 0.000000, 0.000000, -0.020476) 9 O ( 0.000000, 0.000000, -0.011914) 10 O ( 0.000000, 0.000000, 0.000752) 11 O ( 0.000000, 0.000000, 0.000681) 12 O ( 0.000000, 0.000000, 0.183558) 13 O ( 0.000000, 0.000000, -0.003871) 14 O ( 0.000000, 0.000000, -0.011410) 15 O ( 0.000000, 0.000000, 0.025959) 16 O ( 0.000000, 0.000000, -0.023043) 17 O ( 0.000000, 0.000000, -0.023165) 18 O ( 0.000000, 0.000000, 0.000229) 19 O ( 0.000000, 0.000000, 0.007452) 20 O ( 0.000000, 0.000000, -0.003197) 21 O ( 0.000000, 0.000000, -0.003144) 22 O ( 0.000000, 0.000000, -0.001887) 23 O ( 0.000000, 0.000000, 0.058532) 24 O ( 0.000000, 0.000000, -0.001365) 25 O ( 0.000000, 0.000000, -0.001208) 26 O ( 0.000000, 0.000000, 0.131297) 27 O ( 0.000000, 0.000000, 0.040388) 28 O ( 0.000000, 0.000000, 0.040896) 29 O ( 0.000000, 0.000000, -0.014970) 30 O ( 0.000000, 0.000000, 0.027585) 31 O ( 0.000000, 0.000000, -0.023233) 32 O ( 0.000000, 0.000000, -0.023351) 33 O ( 0.000000, 0.000000, -0.009627) 34 O ( 0.000000, 0.000000, 0.006747) 35 O ( 0.000000, 0.000000, -0.002439) 36 O ( 0.000000, 0.000000, -0.002563) 37 O ( 0.000000, 0.000000, 0.052572) 38 O ( 0.000000, 0.000000, -0.015420) 39 O ( 0.000000, 0.000000, -0.000660) 40 O ( 0.000000, 0.000000, -0.000497) 41 O ( 0.000000, 0.000000, -0.036164) 42 O ( 0.000000, 0.000000, -0.023869) 43 O ( 0.000000, 0.000000, -0.022954) 44 O ( 0.000000, 0.000000, 0.171775) 45 O ( 0.000000, 0.000000, 0.164474) 46 O ( 0.000000, 0.000000, 0.164159) 47 Ru ( 0.000000, 0.000000, -0.302976) 48 Ru ( 0.000000, 0.000000, 0.692842) 49 Ru ( 0.000000, 0.000000, -0.186986) 50 Ru ( 0.000000, 0.000000, 0.112766) 51 Ru ( 0.000000, 0.000000, -0.194009) 52 Ru ( 0.000000, 0.000000, 0.178001) 53 Ru ( 0.000000, 0.000000, -0.685635) 54 Ru ( 0.000000, 0.000000, 0.613892) 55 Ru ( 0.000000, 0.000000, -0.315179) 56 Ru ( 0.000000, 0.000000, 0.632414) 57 Ru ( 0.000000, 0.000000, -0.117633) 58 Ru ( 0.000000, 0.000000, 0.064477) 59 Ru ( 0.000000, 0.000000, -0.101305) 60 Ru ( 0.000000, 0.000000, -0.231218) 61 Ru ( 0.000000, 0.000000, -0.345848) 62 Ru ( 0.000000, 0.000000, 0.694811) 63 Ru ( 0.000000, 0.000000, -0.108860) 64 Ru ( 0.000000, 0.000000, 0.077565) 65 Ru ( 0.000000, 0.000000, -0.086545) 66 Ru ( 0.000000, 0.000000, 0.165483) 67 Ru ( 0.000000, 0.000000, 0.033033) 68 O ( 0.000000, 0.000000, -0.021856) 69 O ( 0.000000, 0.000000, -0.003124) 70 Ni ( 0.000000, 0.000000, 0.433148) 71 Ni ( 0.000000, 0.000000, 0.530638) 72 Ni ( 0.000000, 0.000000, 1.139619) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.327022 Potential: -540.139220 External: +0.000000 XC: -385.038258 Entropy (-ST): -0.357250 Local: +23.753134 -------------------------- Free energy: -513.454573 Extrapolated: -513.275947 Dipole-layer corrected work functions: 5.626652, 6.431711 eV Spin contamination: 3.444528 electrons Fermi level: -6.02918 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17648 0.31669 -6.02905 0.16646 0 338 -6.13672 0.29858 -5.95218 0.05885 0 339 -6.10406 0.27241 -5.94116 0.04892 0 340 -6.09053 0.25777 -5.87890 0.01572 1 337 -6.15054 0.30629 -5.96038 0.06721 1 338 -6.13101 0.29486 -5.93566 0.04450 1 339 -6.07467 0.23765 -5.91522 0.03096 1 340 -6.00190 0.12229 -5.87315 0.01409 No gap Forces in eV/Ang: 0 O 0.00026 0.01525 -0.35777 1 O 0.00074 0.01819 0.30868 2 O -0.47935 -0.00196 -0.67949 3 O 0.48022 -0.00210 -0.67870 4 O 0.00292 0.03034 -0.00938 5 O 0.00342 0.10024 0.56921 6 O -0.01694 0.00735 -0.07582 7 O 0.01567 0.00795 -0.07954 8 O 0.00099 0.06464 0.01692 9 O 0.01028 -0.01924 -0.03606 10 O -0.00124 0.02906 0.00416 11 O -0.00039 0.02266 0.01034 12 O -0.01203 -0.01860 -0.00584 13 O -0.00936 -0.01605 0.04011 14 O 0.00047 -0.00156 -0.34653 15 O 0.00066 0.04757 0.30283 16 O -0.47128 0.00068 -0.68307 17 O 0.47132 0.00085 -0.68337 18 O 0.00318 0.02238 0.01317 19 O 0.00159 -0.00225 0.62490 20 O -0.00738 0.00354 -0.08419 21 O 0.00699 0.00527 -0.08418 22 O -0.00553 -0.05042 -0.01567 23 O 0.00022 0.00696 0.05212 24 O -0.00110 -0.01648 -0.00590 25 O -0.00274 -0.02598 -0.00022 26 O 0.02486 -0.03618 -0.10123 27 O 0.01495 0.04654 0.08548 28 O -0.04714 0.03273 0.07158 29 O 0.00118 0.01208 -0.33343 30 O 0.00025 -0.03688 0.35069 31 O -0.49424 -0.00146 -0.68829 32 O 0.49361 -0.00143 -0.68844 33 O -0.00188 0.00166 -0.04427 34 O -0.00086 0.05634 0.53956 35 O 0.02366 0.02238 -0.09807 36 O -0.02456 0.02012 -0.09785 37 O -0.00710 -0.01060 -0.04530 38 O 0.00405 0.01551 -0.02841 39 O 0.01803 -0.03182 -0.02735 40 O -0.01637 -0.02493 -0.01802 41 O -0.00570 0.07648 0.10937 42 O -0.04372 -0.04389 0.02082 43 O 0.08558 -0.03907 -0.00360 44 O -0.00002 -0.00108 1.58624 45 O -0.00017 -0.00904 1.65512 46 O 0.00009 0.00198 1.65093 47 Ru -0.00011 -0.00308 1.68794 48 Ru -0.00095 -0.03664 -2.50592 49 Ru -0.00244 -0.04451 0.26646 50 Ru 0.00071 0.00408 -0.23798 51 Ru 0.00803 0.01836 -0.01662 52 Ru -0.00335 0.03354 -0.05970 53 Ru -0.02135 -0.01699 0.03669 54 Ru -0.00577 0.08289 0.13851 55 Ru -0.00023 -0.00240 1.66310 56 Ru -0.00003 0.00347 -2.50173 57 Ru -0.00167 -0.00989 0.22490 58 Ru -0.00200 -0.05308 -0.28074 59 Ru -0.00088 0.00151 0.05895 60 Ru 0.01298 -0.03360 -0.00766 61 Ru -0.00047 0.01042 1.65713 62 Ru 0.00026 0.02678 -2.51273 63 Ru 0.00121 0.03590 0.06897 64 Ru -0.00158 0.01619 -0.32241 65 Ru -0.01216 -0.08761 -0.00461 66 Ru 0.00481 0.01132 0.03521 67 Ru 0.02124 0.01794 0.04935 68 O 0.00214 0.05135 0.07956 69 O 0.00932 -0.02404 0.05199 70 Ni -0.00649 -0.10094 0.02353 71 Ni -0.00878 0.01949 -0.04335 72 Ni 0.00906 -0.04415 -0.02377 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196278 0.010646 20.146250 ( 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 -0.000970 0.005605 23.386830 ( 0.0000, 0.0000, 0.0000) 9 O 3.195374 0.004559 22.628773 ( 0.0000, 0.0000, 0.0000) 10 O 1.234531 1.568263 21.423860 ( 0.0000, 0.0000, 0.0000) 11 O 5.160377 1.568220 21.421526 ( 0.0000, 0.0000, 0.0000) 12 O 0.003751 0.063276 25.898252 ( 0.0000, 0.0000, 0.0000) 13 O 4.418090 1.498610 24.730054 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196693 3.135279 20.154350 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000782 3.139801 23.389789 ( 0.0000, 0.0000, 0.0000) 23 O 3.197895 3.131522 22.569633 ( 0.0000, 0.0000, 0.0000) 24 O 1.242024 4.677614 21.416070 ( 0.0000, 0.0000, 0.0000) 25 O 5.152632 4.676071 21.412292 ( 0.0000, 0.0000, 0.0000) 26 O -0.011462 2.979263 25.906929 ( 0.0000, 0.0000, 0.0000) 27 O 4.409208 4.698530 24.694293 ( 0.0000, 0.0000, 0.0000) 28 O 1.980357 4.701684 24.696395 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197618 6.217241 20.148514 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.017625 6.262308 23.297373 ( 0.0000, 0.0000, 0.0000) 38 O 3.196964 6.225067 22.670693 ( 0.0000, 0.0000, 0.0000) 39 O 1.251524 7.790107 21.400561 ( 0.0000, 0.0000, 0.0000) 40 O 5.141878 7.791935 21.395289 ( 0.0000, 0.0000, 0.0000) 41 O -0.001817 6.227726 25.733554 ( 0.0000, 0.0000, 0.0000) 42 O 4.401139 7.749964 24.749606 ( 0.0000, 0.0000, 0.0000) 43 O 1.991577 7.745200 24.747296 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000420 0.008301 21.456432 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197575 1.578952 21.384796 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196419 -0.031152 24.482360 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001993 1.542038 24.871589 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000442 3.124852 21.473398 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197556 4.707450 21.442143 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000379 6.235836 21.449627 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197052 7.742018 21.420696 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195848 6.154975 25.085495 ( 0.0000, 0.0000, 0.0000) 68 O 3.197917 6.162789 26.757168 ( 0.0000, 0.0000, 0.0000) 69 O 1.972264 1.501874 24.725722 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.000154 7.725541 24.605471 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002851 4.756565 24.595649 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.194164 3.126820 24.506066 ( 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 17:45:04 -2.71 +inf -515.169867 3 1 +4.9893 iter: 2 17:45:57 -1.94 -1.93 -540.265437 3 1 +2.7027 iter: 3 17:46:50 -2.27 -1.42 -513.693348 4 1 +3.1426 iter: 4 17:47:43 -2.76 -2.30 -513.323401 3 1 +3.6252 iter: 5 17:48:36 -2.99 -2.79 -513.288802 3 1 +3.9013 iter: 6 17:49:29 -4.08 -2.93 -513.275743 3 1 +3.8741 iter: 7 17:50:22 -4.18 -3.27 -513.274922 3 1 +3.9390 iter: 8 17:51:15 -4.53 -3.36 -513.276563 2 1 +3.9629 iter: 9 17:52:08 -4.65 -3.44 -513.277064 2 1 +3.9665 iter: 10 17:53:01 -5.31 -3.62 -513.277190 2 1 +3.9692 iter: 11 17:53:54 -5.42 -3.63 -513.277246 2 1 +3.9578 iter: 12 17:54:47 -5.71 -3.68 -513.277378 2 1 +3.9532 iter: 13 17:55:40 -5.75 -3.72 -513.277920 2 1 +3.9391 iter: 14 17:56:33 -5.51 -3.77 -513.279232 2 1 +3.9422 iter: 15 17:57:27 -5.91 -3.61 -513.277942 2 1 +3.9345 iter: 16 17:58:19 -5.94 -3.89 -513.277967 2 1 +3.9279 iter: 17 17:59:12 -5.92 -4.02 -513.278110 2 1 +3.9192 iter: 18 18:00:05 -5.81 -4.09 -513.278879 2 1 +3.8953 iter: 19 18:00:59 -6.24 -4.01 -513.278478 2 1 +3.9008 Converged after 19 iterations. Dipole moment: (-57.204133, -49.932474, -0.263364) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.913220) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003475) 1 O ( 0.000000, 0.000000, 0.029660) 2 O ( 0.000000, 0.000000, -0.019647) 3 O ( 0.000000, 0.000000, -0.019665) 4 O ( 0.000000, 0.000000, -0.007042) 5 O ( 0.000000, 0.000000, 0.008128) 6 O ( 0.000000, 0.000000, -0.003733) 7 O ( 0.000000, 0.000000, -0.003765) 8 O ( 0.000000, 0.000000, -0.017724) 9 O ( 0.000000, 0.000000, -0.011862) 10 O ( 0.000000, 0.000000, 0.000571) 11 O ( 0.000000, 0.000000, 0.000473) 12 O ( 0.000000, 0.000000, 0.179601) 13 O ( 0.000000, 0.000000, -0.003000) 14 O ( 0.000000, 0.000000, -0.009838) 15 O ( 0.000000, 0.000000, 0.026364) 16 O ( 0.000000, 0.000000, -0.021207) 17 O ( 0.000000, 0.000000, -0.021318) 18 O ( 0.000000, 0.000000, 0.000009) 19 O ( 0.000000, 0.000000, 0.006453) 20 O ( 0.000000, 0.000000, -0.003011) 21 O ( 0.000000, 0.000000, -0.002977) 22 O ( 0.000000, 0.000000, 0.000172) 23 O ( 0.000000, 0.000000, 0.060292) 24 O ( 0.000000, 0.000000, -0.001663) 25 O ( 0.000000, 0.000000, -0.001516) 26 O ( 0.000000, 0.000000, 0.118609) 27 O ( 0.000000, 0.000000, 0.042408) 28 O ( 0.000000, 0.000000, 0.043012) 29 O ( 0.000000, 0.000000, -0.012992) 30 O ( 0.000000, 0.000000, 0.028015) 31 O ( 0.000000, 0.000000, -0.021874) 32 O ( 0.000000, 0.000000, -0.021978) 33 O ( 0.000000, 0.000000, -0.009613) 34 O ( 0.000000, 0.000000, 0.006117) 35 O ( 0.000000, 0.000000, -0.002314) 36 O ( 0.000000, 0.000000, -0.002425) 37 O ( 0.000000, 0.000000, 0.057949) 38 O ( 0.000000, 0.000000, -0.014365) 39 O ( 0.000000, 0.000000, -0.000694) 40 O ( 0.000000, 0.000000, -0.000506) 41 O ( 0.000000, 0.000000, -0.008436) 42 O ( 0.000000, 0.000000, -0.022677) 43 O ( 0.000000, 0.000000, -0.021999) 44 O ( 0.000000, 0.000000, 0.171146) 45 O ( 0.000000, 0.000000, 0.162750) 46 O ( 0.000000, 0.000000, 0.162873) 47 Ru ( 0.000000, 0.000000, -0.287850) 48 Ru ( 0.000000, 0.000000, 0.687482) 49 Ru ( 0.000000, 0.000000, -0.182908) 50 Ru ( 0.000000, 0.000000, 0.107409) 51 Ru ( 0.000000, 0.000000, -0.180926) 52 Ru ( 0.000000, 0.000000, 0.175932) 53 Ru ( 0.000000, 0.000000, -0.667518) 54 Ru ( 0.000000, 0.000000, 0.569733) 55 Ru ( 0.000000, 0.000000, -0.290113) 56 Ru ( 0.000000, 0.000000, 0.621440) 57 Ru ( 0.000000, 0.000000, -0.114638) 58 Ru ( 0.000000, 0.000000, 0.064177) 59 Ru ( 0.000000, 0.000000, -0.104531) 60 Ru ( 0.000000, 0.000000, -0.223859) 61 Ru ( 0.000000, 0.000000, -0.321200) 62 Ru ( 0.000000, 0.000000, 0.693404) 63 Ru ( 0.000000, 0.000000, -0.105661) 64 Ru ( 0.000000, 0.000000, 0.071590) 65 Ru ( 0.000000, 0.000000, -0.088664) 66 Ru ( 0.000000, 0.000000, 0.162323) 67 Ru ( 0.000000, 0.000000, 0.029343) 68 O ( 0.000000, 0.000000, -0.022311) 69 O ( 0.000000, 0.000000, -0.002244) 70 Ni ( 0.000000, 0.000000, 0.452240) 71 Ni ( 0.000000, 0.000000, 0.558352) 72 Ni ( 0.000000, 0.000000, 1.157218) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.950623 Potential: -540.725872 External: +0.000000 XC: -385.070792 Entropy (-ST): -0.358321 Local: +23.746723 -------------------------- Free energy: -513.457638 Extrapolated: -513.278478 Dipole-layer corrected work functions: 5.624838, 6.423862 eV Spin contamination: 3.273517 electrons Fermi level: -6.02435 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17628 0.31810 -6.02264 0.16381 0 338 -6.13673 0.30148 -5.94628 0.05782 0 339 -6.10375 0.27678 -5.93608 0.04871 0 340 -6.08871 0.26122 -5.87341 0.01553 1 337 -6.14739 0.30712 -5.95178 0.06326 1 338 -6.12834 0.29631 -5.92714 0.04173 1 339 -6.07509 0.24465 -5.90868 0.03000 1 340 -6.00128 0.12888 -5.86840 0.01411 No gap Forces in eV/Ang: 0 O 0.00016 0.01402 -0.35765 1 O 0.00091 0.01916 0.30589 2 O -0.48627 -0.00285 -0.67427 3 O 0.48716 -0.00302 -0.67353 4 O 0.00536 0.04177 -0.01807 5 O 0.00373 0.10322 0.56446 6 O -0.01568 0.00735 -0.07484 7 O 0.01450 0.00775 -0.07825 8 O 0.00108 0.07165 0.00660 9 O 0.01264 -0.02681 -0.02177 10 O -0.00187 0.01798 0.01520 11 O -0.00093 0.01582 0.02231 12 O -0.00538 -0.00007 -0.00863 13 O -0.00141 -0.00364 0.04296 14 O 0.00049 -0.00247 -0.34986 15 O 0.00081 0.04929 0.29409 16 O -0.47761 0.00189 -0.67859 17 O 0.47762 0.00206 -0.67886 18 O 0.00531 0.00400 0.00711 19 O 0.00129 -0.00179 0.62120 20 O -0.00848 0.00389 -0.08335 21 O 0.00822 0.00564 -0.08343 22 O -0.00660 -0.07099 -0.00878 23 O -0.00230 0.00947 0.04845 24 O 0.00304 -0.01945 -0.00432 25 O -0.00537 -0.02466 0.00156 26 O 0.01914 -0.02985 -0.05677 27 O 0.02207 0.02141 0.09599 28 O -0.04034 0.00337 0.07638 29 O 0.00115 0.01389 -0.33735 30 O 0.00020 -0.03992 0.34723 31 O -0.49795 -0.00179 -0.68275 32 O 0.49734 -0.00177 -0.68286 33 O -0.00310 -0.00537 -0.04236 34 O 0.00008 0.05008 0.53224 35 O 0.02151 0.02113 -0.09253 36 O -0.02218 0.01920 -0.09237 37 O -0.01040 -0.00875 -0.01957 38 O 0.00258 0.01563 -0.04682 39 O 0.01153 -0.02410 -0.03019 40 O -0.01068 -0.02241 -0.01333 41 O -0.00528 0.06922 0.07675 42 O -0.04419 -0.06571 0.01854 43 O 0.06606 -0.04569 -0.00065 44 O -0.00001 -0.00355 1.58700 45 O -0.00017 -0.00932 1.65829 46 O 0.00009 0.00442 1.65297 47 Ru -0.00011 -0.00066 1.69737 48 Ru -0.00100 -0.03553 -2.50360 49 Ru -0.00337 -0.05295 0.26733 50 Ru 0.00067 0.00704 -0.23420 51 Ru -0.00538 -0.00312 -0.01098 52 Ru -0.00780 0.01245 -0.01395 53 Ru -0.01355 0.01455 0.01073 54 Ru 0.00213 0.02065 0.07802 55 Ru -0.00015 -0.00345 1.67636 56 Ru 0.00002 0.00263 -2.49695 57 Ru -0.00267 -0.00294 0.22824 58 Ru -0.00182 -0.05936 -0.28053 59 Ru 0.00442 -0.02074 0.02276 60 Ru 0.00766 -0.00003 -0.03601 61 Ru -0.00043 0.00896 1.66876 62 Ru 0.00030 0.02669 -2.51408 63 Ru 0.00123 0.04323 0.08265 64 Ru -0.00157 0.02086 -0.32005 65 Ru 0.00282 -0.01173 -0.00174 66 Ru 0.00100 -0.04285 0.01119 67 Ru 0.00296 -0.01944 0.03894 68 O 0.00037 0.06114 0.07357 69 O 0.00042 -0.01677 0.05349 70 Ni -0.01503 -0.06024 0.00157 71 Ni 0.00069 0.04283 0.00793 72 Ni 0.00875 -0.03075 -0.02515 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195896 0.011225 20.142597 ( 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 -0.001215 -0.001816 23.385595 ( 0.0000, 0.0000, 0.0000) 9 O 3.196689 0.005624 22.622386 ( 0.0000, 0.0000, 0.0000) 10 O 1.233562 1.571889 21.422551 ( 0.0000, 0.0000, 0.0000) 11 O 5.162980 1.570734 21.419545 ( 0.0000, 0.0000, 0.0000) 12 O -0.002504 0.061692 25.913149 ( 0.0000, 0.0000, 0.0000) 13 O 4.422019 1.481054 24.733404 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196100 3.139935 20.152180 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000091 3.151075 23.392862 ( 0.0000, 0.0000, 0.0000) 23 O 3.198274 3.128307 22.576644 ( 0.0000, 0.0000, 0.0000) 24 O 1.242126 4.676672 21.412369 ( 0.0000, 0.0000, 0.0000) 25 O 5.151404 4.675189 21.408752 ( 0.0000, 0.0000, 0.0000) 26 O -0.003960 2.957361 25.923166 ( 0.0000, 0.0000, 0.0000) 27 O 4.414118 4.711310 24.715463 ( 0.0000, 0.0000, 0.0000) 28 O 1.972886 4.716787 24.722429 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197990 6.217620 20.149983 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.015107 6.270498 23.283739 ( 0.0000, 0.0000, 0.0000) 38 O 3.196759 6.223978 22.660358 ( 0.0000, 0.0000, 0.0000) 39 O 1.253934 7.789649 21.389703 ( 0.0000, 0.0000, 0.0000) 40 O 5.141096 7.792600 21.385933 ( 0.0000, 0.0000, 0.0000) 41 O -0.003514 6.244453 25.747710 ( 0.0000, 0.0000, 0.0000) 42 O 4.399910 7.736285 24.744339 ( 0.0000, 0.0000, 0.0000) 43 O 1.999870 7.731389 24.739759 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000872 0.009411 21.454886 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197909 1.582458 21.380760 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197206 -0.041872 24.475570 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002858 1.536086 24.893939 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000432 3.125645 21.478777 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197068 4.704645 21.441895 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000883 6.234573 21.442780 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197740 7.741366 21.417983 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197662 6.158296 25.106166 ( 0.0000, 0.0000, 0.0000) 68 O 3.196157 6.169487 26.778852 ( 0.0000, 0.0000, 0.0000) 69 O 1.965809 1.481897 24.724639 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.001842 7.715300 24.605904 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003799 4.774910 24.602243 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.191728 3.120649 24.509467 ( 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 18:03:25 -1.64 +inf -515.301138 3 1 +4.8870 iter: 2 18:04:18 -1.79 -1.93 -541.600616 3 1 +2.5813 iter: 3 18:05:11 -2.17 -1.41 -513.858899 4 1 +3.1840 iter: 4 18:06:04 -2.63 -2.23 -513.396530 3 1 +3.7338 iter: 5 18:06:57 -2.84 -2.56 -513.275071 3 1 +4.1365 iter: 6 18:07:50 -3.76 -2.88 -513.276437 3 1 +4.1462 iter: 7 18:08:43 -3.89 -2.96 -513.272581 3 1 +4.2441 iter: 8 18:09:36 -4.26 -3.08 -513.273797 2 1 +4.2683 iter: 9 18:10:29 -4.34 -3.14 -513.276652 2 1 +4.2942 iter: 10 18:11:22 -4.75 -3.18 -513.275654 2 1 +4.2769 iter: 11 18:12:15 -5.09 -3.23 -513.275835 2 1 +4.2758 iter: 12 18:13:08 -4.83 -3.26 -513.274202 2 1 +4.2700 iter: 13 18:14:01 -4.66 -3.32 -513.275644 2 1 +4.2623 iter: 14 18:14:54 -4.78 -3.25 -513.280666 2 1 +4.2562 iter: 15 18:15:47 -4.51 -3.14 -513.274141 2 1 +4.2351 iter: 16 18:16:40 -5.16 -3.44 -513.273510 2 1 +4.2285 iter: 17 18:17:33 -5.14 -3.68 -513.273295 2 1 +4.2256 iter: 18 18:18:26 -5.37 -3.75 -513.273581 2 1 +4.2148 iter: 19 18:19:19 -5.83 -3.80 -513.273574 2 1 +4.2154 iter: 20 18:20:12 -6.00 -3.83 -513.274211 2 1 +4.2037 iter: 21 18:21:05 -6.11 -3.82 -513.273574 2 1 +4.2151 iter: 22 18:21:58 -6.13 -3.89 -513.273744 2 1 +4.2112 iter: 23 18:22:51 -5.22 -3.91 -513.272603 2 1 +4.2637 iter: 24 18:23:44 -6.03 -3.79 -513.273135 2 1 +4.2493 iter: 25 18:24:37 -6.25 -3.76 -513.273301 2 1 +4.2421 iter: 26 18:25:30 -6.42 -3.83 -513.273213 2 1 +4.2371 iter: 27 18:26:23 -6.19 -3.87 -513.273688 2 1 +4.2252 iter: 28 18:27:16 -6.30 -3.99 -513.273330 2 1 +4.2365 iter: 29 18:28:08 -5.68 -4.06 -513.275028 2 1 +4.1798 iter: 30 18:29:01 -5.12 -4.00 -513.272175 2 1 +4.2918 iter: 31 18:29:54 -5.27 -3.90 -513.271591 2 1 +4.3219 iter: 32 18:30:47 -6.32 -3.92 -513.272219 2 1 +4.2939 iter: 33 18:31:40 -6.24 -4.00 -513.271821 2 1 +4.3188 iter: 34 18:32:33 -6.04 -3.96 -513.271682 2 1 +4.3345 iter: 35 18:33:26 -6.26 -3.91 -513.272118 2 1 +4.3129 iter: 36 18:34:19 -5.63 -3.90 -513.273919 2 1 +4.3381 iter: 37 18:35:12 -5.54 -3.38 -513.272709 2 1 +4.2985 iter: 38 18:36:05 -5.39 -3.61 -513.273930 2 1 +4.2314 iter: 39 18:36:58 -5.16 -3.70 -513.272241 2 1 +4.3311 iter: 40 18:37:51 -5.71 -3.63 -513.272480 2 1 +4.2967 iter: 41 18:38:44 -5.78 -3.79 -513.273893 2 1 +4.3039 iter: 42 18:39:37 -5.53 -3.44 -513.272447 2 1 +4.2823 iter: 43 18:40:30 -5.54 -4.09 -513.272546 2 1 +4.2762 iter: 44 18:41:23 -5.82 -4.01 -513.273188 2 1 +4.2651 iter: 45 18:42:16 -5.48 -4.22 -513.271832 2 1 +4.2895 iter: 46 18:43:09 -5.95 -3.88 -513.272194 2 1 +4.2911 iter: 47 18:44:02 -6.12 -3.72 -513.271944 2 1 +4.2849 iter: 48 18:44:55 -6.13 -4.00 -513.272439 2 1 +4.2854 iter: 49 18:45:48 -6.18 -3.66 -513.271972 2 1 +4.2800 iter: 50 18:46:41 -6.86 -4.02 -513.271976 2 1 +4.2805 Converged after 50 iterations. Dipole moment: (-57.375319, -48.814213, -0.248155) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.289852) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002240) 1 O ( 0.000000, 0.000000, 0.031261) 2 O ( 0.000000, 0.000000, -0.018758) 3 O ( 0.000000, 0.000000, -0.018764) 4 O ( 0.000000, 0.000000, -0.008327) 5 O ( 0.000000, 0.000000, 0.006832) 6 O ( 0.000000, 0.000000, -0.003702) 7 O ( 0.000000, 0.000000, -0.003710) 8 O ( 0.000000, 0.000000, -0.015336) 9 O ( 0.000000, 0.000000, -0.012544) 10 O ( 0.000000, 0.000000, -0.000419) 11 O ( 0.000000, 0.000000, -0.000619) 12 O ( 0.000000, 0.000000, 0.175920) 13 O ( 0.000000, 0.000000, -0.002880) 14 O ( 0.000000, 0.000000, -0.008801) 15 O ( 0.000000, 0.000000, 0.027077) 16 O ( 0.000000, 0.000000, -0.019782) 17 O ( 0.000000, 0.000000, -0.019871) 18 O ( 0.000000, 0.000000, 0.000101) 19 O ( 0.000000, 0.000000, 0.005481) 20 O ( 0.000000, 0.000000, -0.002959) 21 O ( 0.000000, 0.000000, -0.002988) 22 O ( 0.000000, 0.000000, 0.003649) 23 O ( 0.000000, 0.000000, 0.064401) 24 O ( 0.000000, 0.000000, -0.003050) 25 O ( 0.000000, 0.000000, -0.002977) 26 O ( 0.000000, 0.000000, 0.100266) 27 O ( 0.000000, 0.000000, 0.048231) 28 O ( 0.000000, 0.000000, 0.049321) 29 O ( 0.000000, 0.000000, -0.010673) 30 O ( 0.000000, 0.000000, 0.028589) 31 O ( 0.000000, 0.000000, -0.020650) 32 O ( 0.000000, 0.000000, -0.020737) 33 O ( 0.000000, 0.000000, -0.009455) 34 O ( 0.000000, 0.000000, 0.005829) 35 O ( 0.000000, 0.000000, -0.002402) 36 O ( 0.000000, 0.000000, -0.002441) 37 O ( 0.000000, 0.000000, 0.075287) 38 O ( 0.000000, 0.000000, -0.013891) 39 O ( 0.000000, 0.000000, -0.001641) 40 O ( 0.000000, 0.000000, -0.001425) 41 O ( 0.000000, 0.000000, 0.106569) 42 O ( 0.000000, 0.000000, -0.020240) 43 O ( 0.000000, 0.000000, -0.020252) 44 O ( 0.000000, 0.000000, 0.170428) 45 O ( 0.000000, 0.000000, 0.160661) 46 O ( 0.000000, 0.000000, 0.161289) 47 Ru ( 0.000000, 0.000000, -0.276606) 48 Ru ( 0.000000, 0.000000, 0.688629) 49 Ru ( 0.000000, 0.000000, -0.188058) 50 Ru ( 0.000000, 0.000000, 0.110385) 51 Ru ( 0.000000, 0.000000, -0.195668) 52 Ru ( 0.000000, 0.000000, 0.200597) 53 Ru ( 0.000000, 0.000000, -0.682662) 54 Ru ( 0.000000, 0.000000, 0.511351) 55 Ru ( 0.000000, 0.000000, -0.274260) 56 Ru ( 0.000000, 0.000000, 0.610311) 57 Ru ( 0.000000, 0.000000, -0.118689) 58 Ru ( 0.000000, 0.000000, 0.070552) 59 Ru ( 0.000000, 0.000000, -0.120514) 60 Ru ( 0.000000, 0.000000, -0.236473) 61 Ru ( 0.000000, 0.000000, -0.294158) 62 Ru ( 0.000000, 0.000000, 0.689215) 63 Ru ( 0.000000, 0.000000, -0.105741) 64 Ru ( 0.000000, 0.000000, 0.070630) 65 Ru ( 0.000000, 0.000000, -0.113186) 66 Ru ( 0.000000, 0.000000, 0.182256) 67 Ru ( 0.000000, 0.000000, 0.019518) 68 O ( 0.000000, 0.000000, -0.022936) 69 O ( 0.000000, 0.000000, -0.002252) 70 Ni ( 0.000000, 0.000000, 0.545872) 71 Ni ( 0.000000, 0.000000, 0.664376) 72 Ni ( 0.000000, 0.000000, 1.218036) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.898179 Potential: -543.191341 External: +0.000000 XC: -385.512879 Entropy (-ST): -0.359980 Local: +23.714054 -------------------------- Free energy: -513.451965 Extrapolated: -513.271976 Dipole-layer corrected work functions: 5.630704, 6.383584 eV Spin contamination: 3.288592 electrons Fermi level: -6.00714 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17277 0.32162 -5.99694 0.14971 0 338 -6.12682 0.30544 -5.92884 0.05759 0 339 -6.11345 0.29780 -5.91493 0.04552 0 340 -6.07592 0.26609 -5.85538 0.01529 1 337 -6.13460 0.30917 -5.92773 0.05654 1 338 -6.11378 0.29802 -5.89654 0.03289 1 339 -6.07266 0.26253 -5.88491 0.02661 1 340 -5.99703 0.14986 -5.85183 0.01428 No gap Forces in eV/Ang: 0 O -0.00032 0.01479 -0.36137 1 O 0.00125 0.01736 0.30684 2 O -0.48101 -0.00454 -0.68723 3 O 0.48198 -0.00476 -0.68658 4 O 0.00807 0.06418 -0.00135 5 O 0.00688 0.11816 0.55611 6 O -0.01006 0.00949 -0.08077 7 O 0.00897 0.00968 -0.08440 8 O 0.00307 0.07041 0.02441 9 O 0.01000 -0.04710 0.00707 10 O 0.03413 -0.03157 0.03519 11 O -0.04479 -0.02394 0.04540 12 O 0.00246 -0.07787 0.00225 13 O -0.02653 0.07127 0.07020 14 O 0.00061 -0.00605 -0.35451 15 O 0.00119 0.05290 0.29761 16 O -0.47013 0.00218 -0.69120 17 O 0.47001 0.00244 -0.69140 18 O 0.01100 -0.06675 0.00954 19 O 0.00205 -0.00219 0.63394 20 O -0.00604 0.00728 -0.08946 21 O 0.00574 0.00923 -0.08911 22 O -0.01135 -0.11963 0.01822 23 O -0.00890 0.02791 -0.02530 24 O 0.00876 -0.00914 0.01299 25 O -0.00349 -0.00687 0.02245 26 O 0.00200 0.06485 0.08748 27 O 0.00324 -0.07422 0.03715 28 O 0.03761 -0.10648 -0.00326 29 O 0.00103 0.01367 -0.34602 30 O -0.00022 -0.04175 0.34996 31 O -0.49277 -0.00004 -0.69524 32 O 0.49222 -0.00007 -0.69525 33 O -0.00782 -0.03975 -0.05115 34 O -0.00083 0.02531 0.47953 35 O 0.01877 0.01837 -0.09324 36 O -0.01952 0.01628 -0.09317 37 O 0.01951 -0.06463 0.00878 38 O 0.00845 0.02136 0.00069 39 O -0.01906 -0.01286 0.04406 40 O 0.02105 -0.02284 0.05948 41 O 0.01513 -0.01135 -0.02791 42 O -0.00605 0.03060 0.03478 43 O -0.05696 0.07210 0.04254 44 O -0.00004 -0.00249 1.58135 45 O -0.00020 -0.01076 1.65949 46 O 0.00013 0.00439 1.65642 47 Ru -0.00012 -0.00034 1.67639 48 Ru -0.00119 -0.04291 -2.51465 49 Ru -0.00479 -0.05894 0.25668 50 Ru -0.00001 0.01883 -0.22674 51 Ru -0.01323 -0.04820 -0.00622 52 Ru -0.00445 -0.03143 0.03266 53 Ru 0.00208 -0.00519 0.01715 54 Ru 0.00615 -0.16147 -0.07239 55 Ru 0.00010 -0.00312 1.65988 56 Ru 0.00019 0.00502 -2.50257 57 Ru -0.00473 0.00626 0.21212 58 Ru -0.00159 -0.08017 -0.28604 59 Ru 0.00628 -0.00320 -0.01708 60 Ru 0.00518 0.05701 -0.06118 61 Ru -0.00034 0.00742 1.65106 62 Ru 0.00044 0.03071 -2.52237 63 Ru 0.00175 0.05117 0.09538 64 Ru -0.00081 0.03468 -0.33051 65 Ru 0.01103 0.09115 -0.03099 66 Ru -0.00307 -0.05345 -0.03220 67 Ru -0.01664 -0.02916 0.11208 68 O 0.00639 0.08566 0.06666 69 O 0.03568 0.05142 0.11446 70 Ni -0.02280 0.08738 -0.02474 71 Ni 0.01371 0.05077 0.08876 72 Ni 0.01105 0.03534 -0.00643 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196242 0.012636 20.143524 ( 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 -0.000955 0.001893 23.385747 ( 0.0000, 0.0000, 0.0000) 9 O 3.196503 0.003935 22.623948 ( 0.0000, 0.0000, 0.0000) 10 O 1.234112 1.570364 21.423559 ( 0.0000, 0.0000, 0.0000) 11 O 5.161713 1.569862 21.421006 ( 0.0000, 0.0000, 0.0000) 12 O -0.000601 0.061011 25.907935 ( 0.0000, 0.0000, 0.0000) 13 O 4.420138 1.487979 24.733672 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196501 3.137387 20.153404 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000563 3.145468 23.392432 ( 0.0000, 0.0000, 0.0000) 23 O 3.197996 3.130072 22.573858 ( 0.0000, 0.0000, 0.0000) 24 O 1.242010 4.676399 21.413492 ( 0.0000, 0.0000, 0.0000) 25 O 5.151977 4.675136 21.410062 ( 0.0000, 0.0000, 0.0000) 26 O -0.005910 2.964458 25.918130 ( 0.0000, 0.0000, 0.0000) 27 O 4.412787 4.706413 24.710242 ( 0.0000, 0.0000, 0.0000) 28 O 1.975446 4.710629 24.715034 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197769 6.216415 20.148464 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.016081 6.266829 23.288039 ( 0.0000, 0.0000, 0.0000) 38 O 3.196999 6.224832 22.663576 ( 0.0000, 0.0000, 0.0000) 39 O 1.253025 7.789751 21.393218 ( 0.0000, 0.0000, 0.0000) 40 O 5.141374 7.792087 21.389261 ( 0.0000, 0.0000, 0.0000) 41 O -0.002969 6.240242 25.744067 ( 0.0000, 0.0000, 0.0000) 42 O 4.399414 7.740030 24.746875 ( 0.0000, 0.0000, 0.0000) 43 O 1.996987 7.735640 24.742526 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000251 0.009155 21.454708 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197726 1.581562 21.382091 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196830 -0.038765 24.478300 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002552 1.536567 24.888002 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000309 3.125318 21.477836 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197400 4.706197 21.441137 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000520 6.235508 21.444831 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197379 7.740967 21.418047 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196994 6.157123 25.101509 ( 0.0000, 0.0000, 0.0000) 68 O 3.196828 6.169397 26.773823 ( 0.0000, 0.0000, 0.0000) 69 O 1.968859 1.488955 24.726846 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.001123 7.718394 24.606225 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003397 4.770209 24.599980 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.192535 3.122902 24.507989 ( 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 18:49:07 -2.60 +inf -514.760629 3 1 +5.2616 iter: 2 18:50:00 -2.05 -1.98 -533.990409 4 1 +2.7414 iter: 3 18:50:53 -2.36 -1.48 -513.525607 4 1 +3.7300 iter: 4 18:51:46 -2.87 -2.42 -513.306205 3 1 +4.0528 iter: 5 18:52:39 -3.14 -2.92 -513.300894 3 1 +4.1635 iter: 6 18:53:32 -4.26 -2.95 -513.287414 3 1 +4.1043 iter: 7 18:54:24 -4.27 -3.19 -513.282400 3 1 +4.1392 iter: 8 18:55:17 -4.76 -3.33 -513.282660 2 1 +4.1378 iter: 9 18:56:10 -4.70 -3.36 -513.283191 2 1 +4.1082 iter: 10 18:57:03 -5.27 -3.54 -513.283647 2 1 +4.1059 iter: 11 18:57:56 -5.34 -3.50 -513.283160 2 1 +4.0905 iter: 12 18:58:49 -5.24 -3.58 -513.282431 2 1 +4.0921 iter: 13 18:59:42 -5.22 -3.69 -513.282523 2 1 +4.0837 iter: 14 19:00:35 -5.63 -3.60 -513.283651 2 1 +4.1044 iter: 15 19:01:28 -5.36 -3.50 -513.281802 2 1 +4.0855 iter: 16 19:02:21 -5.53 -3.86 -513.281783 2 1 +4.0842 iter: 17 19:03:14 -5.66 -3.94 -513.282092 2 1 +4.0672 iter: 18 19:04:07 -6.20 -3.91 -513.281946 2 1 +4.0756 iter: 19 19:05:00 -6.65 -3.97 -513.281968 2 1 +4.0718 iter: 20 19:05:53 -6.69 -3.95 -513.281996 2 1 +4.0704 iter: 21 19:06:46 -6.29 -3.98 -513.282125 2 1 +4.0619 iter: 22 19:07:39 -5.61 -3.98 -513.282280 2 1 +4.0459 iter: 23 19:08:32 -5.50 -3.82 -513.282118 2 1 +4.0629 iter: 24 19:09:25 -6.16 -3.97 -513.282247 2 1 +4.0660 iter: 25 19:10:18 -6.65 -3.93 -513.282136 2 1 +4.0620 iter: 26 19:11:11 -6.69 -3.98 -513.282156 2 1 +4.0614 iter: 27 19:12:04 -6.25 -3.93 -513.282122 2 1 +4.0553 iter: 28 19:12:57 -6.34 -3.92 -513.282058 2 1 +4.0619 iter: 29 19:13:50 -7.24 -3.96 -513.282059 2 1 +4.0602 iter: 30 19:14:43 -6.77 -3.95 -513.282174 2 1 +4.0597 iter: 31 19:15:36 -6.94 -3.93 -513.282253 2 1 +4.0575 iter: 32 19:16:29 -6.21 -3.96 -513.282393 2 1 +4.0558 iter: 33 19:17:22 -6.18 -4.07 -513.282589 2 1 +4.0474 Converged after 33 iterations. Dipole moment: (-57.332607, -49.225352, -0.258680) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.058031) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003487) 1 O ( 0.000000, 0.000000, 0.030045) 2 O ( 0.000000, 0.000000, -0.021005) 3 O ( 0.000000, 0.000000, -0.021020) 4 O ( 0.000000, 0.000000, -0.007408) 5 O ( 0.000000, 0.000000, 0.007857) 6 O ( 0.000000, 0.000000, -0.003904) 7 O ( 0.000000, 0.000000, -0.003919) 8 O ( 0.000000, 0.000000, -0.017237) 9 O ( 0.000000, 0.000000, -0.012791) 10 O ( 0.000000, 0.000000, 0.000158) 11 O ( 0.000000, 0.000000, -0.000020) 12 O ( 0.000000, 0.000000, 0.178935) 13 O ( 0.000000, 0.000000, -0.002490) 14 O ( 0.000000, 0.000000, -0.010025) 15 O ( 0.000000, 0.000000, 0.026290) 16 O ( 0.000000, 0.000000, -0.022227) 17 O ( 0.000000, 0.000000, -0.022328) 18 O ( 0.000000, 0.000000, 0.000608) 19 O ( 0.000000, 0.000000, 0.006324) 20 O ( 0.000000, 0.000000, -0.003265) 21 O ( 0.000000, 0.000000, -0.003249) 22 O ( 0.000000, 0.000000, 0.001967) 23 O ( 0.000000, 0.000000, 0.064193) 24 O ( 0.000000, 0.000000, -0.002350) 25 O ( 0.000000, 0.000000, -0.002295) 26 O ( 0.000000, 0.000000, 0.113275) 27 O ( 0.000000, 0.000000, 0.046102) 28 O ( 0.000000, 0.000000, 0.046886) 29 O ( 0.000000, 0.000000, -0.012544) 30 O ( 0.000000, 0.000000, 0.027875) 31 O ( 0.000000, 0.000000, -0.022962) 32 O ( 0.000000, 0.000000, -0.023061) 33 O ( 0.000000, 0.000000, -0.009096) 34 O ( 0.000000, 0.000000, 0.006439) 35 O ( 0.000000, 0.000000, -0.002596) 36 O ( 0.000000, 0.000000, -0.002650) 37 O ( 0.000000, 0.000000, 0.068767) 38 O ( 0.000000, 0.000000, -0.013619) 39 O ( 0.000000, 0.000000, -0.001034) 40 O ( 0.000000, 0.000000, -0.000842) 41 O ( 0.000000, 0.000000, 0.032993) 42 O ( 0.000000, 0.000000, -0.021543) 43 O ( 0.000000, 0.000000, -0.021414) 44 O ( 0.000000, 0.000000, 0.171754) 45 O ( 0.000000, 0.000000, 0.162748) 46 O ( 0.000000, 0.000000, 0.163075) 47 Ru ( 0.000000, 0.000000, -0.304477) 48 Ru ( 0.000000, 0.000000, 0.694077) 49 Ru ( 0.000000, 0.000000, -0.189142) 50 Ru ( 0.000000, 0.000000, 0.110549) 51 Ru ( 0.000000, 0.000000, -0.189146) 52 Ru ( 0.000000, 0.000000, 0.193166) 53 Ru ( 0.000000, 0.000000, -0.682925) 54 Ru ( 0.000000, 0.000000, 0.554474) 55 Ru ( 0.000000, 0.000000, -0.306203) 56 Ru ( 0.000000, 0.000000, 0.623094) 57 Ru ( 0.000000, 0.000000, -0.120682) 58 Ru ( 0.000000, 0.000000, 0.069603) 59 Ru ( 0.000000, 0.000000, -0.112129) 60 Ru ( 0.000000, 0.000000, -0.221317) 61 Ru ( 0.000000, 0.000000, -0.330316) 62 Ru ( 0.000000, 0.000000, 0.696726) 63 Ru ( 0.000000, 0.000000, -0.109647) 64 Ru ( 0.000000, 0.000000, 0.073053) 65 Ru ( 0.000000, 0.000000, -0.107295) 66 Ru ( 0.000000, 0.000000, 0.177117) 67 Ru ( 0.000000, 0.000000, 0.025920) 68 O ( 0.000000, 0.000000, -0.022209) 69 O ( 0.000000, 0.000000, -0.002007) 70 Ni ( 0.000000, 0.000000, 0.498573) 71 Ni ( 0.000000, 0.000000, 0.618299) 72 Ni ( 0.000000, 0.000000, 1.196278) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.204200 Potential: -541.706746 External: +0.000000 XC: -385.319579 Entropy (-ST): -0.356465 Local: +23.717767 -------------------------- Free energy: -513.460822 Extrapolated: -513.282589 Dipole-layer corrected work functions: 5.621961, 6.406773 eV Spin contamination: 3.381866 electrons Fermi level: -6.01437 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17176 0.31961 -6.01846 0.17349 0 338 -6.12980 0.30320 -5.93671 0.05821 0 339 -6.10660 0.28784 -5.92237 0.04568 0 340 -6.08224 0.26512 -5.86575 0.01623 1 337 -6.13813 0.30746 -5.93867 0.06011 1 338 -6.11988 0.29730 -5.90695 0.03483 1 339 -6.07213 0.25349 -5.88957 0.02538 1 340 -5.99755 0.13890 -5.86125 0.01490 No gap Forces in eV/Ang: 0 O -0.00008 0.01467 -0.35102 1 O 0.00097 0.01795 0.30126 2 O -0.47662 -0.00413 -0.67523 3 O 0.47753 -0.00433 -0.67459 4 O 0.00517 0.04024 -0.00068 5 O 0.00470 0.11228 0.55871 6 O -0.01009 0.00976 -0.07496 7 O 0.00907 0.01011 -0.07808 8 O -0.00028 0.06165 0.02740 9 O 0.00973 -0.02224 0.02625 10 O 0.01289 -0.00740 0.02632 11 O -0.02075 -0.00572 0.03643 12 O 0.00428 -0.04512 0.00630 13 O -0.02657 0.03744 0.04466 14 O 0.00053 -0.00427 -0.34406 15 O 0.00089 0.05047 0.29347 16 O -0.46650 0.00210 -0.67948 17 O 0.46643 0.00232 -0.67966 18 O 0.00742 -0.02294 0.00051 19 O 0.00191 -0.00259 0.63708 20 O -0.00532 0.00484 -0.08167 21 O 0.00502 0.00649 -0.08150 22 O -0.00781 -0.09089 0.01642 23 O -0.00544 0.03015 0.01775 24 O 0.00598 -0.00451 0.01043 25 O 0.00167 -0.00921 0.01763 26 O -0.00574 0.04036 0.03316 27 O 0.00793 -0.04961 0.04774 28 O 0.01996 -0.05985 0.00950 29 O 0.00113 0.01368 -0.33319 30 O 0.00006 -0.03991 0.34530 31 O -0.48686 -0.00062 -0.68383 32 O 0.48631 -0.00063 -0.68389 33 O -0.00484 -0.01341 -0.05305 34 O -0.00002 0.03693 0.50345 35 O 0.02153 0.01958 -0.08566 36 O -0.02209 0.01770 -0.08548 37 O 0.00664 -0.03389 0.03771 38 O 0.00466 0.00075 -0.02299 39 O -0.00485 -0.00347 0.01573 40 O 0.00690 -0.01086 0.03283 41 O 0.00858 0.01307 -0.00833 42 O 0.01601 0.00507 0.03047 43 O -0.04506 0.04481 0.03926 44 O -0.00001 -0.00317 1.58464 45 O -0.00021 -0.01062 1.65815 46 O 0.00009 0.00509 1.65422 47 Ru -0.00008 0.00079 1.68806 48 Ru -0.00099 -0.03849 -2.49693 49 Ru -0.00377 -0.05328 0.26414 50 Ru 0.00007 0.01738 -0.22235 51 Ru -0.00924 -0.02983 0.01556 52 Ru -0.00422 -0.02929 0.04378 53 Ru -0.00233 0.02517 -0.01248 54 Ru 0.00457 -0.05610 -0.01640 55 Ru 0.00000 -0.00323 1.67111 56 Ru 0.00012 0.00511 -2.48912 57 Ru -0.00349 0.00154 0.22732 58 Ru -0.00187 -0.07572 -0.27616 59 Ru 0.00096 -0.02046 0.01115 60 Ru 0.00479 0.02150 -0.01402 61 Ru -0.00038 0.00681 1.66265 62 Ru 0.00035 0.02644 -2.50872 63 Ru 0.00140 0.04572 0.08444 64 Ru -0.00123 0.02896 -0.32261 65 Ru 0.00444 0.02231 -0.00932 66 Ru 0.00243 -0.03676 -0.00430 67 Ru -0.01294 -0.04773 0.11429 68 O 0.00319 0.07259 0.06080 69 O 0.03023 0.02514 0.07680 70 Ni -0.02361 0.02393 -0.02082 71 Ni 0.00937 0.02461 0.06931 72 Ni 0.01331 0.01386 -0.00788 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196727 0.015202 20.144190 ( 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 -0.000633 0.006548 23.385987 ( 0.0000, 0.0000, 0.0000) 9 O 3.196615 0.001538 22.625671 ( 0.0000, 0.0000, 0.0000) 10 O 1.234602 1.569030 21.425031 ( 0.0000, 0.0000, 0.0000) 11 O 5.160418 1.569291 21.423166 ( 0.0000, 0.0000, 0.0000) 12 O 0.001028 0.059313 25.903320 ( 0.0000, 0.0000, 0.0000) 13 O 4.417728 1.494898 24.735108 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197038 3.134735 20.154671 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001476 3.138547 23.392725 ( 0.0000, 0.0000, 0.0000) 23 O 3.197618 3.132636 22.571692 ( 0.0000, 0.0000, 0.0000) 24 O 1.241833 4.675799 21.414466 ( 0.0000, 0.0000, 0.0000) 25 O 5.152792 4.674798 21.411444 ( 0.0000, 0.0000, 0.0000) 26 O -0.007443 2.970738 25.913769 ( 0.0000, 0.0000, 0.0000) 27 O 4.411916 4.701314 24.707590 ( 0.0000, 0.0000, 0.0000) 28 O 1.977947 4.704294 24.709633 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197493 6.214695 20.145754 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.017137 6.262940 23.292517 ( 0.0000, 0.0000, 0.0000) 38 O 3.197357 6.225634 22.665724 ( 0.0000, 0.0000, 0.0000) 39 O 1.252219 7.790087 21.396082 ( 0.0000, 0.0000, 0.0000) 40 O 5.141574 7.791611 21.392400 ( 0.0000, 0.0000, 0.0000) 41 O -0.002492 6.238015 25.741689 ( 0.0000, 0.0000, 0.0000) 42 O 4.398941 7.742561 24.750034 ( 0.0000, 0.0000, 0.0000) 43 O 1.993750 7.739412 24.745630 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000499 0.008977 21.454580 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197515 1.580479 21.384087 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196329 -0.035709 24.480231 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002254 1.536714 24.884253 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000217 3.124415 21.478369 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197872 4.707848 21.440526 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000130 6.235882 21.446759 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197063 7.740101 21.417719 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196221 6.155150 25.100527 ( 0.0000, 0.0000, 0.0000) 68 O 3.197483 6.171587 26.771590 ( 0.0000, 0.0000, 0.0000) 69 O 1.972573 1.495426 24.730538 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.000147 7.720375 24.606795 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002931 4.766893 24.598333 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.193385 3.125137 24.506358 ( 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 19:19:48 -2.11 +inf -540.021270 4 1 +1.2958 iter: 2 19:20:41 -0.81 -1.40 -780.892250 37 1 +0.5665 iter: 3 19:21:34 -1.29 -0.98 -521.061867 35 1 +0.7976 iter: 4 19:22:27 -1.72 -1.68 -513.991331 4 1 +1.0066 iter: 5 19:23:20 -1.87 -2.16 -513.814784 3 1 +1.3922 iter: 6 19:24:13 -2.76 -2.14 -513.119018 3 1 +1.3576 iter: 7 19:25:06 -3.13 -2.65 -513.132873 3 1 +1.6821 iter: 8 19:25:59 -3.21 -2.68 -513.140734 2 1 +2.2669 iter: 9 19:26:52 -3.50 -2.73 -513.091194 2 1 +1.7727 iter: 10 19:27:45 -3.61 -2.83 -513.065897 2 1 +1.4150 iter: 11 19:28:38 -3.76 -2.88 -513.081220 2 1 +1.2403 iter: 12 19:29:31 -3.85 -2.88 -513.155480 2 1 +1.2422 iter: 13 19:30:24 -3.98 -2.63 -513.081933 3 1 +1.4197 iter: 14 19:31:17 -4.19 -2.99 -513.098592 2 1 +1.6493 iter: 15 19:32:10 -4.38 -3.00 -513.103344 2 1 +1.8884 iter: 16 19:33:03 -4.67 -3.11 -513.092488 2 1 +1.7323 iter: 17 19:33:56 -4.42 -3.20 -513.116784 2 1 +2.1126 iter: 18 19:34:49 -4.65 -3.09 -513.108667 2 1 +2.1558 iter: 19 19:35:42 -4.73 -3.35 -513.116351 2 1 +2.3277 iter: 20 19:36:35 -4.49 -3.32 -513.097904 2 1 +1.7967 iter: 21 19:37:28 -4.73 -3.43 -513.098612 2 1 +1.7159 iter: 22 19:38:22 -4.86 -3.45 -513.105869 2 1 +1.8061 iter: 23 19:39:16 -5.53 -3.49 -513.105842 2 1 +1.8649 iter: 24 19:40:09 -5.16 -3.53 -513.114284 2 1 +1.8994 iter: 25 19:41:02 -5.29 -3.33 -513.112292 2 1 +2.0040 iter: 26 19:41:55 -4.99 -3.52 -513.118074 2 1 +1.9487 iter: 27 19:42:48 -5.17 -3.56 -513.120258 2 1 +2.1301 iter: 28 19:43:41 -5.02 -3.59 -513.127568 2 1 +1.9735 iter: 29 19:44:34 -4.96 -3.27 -513.127685 2 1 +2.2606 iter: 30 19:45:27 -4.97 -3.66 -513.134822 2 1 +2.2454 iter: 31 19:46:20 -4.95 -3.55 -513.130319 2 1 +2.4605 iter: 32 19:47:13 -4.75 -3.64 -513.141750 2 1 +2.4580 iter: 33 19:48:06 -5.06 -3.51 -513.144521 2 1 +2.6496 iter: 34 19:48:59 -4.80 -3.41 -513.153470 2 1 +2.3999 iter: 35 19:49:52 -4.91 -3.35 -513.158185 2 1 +2.6556 iter: 36 19:50:45 -4.65 -3.31 -513.171609 2 1 +2.7806 iter: 37 19:51:38 -4.58 -3.20 -513.183307 3 1 +2.5817 iter: 38 19:52:31 -4.51 -2.86 -513.165036 3 1 +2.7940 iter: 39 19:53:24 -4.75 -3.39 -513.166778 2 1 +2.8305 iter: 40 19:54:17 -4.56 -3.39 -513.179017 3 1 +3.0265 iter: 41 19:55:10 -4.32 -3.31 -513.196881 2 1 +3.2206 iter: 42 19:56:03 -4.28 -3.09 -513.171131 3 1 +2.8745 iter: 43 19:56:57 -4.05 -3.27 -513.155357 2 1 +2.6961 iter: 44 19:57:50 -5.02 -3.57 -513.159203 2 1 +2.7626 iter: 45 19:58:43 -4.87 -3.57 -513.169253 2 1 +2.9090 iter: 46 19:59:36 -4.37 -3.43 -513.186285 3 1 +3.1173 iter: 47 20:00:29 -4.33 -3.19 -513.166775 2 1 +2.8880 iter: 48 20:01:22 -4.50 -3.40 -513.184721 3 1 +3.0695 iter: 49 20:02:15 -5.23 -3.16 -513.175606 3 1 +3.0070 iter: 50 20:03:08 -5.19 -3.31 -513.174340 2 1 +3.0493 iter: 51 20:04:01 -4.84 -3.51 -513.179843 3 1 +3.1977 iter: 52 20:04:54 -5.35 -3.43 -513.176491 2 1 +3.0959 iter: 53 20:05:47 -5.16 -3.56 -513.176954 3 1 +2.9575 iter: 54 20:06:40 -5.19 -3.45 -513.179080 2 1 +3.0179 iter: 55 20:07:33 -4.99 -3.63 -513.182763 2 1 +3.0164 iter: 56 20:08:26 -5.02 -3.50 -513.184785 2 1 +3.0381 iter: 57 20:09:19 -5.60 -3.57 -513.185597 2 1 +3.0489 iter: 58 20:10:12 -5.43 -3.49 -513.187900 2 1 +3.0311 iter: 59 20:11:05 -5.46 -3.47 -513.186486 2 1 +3.0604 iter: 60 20:11:58 -5.03 -3.49 -513.195877 2 1 +3.0437 iter: 61 20:12:51 -5.15 -3.11 -513.189250 3 1 +3.0488 iter: 62 20:13:44 -5.22 -3.54 -513.194247 2 1 +3.0331 iter: 63 20:14:37 -5.05 -3.41 -513.185849 2 1 +3.0954 iter: 64 20:15:30 -5.24 -3.64 -513.185466 2 1 +3.1401 iter: 65 20:16:23 -5.61 -3.68 -513.187662 2 1 +3.0921 iter: 66 20:17:16 -5.77 -3.63 -513.188201 2 1 +3.1302 iter: 67 20:18:09 -5.52 -3.65 -513.192396 2 1 +3.1471 iter: 68 20:19:02 -5.47 -3.42 -513.188445 2 1 +3.1486 iter: 69 20:19:55 -5.07 -3.49 -513.184849 2 1 +3.1871 iter: 70 20:20:48 -5.47 -3.65 -513.186476 2 1 +3.2330 iter: 71 20:21:42 -5.36 -3.61 -513.184051 2 1 +3.1099 iter: 72 20:22:35 -5.51 -3.61 -513.186592 2 1 +3.0986 iter: 73 20:23:28 -5.62 -3.37 -513.184798 2 1 +3.1375 iter: 74 20:24:21 -5.54 -3.75 -513.186958 2 1 +3.1750 iter: 75 20:25:14 -4.92 -3.69 -513.181643 2 1 +3.0513 iter: 76 20:26:07 -5.04 -3.77 -513.181892 2 1 +2.9756 iter: 77 20:27:00 -5.53 -3.73 -513.183576 2 1 +3.0273 iter: 78 20:27:53 -5.57 -3.78 -513.183936 2 1 +2.9240 iter: 79 20:28:46 -5.29 -3.62 -513.186056 2 1 +2.9900 iter: 80 20:29:39 -5.66 -3.68 -513.186902 2 1 +2.9021 iter: 81 20:30:32 -5.16 -3.69 -513.189435 2 1 +3.0871 iter: 82 20:31:25 -5.26 -3.43 -513.190614 2 1 +2.9055 iter: 83 20:32:18 -5.31 -3.63 -513.192604 2 1 +2.9753 iter: 84 20:33:11 -5.21 -3.52 -513.196497 2 1 +2.8669 iter: 85 20:34:04 -5.29 -3.37 -513.196760 2 1 +2.8862 iter: 86 20:34:57 -5.26 -3.53 -513.202958 2 1 +2.8204 iter: 87 20:35:50 -5.34 -3.37 -513.196497 2 1 +2.9794 iter: 88 20:36:43 -5.08 -3.42 -513.195407 2 1 +3.1136 iter: 89 20:37:36 -5.03 -3.59 -513.198085 2 1 +3.1091 iter: 90 20:38:29 -5.29 -3.40 -513.198358 2 1 +3.1145 iter: 91 20:39:22 -5.32 -3.50 -513.203554 2 1 +3.1225 iter: 92 20:40:15 -5.08 -3.41 -513.197400 2 1 +3.1159 iter: 93 20:41:08 -5.46 -3.48 -513.198424 2 1 +3.0817 iter: 94 20:42:01 -5.36 -3.56 -513.200259 2 1 +3.0243 iter: 95 20:42:54 -5.68 -3.51 -513.200219 2 1 +3.0234 iter: 96 20:43:47 -5.40 -3.55 -513.201873 2 1 +2.9786 iter: 97 20:44:40 -5.97 -3.55 -513.201351 2 1 +2.9758 iter: 98 20:45:33 -5.41 -3.60 -513.201942 2 1 +2.9563 iter: 99 20:46:26 -5.31 -3.64 -513.203730 2 1 +2.8780 iter: 100 20:47:19 -5.70 -3.69 -513.202957 2 1 +2.9177 iter: 101 20:48:12 -5.72 -3.54 -513.203862 2 1 +2.8672 iter: 102 20:49:05 -6.15 -3.67 -513.203890 2 1 +2.8734 iter: 103 20:49:58 -5.79 -3.63 -513.205622 2 1 +2.7952 iter: 104 20:50:52 -5.96 -3.72 -513.204681 2 1 +2.8322 iter: 105 20:51:45 -6.09 -3.60 -513.205080 2 1 +2.8114 iter: 106 20:52:38 -5.90 -3.67 -513.206551 2 1 +2.7875 iter: 107 20:53:31 -5.56 -3.59 -513.203197 2 1 +2.8739 iter: 108 20:54:24 -5.66 -3.77 -513.203142 2 1 +2.8748 iter: 109 20:55:17 -5.73 -3.79 -513.203658 2 1 +2.8614 iter: 110 20:56:10 -5.96 -3.78 -513.203263 2 1 +2.8628 iter: 111 20:57:03 -5.22 -3.82 -513.205233 2 1 +2.8395 iter: 112 20:57:56 -5.12 -3.67 -513.206662 2 1 +2.7926 iter: 113 20:58:49 -5.34 -3.60 -513.207701 2 1 +2.7428 iter: 114 20:59:42 -5.77 -3.56 -513.208509 2 1 +2.7651 iter: 115 21:00:35 -5.46 -3.35 -513.208924 3 1 +2.7409 iter: 116 21:01:28 -5.84 -3.46 -513.208239 2 1 +2.7543 iter: 117 21:02:21 -5.62 -3.48 -513.209490 2 1 +2.6960 iter: 118 21:03:14 -5.22 -3.57 -513.214418 2 1 +2.6026 iter: 119 21:04:07 -5.16 -3.22 -513.212238 3 1 +2.6201 iter: 120 21:05:00 -5.55 -3.50 -513.213135 2 1 +2.5539 iter: 121 21:05:53 -5.49 -3.64 -513.214017 2 1 +2.6072 iter: 122 21:06:46 -5.18 -3.43 -513.216605 2 1 +2.5132 iter: 123 21:07:39 -5.31 -3.46 -513.216287 2 1 +2.4713 iter: 124 21:08:32 -5.25 -3.36 -513.216016 2 1 +2.4648 iter: 125 21:09:25 -5.00 -3.63 -513.214966 2 1 +2.4396 iter: 126 21:10:18 -5.04 -3.72 -513.215097 2 1 +2.4010 iter: 127 21:11:11 -5.44 -3.73 -513.215351 2 1 +2.3839 iter: 128 21:12:04 -5.69 -3.69 -513.216732 2 1 +2.3837 iter: 129 21:12:57 -5.74 -3.63 -513.216104 2 1 +2.3697 iter: 130 21:13:50 -6.00 -3.68 -513.216616 2 1 +2.3783 iter: 131 21:14:43 -6.00 -3.61 -513.217240 2 1 +2.3448 iter: 132 21:15:36 -5.67 -3.67 -513.218513 2 1 +2.3275 iter: 133 21:16:29 -5.67 -3.41 -513.217260 2 1 +2.3299 iter: 134 21:17:22 -5.11 -3.52 -513.216203 2 1 +2.3401 iter: 135 21:18:16 -5.09 -3.74 -513.216643 2 1 +2.3655 iter: 136 21:19:08 -5.45 -3.60 -513.215405 2 1 +2.3518 iter: 137 21:20:02 -5.62 -3.76 -513.215557 2 1 +2.3447 iter: 138 21:20:55 -6.05 -3.66 -513.215276 2 1 +2.3811 iter: 139 21:21:48 -5.83 -3.66 -513.215267 2 1 +2.3765 iter: 140 21:22:41 -6.10 -3.81 -513.214707 2 1 +2.3992 iter: 141 21:23:34 -6.32 -3.81 -513.214992 2 1 +2.4068 iter: 142 21:24:27 -6.16 -3.67 -513.214736 2 1 +2.3963 iter: 143 21:25:20 -5.96 -3.73 -513.214164 2 1 +2.4190 iter: 144 21:26:13 -5.96 -3.86 -513.213707 2 1 +2.4398 iter: 145 21:27:06 -6.12 -3.91 -513.214054 2 1 +2.3997 iter: 146 21:27:59 -5.69 -3.95 -513.213427 2 1 +2.4903 iter: 147 21:28:52 -5.51 -3.67 -513.214516 2 1 +2.3858 iter: 148 21:29:45 -5.91 -3.89 -513.214151 2 1 +2.3938 iter: 149 21:30:38 -6.47 -3.86 -513.214017 2 1 +2.4154 iter: 150 21:31:31 -5.95 -3.80 -513.215634 2 1 +2.3917 iter: 151 21:32:24 -5.89 -3.45 -513.213535 2 1 +2.4300 iter: 152 21:33:17 -6.16 -4.08 -513.213336 2 1 +2.4459 Converged after 152 iterations. Dipole moment: (-57.259553, -49.662507, -0.245914) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.428616) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000035) 1 O ( 0.000000, 0.000000, 0.004725) 2 O ( 0.000000, 0.000000, -0.013605) 3 O ( 0.000000, 0.000000, -0.013655) 4 O ( 0.000000, 0.000000, -0.008463) 5 O ( 0.000000, 0.000000, 0.005948) 6 O ( 0.000000, 0.000000, -0.003789) 7 O ( 0.000000, 0.000000, -0.003822) 8 O ( 0.000000, 0.000000, -0.018022) 9 O ( 0.000000, 0.000000, -0.011084) 10 O ( 0.000000, 0.000000, 0.001408) 11 O ( 0.000000, 0.000000, 0.001235) 12 O ( 0.000000, 0.000000, 0.179015) 13 O ( 0.000000, 0.000000, -0.001274) 14 O ( 0.000000, 0.000000, -0.011731) 15 O ( 0.000000, 0.000000, 0.003028) 16 O ( 0.000000, 0.000000, -0.014643) 17 O ( 0.000000, 0.000000, -0.014713) 18 O ( 0.000000, 0.000000, -0.001268) 19 O ( 0.000000, 0.000000, 0.004115) 20 O ( 0.000000, 0.000000, -0.002912) 21 O ( 0.000000, 0.000000, -0.002858) 22 O ( 0.000000, 0.000000, 0.005919) 23 O ( 0.000000, 0.000000, 0.057139) 24 O ( 0.000000, 0.000000, -0.000473) 25 O ( 0.000000, 0.000000, -0.000419) 26 O ( 0.000000, 0.000000, 0.122082) 27 O ( 0.000000, 0.000000, 0.044502) 28 O ( 0.000000, 0.000000, 0.044862) 29 O ( 0.000000, 0.000000, -0.007055) 30 O ( 0.000000, 0.000000, 0.003404) 31 O ( 0.000000, 0.000000, -0.001296) 32 O ( 0.000000, 0.000000, -0.001333) 33 O ( 0.000000, 0.000000, -0.012408) 34 O ( 0.000000, 0.000000, 0.003427) 35 O ( 0.000000, 0.000000, -0.000261) 36 O ( 0.000000, 0.000000, -0.000310) 37 O ( 0.000000, 0.000000, 0.073199) 38 O ( 0.000000, 0.000000, -0.012243) 39 O ( 0.000000, 0.000000, -0.001499) 40 O ( 0.000000, 0.000000, -0.001315) 41 O ( 0.000000, 0.000000, -0.015193) 42 O ( 0.000000, 0.000000, -0.021854) 43 O ( 0.000000, 0.000000, -0.021776) 44 O ( 0.000000, 0.000000, -0.022910) 45 O ( 0.000000, 0.000000, 0.154444) 46 O ( 0.000000, 0.000000, -0.023041) 47 Ru ( 0.000000, 0.000000, 0.035432) 48 Ru ( 0.000000, 0.000000, 0.628736) 49 Ru ( 0.000000, 0.000000, -0.095081) 50 Ru ( 0.000000, 0.000000, 0.065449) 51 Ru ( 0.000000, 0.000000, -0.183739) 52 Ru ( 0.000000, 0.000000, 0.161508) 53 Ru ( 0.000000, 0.000000, -0.662094) 54 Ru ( 0.000000, 0.000000, 0.580230) 55 Ru ( 0.000000, 0.000000, -0.459896) 56 Ru ( 0.000000, 0.000000, 0.639193) 57 Ru ( 0.000000, 0.000000, -0.103210) 58 Ru ( 0.000000, 0.000000, 0.024165) 59 Ru ( 0.000000, 0.000000, -0.063056) 60 Ru ( 0.000000, 0.000000, -0.227701) 61 Ru ( 0.000000, 0.000000, 0.002624) 62 Ru ( 0.000000, 0.000000, -0.807232) 63 Ru ( 0.000000, 0.000000, -0.030111) 64 Ru ( 0.000000, 0.000000, 0.030996) 65 Ru ( 0.000000, 0.000000, -0.071409) 66 Ru ( 0.000000, 0.000000, 0.122466) 67 Ru ( 0.000000, 0.000000, 0.032249) 68 O ( 0.000000, 0.000000, -0.020348) 69 O ( 0.000000, 0.000000, -0.001020) 70 Ni ( 0.000000, 0.000000, 0.473691) 71 Ni ( 0.000000, 0.000000, 0.592311) 72 Ni ( 0.000000, 0.000000, 1.177009) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +389.131100 Potential: -540.913847 External: +0.000000 XC: -384.968456 Entropy (-ST): -0.393502 Local: +23.734619 -------------------------- Free energy: -513.410087 Extrapolated: -513.213336 Dipole-layer corrected work functions: 5.657790, 6.403873 eV Spin contamination: 3.484971 electrons Fermi level: -6.03083 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17793 0.31663 -6.07104 0.23028 0 338 -6.10465 0.27134 -6.00825 0.12965 0 339 -6.07683 0.23835 -5.98174 0.09085 0 340 -6.05874 0.21201 -5.91947 0.03244 1 337 -6.15224 0.30632 -6.04653 0.19261 1 338 -6.09972 0.26621 -5.96593 0.07150 1 339 -6.02204 0.15206 -5.92829 0.03799 1 340 -6.00629 0.12657 -5.91428 0.02953 No gap Forces in eV/Ang: 0 O 0.00010 0.01125 -0.37937 1 O 0.00063 0.04244 0.38679 2 O -0.45326 0.01478 -0.68190 3 O 0.45382 0.01477 -0.68130 4 O 0.00164 0.01232 0.01631 5 O 0.00169 0.11759 0.56088 6 O 0.00038 0.01105 -0.07953 7 O -0.00125 0.01188 -0.08170 8 O -0.00613 0.03634 0.03944 9 O 0.00721 0.00812 0.00657 10 O 0.00392 0.00459 0.00595 11 O -0.00883 -0.00093 0.01291 12 O 0.00326 -0.03089 0.00225 13 O -0.02142 0.00750 0.03777 14 O 0.00042 -0.00747 -0.30401 15 O 0.00069 0.02496 0.36582 16 O -0.45130 -0.01753 -0.69070 17 O 0.45132 -0.01717 -0.69106 18 O 0.00272 -0.01042 -0.02109 19 O 0.00191 -0.00026 0.64551 20 O 0.01195 -0.00176 -0.08218 21 O -0.01235 -0.00076 -0.08201 22 O 0.00117 -0.02794 0.01317 23 O -0.00210 0.00503 0.02232 24 O 0.00151 0.00584 0.00776 25 O 0.00529 -0.00488 0.01062 26 O -0.00499 0.04753 -0.02413 27 O -0.00810 -0.01308 0.06532 28 O 0.00379 -0.01721 0.03642 29 O 0.00075 0.01253 -0.36199 30 O 0.00044 -0.02741 0.49253 31 O -0.61223 0.00001 -0.69797 32 O 0.61166 0.00013 -0.69831 33 O -0.00270 0.00681 -0.04613 34 O 0.00003 0.03900 0.51312 35 O 0.02005 0.02286 -0.08554 36 O -0.02045 0.02121 -0.08503 37 O -0.00003 -0.01214 0.00556 38 O 0.00085 0.00975 -0.01957 39 O -0.00341 -0.01707 -0.00357 40 O 0.00224 -0.01518 0.00678 41 O 0.00503 0.00863 0.02272 42 O -0.00207 -0.00787 0.01327 43 O 0.00770 0.00316 0.01625 44 O 0.00018 -0.10062 1.36100 45 O -0.00016 -0.00379 1.45869 46 O 0.00071 0.09447 1.36256 47 Ru 0.00012 -0.01421 1.72231 48 Ru -0.00088 -0.10848 -2.30548 49 Ru -0.00211 -0.05151 0.27393 50 Ru 0.00027 0.00725 -0.24176 51 Ru -0.00081 -0.00339 0.01458 52 Ru -0.00285 0.00875 -0.01050 53 Ru -0.00502 0.00448 0.00443 54 Ru 0.00173 0.00303 -0.05131 55 Ru -0.00020 -0.00015 1.61373 56 Ru -0.00043 0.13305 -2.33896 57 Ru -0.00201 0.00800 0.19458 58 Ru -0.00171 -0.06041 -0.28983 59 Ru -0.00238 -0.02652 -0.01196 60 Ru 0.00202 -0.02565 -0.05061 61 Ru -0.00028 0.01902 1.70851 62 Ru -0.00012 -0.04103 -2.52176 63 Ru 0.00046 0.04189 0.07488 64 Ru -0.00136 0.02048 -0.34644 65 Ru -0.00161 -0.01985 -0.03538 66 Ru 0.00797 -0.01809 0.01019 67 Ru -0.00158 -0.01634 0.03362 68 O -0.00098 0.05350 0.09341 69 O 0.02299 0.01432 0.06230 70 Ni -0.01891 0.02003 -0.03880 71 Ni 0.00345 -0.02684 0.05343 72 Ni 0.01534 -0.01719 0.01123 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197084 0.017371 20.144745 ( 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 -0.000554 0.010198 23.387100 ( 0.0000, 0.0000, 0.0000) 9 O 3.196964 0.000047 22.626146 ( 0.0000, 0.0000, 0.0000) 10 O 1.235033 1.568425 21.426125 ( 0.0000, 0.0000, 0.0000) 11 O 5.159413 1.568974 21.424846 ( 0.0000, 0.0000, 0.0000) 12 O 0.001749 0.057295 25.901247 ( 0.0000, 0.0000, 0.0000) 13 O 4.415910 1.498571 24.737219 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197441 3.132985 20.155169 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002027 3.133854 23.393410 ( 0.0000, 0.0000, 0.0000) 23 O 3.197346 3.134194 22.571281 ( 0.0000, 0.0000, 0.0000) 24 O 1.241769 4.675305 21.415082 ( 0.0000, 0.0000, 0.0000) 25 O 5.153280 4.674211 21.412420 ( 0.0000, 0.0000, 0.0000) 26 O -0.007984 2.974545 25.911203 ( 0.0000, 0.0000, 0.0000) 27 O 4.411488 4.698597 24.708729 ( 0.0000, 0.0000, 0.0000) 28 O 1.978986 4.700674 24.708572 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197263 6.213689 20.142911 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.017709 6.260496 23.294416 ( 0.0000, 0.0000, 0.0000) 38 O 3.197618 6.226448 22.666146 ( 0.0000, 0.0000, 0.0000) 39 O 1.251831 7.789602 21.397218 ( 0.0000, 0.0000, 0.0000) 40 O 5.141643 7.790742 21.394040 ( 0.0000, 0.0000, 0.0000) 41 O -0.002180 6.237773 25.741824 ( 0.0000, 0.0000, 0.0000) 42 O 4.398210 7.743194 24.752166 ( 0.0000, 0.0000, 0.0000) 43 O 1.992669 7.741048 24.747522 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000885 0.009004 21.454462 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197291 1.580615 21.384383 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195876 -0.034424 24.481783 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002083 1.536517 24.882204 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000141 3.123592 21.478763 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198252 4.708093 21.438733 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000070 6.235783 21.446720 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197044 7.739157 21.417646 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195937 6.153895 25.102148 ( 0.0000, 0.0000, 0.0000) 68 O 3.197804 6.174781 26.773443 ( 0.0000, 0.0000, 0.0000) 69 O 1.975123 1.498763 24.734481 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.000846 7.721393 24.606357 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002633 4.765366 24.598638 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.194195 3.125722 24.505587 ( 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 21:35:43 -3.22 +inf -513.495145 3 1 +2.3706 iter: 2 21:36:36 -2.85 -2.41 -516.470919 3 1 +2.9412 iter: 3 21:37:29 -3.00 -1.82 -513.224335 3 1 +2.6650 iter: 4 21:38:22 -3.91 -3.07 -513.210466 2 1 +2.7824 iter: 5 21:39:15 -4.21 -3.27 -513.207759 3 1 +2.8485 iter: 6 21:40:08 -4.49 -3.38 -513.208738 3 1 +2.9097 iter: 7 21:41:02 -4.44 -3.37 -513.222056 2 1 +2.8303 iter: 8 21:41:55 -4.96 -3.02 -513.207398 3 1 +2.8724 iter: 9 21:42:48 -5.43 -3.52 -513.207509 2 1 +2.8544 iter: 10 21:43:41 -5.24 -3.54 -513.207114 2 1 +2.8198 iter: 11 21:44:34 -5.45 -3.67 -513.207238 2 1 +2.8168 iter: 12 21:45:27 -5.80 -3.57 -513.207107 2 1 +2.8096 iter: 13 21:46:20 -6.15 -3.76 -513.207244 2 1 +2.8010 iter: 14 21:47:13 -5.98 -3.66 -513.207150 2 1 +2.7969 iter: 15 21:48:06 -6.07 -3.85 -513.207457 2 1 +2.7869 iter: 16 21:48:59 -5.81 -3.87 -513.207993 2 1 +2.7861 iter: 17 21:49:52 -6.06 -3.92 -513.207156 2 1 +2.7870 iter: 18 21:50:45 -5.65 -4.03 -513.206201 2 1 +2.8026 iter: 19 21:51:38 -6.27 -3.86 -513.206480 2 1 +2.8008 iter: 20 21:52:31 -6.16 -3.86 -513.207177 2 1 +2.7859 iter: 21 21:53:24 -5.77 -3.89 -513.205735 2 1 +2.8187 iter: 22 21:54:17 -5.49 -4.05 -513.208431 2 1 +2.7289 iter: 23 21:55:10 -5.79 -3.98 -513.206785 2 1 +2.7980 iter: 24 21:56:03 -5.85 -4.03 -513.208872 2 1 +2.7252 iter: 25 21:56:56 -6.03 -4.05 -513.207650 2 1 +2.7693 Converged after 25 iterations. Dipole moment: (-57.209679, -49.985165, -0.248539) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.817369) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000809) 1 O ( 0.000000, 0.000000, 0.009336) 2 O ( 0.000000, 0.000000, -0.013139) 3 O ( 0.000000, 0.000000, -0.013188) 4 O ( 0.000000, 0.000000, -0.008343) 5 O ( 0.000000, 0.000000, 0.005597) 6 O ( 0.000000, 0.000000, -0.003707) 7 O ( 0.000000, 0.000000, -0.003750) 8 O ( 0.000000, 0.000000, -0.016384) 9 O ( 0.000000, 0.000000, -0.010850) 10 O ( 0.000000, 0.000000, 0.001227) 11 O ( 0.000000, 0.000000, 0.001104) 12 O ( 0.000000, 0.000000, 0.177010) 13 O ( 0.000000, 0.000000, -0.000923) 14 O ( 0.000000, 0.000000, -0.010973) 15 O ( 0.000000, 0.000000, 0.009427) 16 O ( 0.000000, 0.000000, -0.014192) 17 O ( 0.000000, 0.000000, -0.014270) 18 O ( 0.000000, 0.000000, -0.001818) 19 O ( 0.000000, 0.000000, 0.003694) 20 O ( 0.000000, 0.000000, -0.002551) 21 O ( 0.000000, 0.000000, -0.002492) 22 O ( 0.000000, 0.000000, 0.005642) 23 O ( 0.000000, 0.000000, 0.056789) 24 O ( 0.000000, 0.000000, -0.000533) 25 O ( 0.000000, 0.000000, -0.000423) 26 O ( 0.000000, 0.000000, 0.120312) 27 O ( 0.000000, 0.000000, 0.044243) 28 O ( 0.000000, 0.000000, 0.044284) 29 O ( 0.000000, 0.000000, -0.006440) 30 O ( 0.000000, 0.000000, 0.008099) 31 O ( 0.000000, 0.000000, -0.000958) 32 O ( 0.000000, 0.000000, -0.000996) 33 O ( 0.000000, 0.000000, -0.012760) 34 O ( 0.000000, 0.000000, 0.003034) 35 O ( 0.000000, 0.000000, -0.000128) 36 O ( 0.000000, 0.000000, -0.000192) 37 O ( 0.000000, 0.000000, 0.071782) 38 O ( 0.000000, 0.000000, -0.012057) 39 O ( 0.000000, 0.000000, -0.001476) 40 O ( 0.000000, 0.000000, -0.001212) 41 O ( 0.000000, 0.000000, -0.002066) 42 O ( 0.000000, 0.000000, -0.021481) 43 O ( 0.000000, 0.000000, -0.021611) 44 O ( 0.000000, 0.000000, 0.019002) 45 O ( 0.000000, 0.000000, 0.155054) 46 O ( 0.000000, 0.000000, -0.001916) 47 Ru ( 0.000000, 0.000000, 0.014926) 48 Ru ( 0.000000, 0.000000, 0.723658) 49 Ru ( 0.000000, 0.000000, -0.098531) 50 Ru ( 0.000000, 0.000000, 0.068170) 51 Ru ( 0.000000, 0.000000, -0.180264) 52 Ru ( 0.000000, 0.000000, 0.160371) 53 Ru ( 0.000000, 0.000000, -0.659739) 54 Ru ( 0.000000, 0.000000, 0.572895) 55 Ru ( 0.000000, 0.000000, -0.426438) 56 Ru ( 0.000000, 0.000000, 0.579501) 57 Ru ( 0.000000, 0.000000, -0.111543) 58 Ru ( 0.000000, 0.000000, 0.027537) 59 Ru ( 0.000000, 0.000000, -0.067362) 60 Ru ( 0.000000, 0.000000, -0.235365) 61 Ru ( 0.000000, 0.000000, 0.007751) 62 Ru ( 0.000000, 0.000000, -0.582205) 63 Ru ( 0.000000, 0.000000, -0.031634) 64 Ru ( 0.000000, 0.000000, 0.031590) 65 Ru ( 0.000000, 0.000000, -0.070741) 66 Ru ( 0.000000, 0.000000, 0.120249) 67 Ru ( 0.000000, 0.000000, 0.030136) 68 O ( 0.000000, 0.000000, -0.021112) 69 O ( 0.000000, 0.000000, -0.000933) 70 Ni ( 0.000000, 0.000000, 0.473003) 71 Ni ( 0.000000, 0.000000, 0.598110) 72 Ni ( 0.000000, 0.000000, 1.169735) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.113241 Potential: -540.114874 External: +0.000000 XC: -384.735753 Entropy (-ST): -0.404547 Local: +23.732011 -------------------------- Free energy: -513.409923 Extrapolated: -513.207650 Dipole-layer corrected work functions: 5.658899, 6.412945 eV Spin contamination: 3.134587 electrons Fermi level: -6.03592 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.18321 0.31669 -6.05583 0.19942 0 338 -6.11059 0.27220 -6.01174 0.12713 0 339 -6.08135 0.23757 -5.97988 0.08195 0 340 -6.06619 0.21563 -5.92428 0.03228 1 337 -6.15610 0.30570 -6.04871 0.18786 1 338 -6.10369 0.26501 -5.96519 0.06516 1 339 -6.03102 0.15850 -5.92955 0.03549 1 340 -6.01806 0.13722 -5.91534 0.02743 No gap Forces in eV/Ang: 0 O 0.00021 0.01855 -0.37156 1 O 0.00043 -0.01829 0.39350 2 O -0.47581 0.01571 -0.68016 3 O 0.47626 0.01563 -0.67964 4 O -0.00111 -0.02709 0.01575 5 O -0.00049 0.11392 0.56869 6 O 0.00777 0.01395 -0.06928 7 O -0.00831 0.01505 -0.07032 8 O -0.00771 0.02846 0.02675 9 O 0.00198 0.02773 0.03137 10 O -0.00426 0.00976 -0.00040 11 O 0.00358 0.00266 0.00193 12 O 0.00136 0.00188 -0.00574 13 O 0.01213 -0.01872 0.03182 14 O 0.00036 -0.00920 -0.30540 15 O 0.00044 0.04836 0.46941 16 O -0.44813 -0.02274 -0.68361 17 O 0.44818 -0.02234 -0.68403 18 O -0.00063 0.01147 -0.03274 19 O 0.00200 -0.00484 0.64896 20 O 0.01473 -0.00791 -0.07527 21 O -0.01519 -0.00758 -0.07504 22 O 0.00612 -0.00863 0.00420 23 O -0.00091 -0.00745 0.03090 24 O 0.00458 0.00751 0.00348 25 O 0.00187 -0.00264 0.00273 26 O -0.00048 -0.00231 -0.05576 27 O -0.01760 0.01259 0.06762 28 O 0.01034 0.01098 0.05089 29 O 0.00072 0.00749 -0.35195 30 O 0.00073 0.00034 0.42752 31 O -0.57393 0.00453 -0.69686 32 O 0.57335 0.00470 -0.69726 33 O -0.00036 0.02976 -0.01070 34 O 0.00001 0.04006 0.52373 35 O 0.01422 0.02599 -0.07934 36 O -0.01449 0.02475 -0.07885 37 O 0.00051 0.00666 0.00747 38 O -0.00171 -0.00996 -0.03243 39 O -0.00116 -0.01002 -0.00472 40 O 0.00136 -0.00466 -0.00134 41 O 0.00729 0.01008 0.00580 42 O 0.00271 -0.01244 0.01358 43 O 0.01419 -0.01736 0.01484 44 O 0.00022 -0.01782 1.37630 45 O -0.00015 -0.02981 1.41796 46 O 0.00072 0.03722 1.40207 47 Ru 0.00013 -0.01404 1.72627 48 Ru -0.00056 -0.09354 -2.41383 49 Ru -0.00126 -0.03618 0.26123 50 Ru 0.00028 0.00671 -0.23724 51 Ru 0.00252 -0.01516 0.03897 52 Ru -0.00141 0.00063 0.02493 53 Ru 0.00227 0.00739 -0.01982 54 Ru 0.00064 0.04702 0.05827 55 Ru -0.00020 0.00801 1.63619 56 Ru -0.00051 0.11977 -2.36174 57 Ru -0.00130 0.00839 0.18970 58 Ru -0.00194 -0.05429 -0.28688 59 Ru -0.00404 -0.01676 0.00652 60 Ru -0.00308 -0.01681 0.00471 61 Ru -0.00027 0.01168 1.70535 62 Ru -0.00016 -0.03532 -2.39284 63 Ru -0.00033 0.03486 0.01032 64 Ru -0.00165 0.01632 -0.33923 65 Ru -0.00361 -0.03756 0.01180 66 Ru 0.00671 -0.00226 0.01691 67 Ru -0.00684 0.00030 0.02609 68 O -0.00575 0.03903 0.06723 69 O -0.00835 0.00063 0.04827 70 Ni -0.01244 -0.00289 -0.02166 71 Ni 0.00082 -0.03397 0.06010 72 Ni 0.01173 -0.02894 0.02532 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197343 0.019426 20.144626 ( 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 -0.000637 0.012364 23.388340 ( 0.0000, 0.0000, 0.0000) 9 O 3.197693 -0.000901 22.625420 ( 0.0000, 0.0000, 0.0000) 10 O 1.235323 1.568710 21.426960 ( 0.0000, 0.0000, 0.0000) 11 O 5.158948 1.569196 21.426137 ( 0.0000, 0.0000, 0.0000) 12 O 0.000798 0.054479 25.903124 ( 0.0000, 0.0000, 0.0000) 13 O 4.415319 1.497526 24.740999 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197708 3.132315 20.154628 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002288 3.131765 23.395090 ( 0.0000, 0.0000, 0.0000) 23 O 3.197126 3.134839 22.572861 ( 0.0000, 0.0000, 0.0000) 24 O 1.241819 4.674660 21.414801 ( 0.0000, 0.0000, 0.0000) 25 O 5.153469 4.673389 21.412560 ( 0.0000, 0.0000, 0.0000) 26 O -0.006497 2.972669 25.912733 ( 0.0000, 0.0000, 0.0000) 27 O 4.412018 4.699205 24.716534 ( 0.0000, 0.0000, 0.0000) 28 O 1.978491 4.700841 24.715140 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197104 6.213036 20.140285 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.017448 6.260067 23.292656 ( 0.0000, 0.0000, 0.0000) 38 O 3.197843 6.226886 22.663481 ( 0.0000, 0.0000, 0.0000) 39 O 1.251932 7.788851 21.395688 ( 0.0000, 0.0000, 0.0000) 40 O 5.141672 7.789944 21.393458 ( 0.0000, 0.0000, 0.0000) 41 O -0.002117 6.241974 25.745536 ( 0.0000, 0.0000, 0.0000) 42 O 4.397202 7.740329 24.753216 ( 0.0000, 0.0000, 0.0000) 43 O 1.993653 7.739139 24.747785 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000903 0.008939 21.454494 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197158 1.581580 21.384093 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195728 -0.036180 24.481305 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002137 1.534582 24.886749 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000112 3.122887 21.480679 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198460 4.707648 21.436819 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000100 6.235180 21.444958 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197277 7.738023 21.416868 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195979 6.153648 25.110254 ( 0.0000, 0.0000, 0.0000) 68 O 3.197587 6.180624 26.782197 ( 0.0000, 0.0000, 0.0000) 69 O 1.975905 1.496970 24.739327 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.001576 7.720191 24.605730 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002536 4.768381 24.601909 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.194525 3.124496 24.506206 ( 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 21:59:22 -2.47 +inf -520.820325 3 1 +2.2960 iter: 2 22:00:16 -1.36 -1.65 -612.166115 37 1 +1.4004 iter: 3 22:01:09 -1.68 -1.22 -514.732273 35 1 +1.6853 iter: 4 22:02:02 -2.29 -2.05 -513.444998 4 1 +2.0883 iter: 5 22:02:55 -2.54 -2.46 -513.219556 3 1 +2.5468 iter: 6 22:03:48 -3.56 -2.68 -513.211977 3 1 +2.4561 iter: 7 22:04:41 -3.62 -2.81 -513.172416 3 1 +2.6749 iter: 8 22:05:34 -4.31 -3.14 -513.174643 2 1 +2.7051 iter: 9 22:06:27 -4.10 -3.19 -513.186640 3 1 +2.9444 iter: 10 22:07:20 -4.11 -3.28 -513.195396 2 1 +3.0892 iter: 11 22:08:13 -4.26 -3.36 -513.200807 3 1 +3.1601 iter: 12 22:09:06 -4.45 -3.33 -513.208481 3 1 +3.1889 iter: 13 22:09:59 -4.77 -3.22 -513.198815 3 1 +3.1540 iter: 14 22:10:52 -5.36 -3.38 -513.198821 2 1 +3.1765 iter: 15 22:11:45 -5.54 -3.37 -513.200280 2 1 +3.1588 iter: 16 22:12:38 -5.09 -3.41 -513.202484 2 1 +3.0999 iter: 17 22:13:31 -5.28 -3.41 -513.202681 2 1 +3.0934 iter: 18 22:14:24 -5.44 -3.48 -513.202358 2 1 +3.0772 iter: 19 22:15:17 -5.41 -3.55 -513.204002 2 1 +3.0209 iter: 20 22:16:10 -5.22 -3.55 -513.207099 2 1 +2.9759 iter: 21 22:17:03 -5.68 -3.45 -513.204022 2 1 +3.0254 iter: 22 22:17:56 -5.78 -3.63 -513.203245 2 1 +3.0677 iter: 23 22:18:49 -5.93 -3.66 -513.203262 2 1 +3.1023 iter: 24 22:19:42 -6.20 -3.68 -513.204075 2 1 +3.0323 iter: 25 22:20:35 -5.96 -3.70 -513.203994 2 1 +3.1022 iter: 26 22:21:28 -5.49 -3.69 -513.204890 2 1 +3.1482 iter: 27 22:22:21 -5.25 -3.65 -513.206195 2 1 +3.1767 iter: 28 22:23:14 -5.51 -3.58 -513.206786 2 1 +3.1913 iter: 29 22:24:07 -6.34 -3.56 -513.205945 2 1 +3.1643 iter: 30 22:25:00 -5.93 -3.63 -513.206430 2 1 +3.1533 iter: 31 22:25:53 -6.22 -3.63 -513.206908 2 1 +3.1471 iter: 32 22:26:46 -5.76 -3.59 -513.208040 2 1 +3.0781 iter: 33 22:27:39 -5.45 -3.46 -513.206902 2 1 +3.0475 iter: 34 22:28:32 -5.92 -3.78 -513.207020 2 1 +3.0334 iter: 35 22:29:25 -5.52 -3.81 -513.208863 2 1 +2.9271 iter: 36 22:30:18 -5.19 -3.77 -513.205713 2 1 +3.1665 iter: 37 22:31:11 -5.98 -3.77 -513.206064 2 1 +3.1527 iter: 38 22:32:04 -6.63 -3.76 -513.206024 2 1 +3.1435 iter: 39 22:32:57 -6.27 -3.83 -513.206316 2 1 +3.1140 iter: 40 22:33:50 -6.29 -3.90 -513.206473 2 1 +3.0942 iter: 41 22:34:43 -6.40 -3.95 -513.206349 2 1 +3.1084 iter: 42 22:35:36 -6.23 -3.77 -513.206324 2 1 +3.0851 iter: 43 22:36:29 -6.64 -4.00 -513.206427 2 1 +3.0681 Converged after 43 iterations. Dipole moment: (-57.221396, -49.969215, -0.248078) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.116188) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000432) 1 O ( 0.000000, 0.000000, 0.011453) 2 O ( 0.000000, 0.000000, -0.012953) 3 O ( 0.000000, 0.000000, -0.012997) 4 O ( 0.000000, 0.000000, -0.008708) 5 O ( 0.000000, 0.000000, 0.004492) 6 O ( 0.000000, 0.000000, -0.003605) 7 O ( 0.000000, 0.000000, -0.003649) 8 O ( 0.000000, 0.000000, -0.013228) 9 O ( 0.000000, 0.000000, -0.010433) 10 O ( 0.000000, 0.000000, 0.001134) 11 O ( 0.000000, 0.000000, 0.001034) 12 O ( 0.000000, 0.000000, 0.173946) 13 O ( 0.000000, 0.000000, 0.001038) 14 O ( 0.000000, 0.000000, -0.008579) 15 O ( 0.000000, 0.000000, 0.015190) 16 O ( 0.000000, 0.000000, -0.012788) 17 O ( 0.000000, 0.000000, -0.012864) 18 O ( 0.000000, 0.000000, -0.002251) 19 O ( 0.000000, 0.000000, 0.003317) 20 O ( 0.000000, 0.000000, -0.002634) 21 O ( 0.000000, 0.000000, -0.002573) 22 O ( 0.000000, 0.000000, 0.005415) 23 O ( 0.000000, 0.000000, 0.060852) 24 O ( 0.000000, 0.000000, -0.000631) 25 O ( 0.000000, 0.000000, -0.000488) 26 O ( 0.000000, 0.000000, 0.108631) 27 O ( 0.000000, 0.000000, 0.045198) 28 O ( 0.000000, 0.000000, 0.044991) 29 O ( 0.000000, 0.000000, -0.004763) 30 O ( 0.000000, 0.000000, 0.009962) 31 O ( 0.000000, 0.000000, -0.000975) 32 O ( 0.000000, 0.000000, -0.001004) 33 O ( 0.000000, 0.000000, -0.012338) 34 O ( 0.000000, 0.000000, 0.002549) 35 O ( 0.000000, 0.000000, -0.000112) 36 O ( 0.000000, 0.000000, -0.000165) 37 O ( 0.000000, 0.000000, 0.074838) 38 O ( 0.000000, 0.000000, -0.009972) 39 O ( 0.000000, 0.000000, -0.001267) 40 O ( 0.000000, 0.000000, -0.000935) 41 O ( 0.000000, 0.000000, 0.004759) 42 O ( 0.000000, 0.000000, -0.020597) 43 O ( 0.000000, 0.000000, -0.021047) 44 O ( 0.000000, 0.000000, 0.026758) 45 O ( 0.000000, 0.000000, 0.162667) 46 O ( 0.000000, 0.000000, 0.019075) 47 Ru ( 0.000000, 0.000000, 0.006926) 48 Ru ( 0.000000, 0.000000, 0.730167) 49 Ru ( 0.000000, 0.000000, -0.098084) 50 Ru ( 0.000000, 0.000000, 0.067461) 51 Ru ( 0.000000, 0.000000, -0.156536) 52 Ru ( 0.000000, 0.000000, 0.156484) 53 Ru ( 0.000000, 0.000000, -0.644076) 54 Ru ( 0.000000, 0.000000, 0.535070) 55 Ru ( 0.000000, 0.000000, -0.405368) 56 Ru ( 0.000000, 0.000000, 0.684485) 57 Ru ( 0.000000, 0.000000, -0.118033) 58 Ru ( 0.000000, 0.000000, 0.031628) 59 Ru ( 0.000000, 0.000000, -0.077858) 60 Ru ( 0.000000, 0.000000, -0.204687) 61 Ru ( 0.000000, 0.000000, 0.016618) 62 Ru ( 0.000000, 0.000000, -0.537443) 63 Ru ( 0.000000, 0.000000, -0.039757) 64 Ru ( 0.000000, 0.000000, 0.029371) 65 Ru ( 0.000000, 0.000000, -0.072037) 66 Ru ( 0.000000, 0.000000, 0.115377) 67 Ru ( 0.000000, 0.000000, 0.028066) 68 O ( 0.000000, 0.000000, -0.021220) 69 O ( 0.000000, 0.000000, 0.000765) 70 Ni ( 0.000000, 0.000000, 0.479205) 71 Ni ( 0.000000, 0.000000, 0.615249) 72 Ni ( 0.000000, 0.000000, 1.180868) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.023236 Potential: -540.073875 External: +0.000000 XC: -384.677522 Entropy (-ST): -0.407905 Local: +23.725686 -------------------------- Free energy: -513.410379 Extrapolated: -513.206427 Dipole-layer corrected work functions: 5.657916, 6.410562 eV Spin contamination: 2.968811 electrons Fermi level: -6.03424 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.18180 0.31677 -6.03778 0.17256 0 338 -6.11587 0.27885 -6.01004 0.12710 0 339 -6.08346 0.24265 -5.97412 0.07701 0 340 -6.06700 0.21939 -5.92245 0.03219 1 337 -6.15671 0.30684 -6.04197 0.17953 1 338 -6.10630 0.26955 -5.95832 0.05990 1 339 -6.03395 0.16619 -5.92391 0.03305 1 340 -6.02353 0.14889 -5.91171 0.02647 No gap Forces in eV/Ang: 0 O 0.00026 0.01669 -0.37715 1 O 0.00029 0.00291 0.35579 2 O -0.48707 0.01170 -0.68284 3 O 0.48742 0.01164 -0.68237 4 O -0.00158 -0.03833 0.01095 5 O -0.00112 0.11276 0.57046 6 O 0.00645 0.01520 -0.07695 7 O -0.00690 0.01624 -0.07738 8 O -0.00746 0.01982 0.02715 9 O -0.00072 0.03015 0.03263 10 O -0.00985 0.00769 -0.00237 11 O 0.01341 0.00270 -0.00237 12 O -0.00492 -0.02035 0.01015 13 O 0.02562 -0.03663 0.03464 14 O 0.00034 -0.00855 -0.31723 15 O 0.00025 0.02347 0.51272 16 O -0.47506 -0.01328 -0.68920 17 O 0.47513 -0.01293 -0.68958 18 O -0.00225 0.01314 -0.04076 19 O 0.00185 -0.00585 0.64253 20 O 0.01732 -0.00992 -0.07787 21 O -0.01776 -0.00965 -0.07768 22 O 0.00588 0.00385 0.00949 23 O 0.00115 -0.00666 0.02181 24 O 0.00773 0.00501 -0.00162 25 O -0.00355 -0.00249 -0.00381 26 O 0.00193 -0.02030 -0.02130 27 O -0.02356 0.03507 0.09134 28 O 0.02456 0.03183 0.07481 29 O 0.00069 0.00874 -0.35917 30 O 0.00098 0.00240 0.42536 31 O -0.54722 -0.00019 -0.69794 32 O 0.54670 0.00004 -0.69827 33 O 0.00139 0.04405 0.00432 34 O -0.00018 0.03220 0.51600 35 O 0.01024 0.02714 -0.08671 36 O -0.01052 0.02593 -0.08614 37 O 0.00521 0.01746 0.02092 38 O -0.00102 -0.02830 -0.07032 39 O -0.00446 0.00177 -0.00967 40 O 0.00704 0.00436 -0.01017 41 O 0.00957 0.01561 -0.01472 42 O 0.00181 -0.00699 0.00888 43 O 0.01967 -0.01450 0.01569 44 O 0.00021 0.03122 1.41666 45 O -0.00016 -0.02466 1.38413 46 O 0.00056 -0.02136 1.44708 47 Ru 0.00012 -0.01074 1.71325 48 Ru -0.00030 -0.06675 -2.42686 49 Ru -0.00065 -0.01405 0.25276 50 Ru 0.00014 0.00689 -0.24076 51 Ru 0.00222 -0.00250 0.04312 52 Ru 0.00341 -0.01654 0.02748 53 Ru 0.00295 0.01572 -0.00988 54 Ru 0.00065 0.06664 -0.02513 55 Ru -0.00017 0.00176 1.64364 56 Ru -0.00043 0.07403 -2.42373 57 Ru -0.00037 0.00094 0.18637 58 Ru -0.00214 -0.05956 -0.29356 59 Ru -0.00572 -0.01551 0.00451 60 Ru -0.00582 -0.02458 0.02914 61 Ru -0.00024 0.01455 1.69231 62 Ru -0.00015 -0.01925 -2.33800 63 Ru -0.00156 0.02640 -0.00287 64 Ru -0.00152 0.02309 -0.35084 65 Ru -0.00204 -0.03033 0.04337 66 Ru 0.00454 0.02727 0.01641 67 Ru -0.00641 -0.00382 0.01083 68 O -0.00831 0.02090 0.04060 69 O -0.02115 -0.02386 0.04830 70 Ni -0.00490 0.02164 0.00046 71 Ni 0.00045 -0.06737 0.06940 72 Ni 0.00967 -0.01253 0.04772 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198017 0.025276 20.143744 ( 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 -0.001224 0.018370 23.393421 ( 0.0000, 0.0000, 0.0000) 9 O 3.200363 -0.002846 22.622303 ( 0.0000, 0.0000, 0.0000) 10 O 1.236036 1.570676 21.429304 ( 0.0000, 0.0000, 0.0000) 11 O 5.158156 1.570438 21.429797 ( 0.0000, 0.0000, 0.0000) 12 O -0.003956 0.043715 25.913356 ( 0.0000, 0.0000, 0.0000) 13 O 4.414864 1.488974 24.755142 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198380 3.131493 20.151155 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002722 3.127454 23.401232 ( 0.0000, 0.0000, 0.0000) 23 O 3.196560 3.135924 22.580317 ( 0.0000, 0.0000, 0.0000) 24 O 1.242369 4.672665 21.413107 ( 0.0000, 0.0000, 0.0000) 25 O 5.153472 4.670457 21.412202 ( 0.0000, 0.0000, 0.0000) 26 O -0.000014 2.961792 25.921866 ( 0.0000, 0.0000, 0.0000) 27 O 4.414358 4.705141 24.749158 ( 0.0000, 0.0000, 0.0000) 28 O 1.975814 4.705671 24.744262 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196679 6.212383 20.131982 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.015440 6.260836 23.284320 ( 0.0000, 0.0000, 0.0000) 38 O 3.198536 6.227314 22.650289 ( 0.0000, 0.0000, 0.0000) 39 O 1.252651 7.786084 21.388291 ( 0.0000, 0.0000, 0.0000) 40 O 5.141957 7.787410 21.389494 ( 0.0000, 0.0000, 0.0000) 41 O -0.001903 6.259533 25.760224 ( 0.0000, 0.0000, 0.0000) 42 O 4.393855 7.728456 24.755452 ( 0.0000, 0.0000, 0.0000) 43 O 1.999390 7.730409 24.747495 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000556 0.008759 21.455387 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196931 1.584740 21.382432 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195417 -0.044026 24.478494 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002492 1.527844 24.903388 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000192 3.120429 21.487657 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198909 4.704671 21.430841 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000051 6.232261 21.438319 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198397 7.735098 21.414508 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196483 6.153489 25.141877 ( 0.0000, 0.0000, 0.0000) 68 O 3.196292 6.201310 26.816408 ( 0.0000, 0.0000, 0.0000) 69 O 1.976366 1.485722 24.756510 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003788 7.715400 24.603547 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002400 4.780312 24.616634 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.195439 3.118893 24.510472 ( 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 22:38:56 -1.59 +inf -517.571302 3 1 +2.9155 iter: 2 22:39:49 -1.50 -1.76 -575.285669 35 1 +3.6405 iter: 3 22:40:42 -1.84 -1.30 -514.443431 36 1 +2.2155 iter: 4 22:41:35 -2.37 -2.08 -513.346667 3 1 +2.5619 iter: 5 22:42:28 -2.68 -2.55 -513.227659 3 1 +2.9155 iter: 6 22:43:21 -3.66 -2.70 -513.211591 3 1 +2.8168 iter: 7 22:44:14 -3.77 -2.82 -513.184575 3 1 +2.9544 iter: 8 22:45:07 -4.39 -3.04 -513.186340 2 1 +2.9802 iter: 9 22:46:00 -4.17 -3.07 -513.195533 3 1 +3.0894 iter: 10 22:46:53 -4.59 -3.17 -513.198079 2 1 +3.0488 iter: 11 22:47:46 -4.69 -3.19 -513.203252 2 1 +2.9993 iter: 12 22:48:39 -4.99 -3.19 -513.195175 2 1 +3.1293 iter: 13 22:49:32 -5.41 -3.23 -513.196105 2 1 +3.1654 iter: 14 22:50:25 -5.45 -3.21 -513.197278 2 1 +3.2038 iter: 15 22:51:18 -5.54 -3.24 -513.196499 2 1 +3.1420 iter: 16 22:52:11 -5.25 -3.28 -513.198282 2 1 +3.0716 iter: 17 22:53:04 -5.30 -3.31 -513.199363 3 1 +3.1142 iter: 18 22:53:57 -5.12 -3.29 -513.199299 2 1 +3.0356 iter: 19 22:54:49 -4.91 -3.36 -513.199043 2 1 +3.0214 iter: 20 22:55:42 -5.00 -3.53 -513.199509 2 1 +3.0101 iter: 21 22:56:35 -5.25 -3.63 -513.198927 2 1 +3.0296 iter: 22 22:57:28 -5.39 -3.63 -513.201830 2 1 +2.9467 iter: 23 22:58:22 -5.31 -3.54 -513.203287 2 1 +2.9018 iter: 24 22:59:15 -5.56 -3.67 -513.199985 2 1 +2.9918 iter: 25 23:00:07 -5.17 -3.71 -513.197080 2 1 +3.1467 iter: 26 23:01:00 -5.53 -3.68 -513.198916 3 1 +3.1572 iter: 27 23:01:54 -5.56 -3.52 -513.196903 2 1 +3.1640 iter: 28 23:02:47 -5.78 -3.70 -513.196836 2 1 +3.1921 iter: 29 23:03:40 -5.57 -3.65 -513.197370 2 1 +3.2693 iter: 30 23:04:33 -5.55 -3.59 -513.197883 2 1 +3.2139 iter: 31 23:05:26 -5.33 -3.54 -513.197995 2 1 +3.3514 iter: 32 23:06:19 -5.61 -3.56 -513.198690 2 1 +3.3310 iter: 33 23:07:12 -5.22 -3.61 -513.201675 2 1 +3.3102 iter: 34 23:08:05 -5.44 -3.36 -513.199501 2 1 +3.3661 iter: 35 23:08:58 -5.60 -3.64 -513.199803 2 1 +3.3773 iter: 36 23:09:51 -5.80 -3.61 -513.199510 2 1 +3.3877 iter: 37 23:10:43 -5.55 -3.59 -513.200359 2 1 +3.3972 iter: 38 23:11:37 -5.49 -3.52 -513.199854 2 1 +3.4077 iter: 39 23:12:29 -5.66 -3.62 -513.200087 2 1 +3.4115 iter: 40 23:13:22 -5.76 -3.62 -513.199748 2 1 +3.4070 iter: 41 23:14:15 -5.34 -3.72 -513.199591 2 1 +3.3894 iter: 42 23:15:08 -5.58 -3.83 -513.199852 2 1 +3.3575 iter: 43 23:16:01 -5.89 -3.83 -513.201403 2 1 +3.3764 iter: 44 23:16:54 -6.05 -3.53 -513.199931 2 1 +3.3422 iter: 45 23:17:47 -6.00 -3.92 -513.200071 2 1 +3.3086 iter: 46 23:18:40 -5.91 -4.00 -513.199941 2 1 +3.3905 iter: 47 23:19:33 -6.00 -3.98 -513.200234 2 1 +3.3819 iter: 48 23:20:26 -6.32 -3.76 -513.200131 2 1 +3.3765 iter: 49 23:21:19 -6.75 -4.00 -513.200101 2 1 +3.3628 iter: 50 23:22:12 -6.47 -4.06 -513.200413 2 1 +3.3309 Converged after 50 iterations. Dipole moment: (-57.325492, -49.582090, -0.245218) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.367666) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000492) 1 O ( 0.000000, 0.000000, 0.013543) 2 O ( 0.000000, 0.000000, -0.014879) 3 O ( 0.000000, 0.000000, -0.014923) 4 O ( 0.000000, 0.000000, -0.008664) 5 O ( 0.000000, 0.000000, 0.004902) 6 O ( 0.000000, 0.000000, -0.003639) 7 O ( 0.000000, 0.000000, -0.003707) 8 O ( 0.000000, 0.000000, -0.014423) 9 O ( 0.000000, 0.000000, -0.011141) 10 O ( 0.000000, 0.000000, 0.000665) 11 O ( 0.000000, 0.000000, 0.000620) 12 O ( 0.000000, 0.000000, 0.171371) 13 O ( 0.000000, 0.000000, 0.003877) 14 O ( 0.000000, 0.000000, -0.009576) 15 O ( 0.000000, 0.000000, 0.018506) 16 O ( 0.000000, 0.000000, -0.015109) 17 O ( 0.000000, 0.000000, -0.015171) 18 O ( 0.000000, 0.000000, -0.001611) 19 O ( 0.000000, 0.000000, 0.003597) 20 O ( 0.000000, 0.000000, -0.002802) 21 O ( 0.000000, 0.000000, -0.002762) 22 O ( 0.000000, 0.000000, 0.006468) 23 O ( 0.000000, 0.000000, 0.067188) 24 O ( 0.000000, 0.000000, -0.001004) 25 O ( 0.000000, 0.000000, -0.000847) 26 O ( 0.000000, 0.000000, 0.105985) 27 O ( 0.000000, 0.000000, 0.048182) 28 O ( 0.000000, 0.000000, 0.047325) 29 O ( 0.000000, 0.000000, -0.005629) 30 O ( 0.000000, 0.000000, 0.011503) 31 O ( 0.000000, 0.000000, -0.002742) 32 O ( 0.000000, 0.000000, -0.002756) 33 O ( 0.000000, 0.000000, -0.011150) 34 O ( 0.000000, 0.000000, 0.002981) 35 O ( 0.000000, 0.000000, -0.000328) 36 O ( 0.000000, 0.000000, -0.000321) 37 O ( 0.000000, 0.000000, 0.082759) 38 O ( 0.000000, 0.000000, -0.008834) 39 O ( 0.000000, 0.000000, -0.001958) 40 O ( 0.000000, 0.000000, -0.001414) 41 O ( 0.000000, 0.000000, 0.029948) 42 O ( 0.000000, 0.000000, -0.019572) 43 O ( 0.000000, 0.000000, -0.021244) 44 O ( 0.000000, 0.000000, 0.043209) 45 O ( 0.000000, 0.000000, 0.165585) 46 O ( 0.000000, 0.000000, 0.035541) 47 Ru ( 0.000000, 0.000000, -0.014813) 48 Ru ( 0.000000, 0.000000, 0.749556) 49 Ru ( 0.000000, 0.000000, -0.107802) 50 Ru ( 0.000000, 0.000000, 0.073785) 51 Ru ( 0.000000, 0.000000, -0.174706) 52 Ru ( 0.000000, 0.000000, 0.175142) 53 Ru ( 0.000000, 0.000000, -0.657622) 54 Ru ( 0.000000, 0.000000, 0.526876) 55 Ru ( 0.000000, 0.000000, -0.428226) 56 Ru ( 0.000000, 0.000000, 0.702530) 57 Ru ( 0.000000, 0.000000, -0.121736) 58 Ru ( 0.000000, 0.000000, 0.037510) 59 Ru ( 0.000000, 0.000000, -0.080506) 60 Ru ( 0.000000, 0.000000, -0.191673) 61 Ru ( 0.000000, 0.000000, -0.016658) 62 Ru ( 0.000000, 0.000000, -0.448994) 63 Ru ( 0.000000, 0.000000, -0.048076) 64 Ru ( 0.000000, 0.000000, 0.033814) 65 Ru ( 0.000000, 0.000000, -0.087669) 66 Ru ( 0.000000, 0.000000, 0.134885) 67 Ru ( 0.000000, 0.000000, 0.026292) 68 O ( 0.000000, 0.000000, -0.020316) 69 O ( 0.000000, 0.000000, 0.002769) 70 Ni ( 0.000000, 0.000000, 0.505320) 71 Ni ( 0.000000, 0.000000, 0.665034) 72 Ni ( 0.000000, 0.000000, 1.217569) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.790935 Potential: -539.905072 External: +0.000000 XC: -384.588463 Entropy (-ST): -0.404729 Local: +23.704552 -------------------------- Free energy: -513.402777 Extrapolated: -513.200413 Dipole-layer corrected work functions: 5.657823, 6.401793 eV Spin contamination: 2.984582 electrons Fermi level: -6.02981 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17728 0.31675 -6.02210 0.15385 0 338 -6.12219 0.28795 -6.00522 0.12649 0 339 -6.08426 0.24940 -5.96251 0.06884 0 340 -6.06659 0.22535 -5.91759 0.03194 1 337 -6.15265 0.30702 -6.03109 0.16880 1 338 -6.11071 0.27817 -5.94863 0.05491 1 339 -6.03860 0.18128 -5.91716 0.03170 1 340 -6.01665 0.14486 -5.89274 0.02019 No gap Forces in eV/Ang: 0 O 0.00006 0.01752 -0.37414 1 O -0.00000 -0.03938 0.32730 2 O -0.49193 0.01628 -0.68784 3 O 0.49200 0.01622 -0.68766 4 O -0.00372 -0.10691 0.00876 5 O -0.00223 0.11589 0.58136 6 O 0.01204 0.01604 -0.08681 7 O -0.01183 0.01666 -0.08512 8 O -0.00625 -0.04082 -0.00671 9 O -0.01856 0.04304 0.05345 10 O -0.01165 -0.03359 -0.01317 11 O 0.02637 -0.02505 -0.02273 12 O -0.01280 -0.05424 -0.01744 13 O 0.02944 -0.01811 -0.01322 14 O 0.00025 -0.01184 -0.31030 15 O -0.00028 0.02951 0.54519 16 O -0.48044 -0.01831 -0.69301 17 O 0.48041 -0.01807 -0.69334 18 O -0.00836 0.00538 -0.02665 19 O 0.00139 -0.01150 0.66616 20 O 0.02381 -0.01225 -0.08213 21 O -0.02420 -0.01276 -0.08189 22 O 0.00607 0.07424 0.04110 23 O 0.00805 -0.00130 -0.07035 24 O 0.00140 -0.00380 -0.00249 25 O -0.00723 0.00428 -0.01379 26 O 0.00433 -0.00555 0.06484 27 O -0.06292 0.03242 0.04700 28 O 0.07514 0.06654 0.05584 29 O 0.00075 0.00672 -0.36130 30 O 0.00162 0.03474 0.38618 31 O -0.53414 0.00004 -0.70315 32 O 0.53384 0.00031 -0.70332 33 O 0.01037 0.04914 0.15484 34 O -0.00253 0.00846 0.47602 35 O 0.00935 0.03256 -0.09040 36 O -0.00953 0.03182 -0.09024 37 O 0.01741 -0.00346 0.10886 38 O -0.00380 -0.08879 -0.00103 39 O -0.02285 0.03608 0.03420 40 O 0.02794 0.03749 0.00699 41 O 0.00378 -0.13809 -0.12878 42 O 0.03216 0.08957 -0.00855 43 O -0.06924 0.04819 0.03695 44 O 0.00011 0.04522 1.41624 45 O -0.00003 -0.02239 1.36424 46 O 0.00021 -0.03904 1.44997 47 Ru 0.00005 -0.00298 1.71736 48 Ru 0.00030 -0.05005 -2.47588 49 Ru 0.00017 0.01207 0.24916 50 Ru -0.00055 0.01660 -0.23041 51 Ru 0.00109 0.00252 0.04678 52 Ru 0.01349 -0.05240 0.07354 53 Ru 0.02449 0.01571 0.05974 54 Ru 0.00292 -0.06983 -0.11700 55 Ru -0.00005 0.00041 1.64343 56 Ru -0.00016 0.05675 -2.47998 57 Ru 0.00144 -0.00755 0.15208 58 Ru -0.00215 -0.07687 -0.30156 59 Ru -0.00208 0.00971 -0.00645 60 Ru -0.01548 0.00713 0.07017 61 Ru -0.00014 0.00809 1.69540 62 Ru -0.00017 -0.01512 -2.32551 63 Ru -0.00473 0.02658 -0.07849 64 Ru -0.00102 0.03864 -0.35851 65 Ru 0.01072 0.02085 0.08537 66 Ru -0.00859 0.09464 -0.05365 67 Ru -0.01972 0.04038 0.12239 68 O -0.01825 -0.01240 -0.12583 69 O -0.03488 -0.00859 -0.01243 70 Ni 0.02260 0.11014 0.04626 71 Ni 0.00138 -0.09504 0.08432 72 Ni -0.00135 0.04442 0.12924 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197636 0.021401 20.144489 ( 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 -0.001144 0.015755 23.391650 ( 0.0000, 0.0000, 0.0000) 9 O 3.199029 -0.001121 22.624605 ( 0.0000, 0.0000, 0.0000) 10 O 1.235638 1.569738 21.428083 ( 0.0000, 0.0000, 0.0000) 11 O 5.158691 1.569718 21.427929 ( 0.0000, 0.0000, 0.0000) 12 O -0.001804 0.048298 25.908523 ( 0.0000, 0.0000, 0.0000) 13 O 4.415402 1.492466 24.748927 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197994 3.132152 20.152032 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002347 3.129805 23.398553 ( 0.0000, 0.0000, 0.0000) 23 O 3.196879 3.135248 22.576980 ( 0.0000, 0.0000, 0.0000) 24 O 1.242234 4.673797 21.413987 ( 0.0000, 0.0000, 0.0000) 25 O 5.153391 4.671840 21.412363 ( 0.0000, 0.0000, 0.0000) 26 O -0.003114 2.967136 25.917388 ( 0.0000, 0.0000, 0.0000) 27 O 4.412635 4.702790 24.735166 ( 0.0000, 0.0000, 0.0000) 28 O 1.977659 4.704051 24.731669 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196932 6.213554 20.136638 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.016110 6.260518 23.289040 ( 0.0000, 0.0000, 0.0000) 38 O 3.198165 6.226383 22.655913 ( 0.0000, 0.0000, 0.0000) 39 O 1.252150 7.787364 21.392004 ( 0.0000, 0.0000, 0.0000) 40 O 5.142078 7.788711 21.391493 ( 0.0000, 0.0000, 0.0000) 41 O -0.001830 6.250415 25.752545 ( 0.0000, 0.0000, 0.0000) 42 O 4.395811 7.734657 24.754463 ( 0.0000, 0.0000, 0.0000) 43 O 1.996505 7.734908 24.748170 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000651 0.008522 21.455945 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197115 1.582740 21.383948 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195719 -0.040139 24.479931 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002300 1.531019 24.894940 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000257 3.121315 21.484273 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198568 4.705781 21.433999 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000022 6.233079 21.441925 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197974 7.737052 21.415695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196041 6.153766 25.128221 ( 0.0000, 0.0000, 0.0000) 68 O 3.196701 6.192002 26.800681 ( 0.0000, 0.0000, 0.0000) 69 O 1.975753 1.490859 24.749194 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.002845 7.718534 24.604374 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002435 4.773498 24.611480 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.195239 3.121372 24.509752 ( 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 23:24:38 -2.20 +inf -518.607226 3 1 +1.7724 iter: 2 23:25:31 -1.60 -1.76 -572.087419 34 1 -0.1300 iter: 3 23:26:24 -1.81 -1.29 -513.757455 4 1 +1.4519 iter: 4 23:27:18 -2.88 -2.22 -513.168268 3 1 +2.1298 iter: 5 23:28:11 -3.48 -2.73 -513.169618 2 1 +2.2808 iter: 6 23:29:04 -3.49 -2.80 -513.189416 3 1 +3.1346 iter: 7 23:29:57 -3.78 -2.93 -513.189803 2 1 +3.2207 iter: 8 23:30:50 -4.05 -3.10 -513.205067 3 1 +3.6490 iter: 9 23:31:43 -4.10 -3.09 -513.172324 2 1 +2.7446 iter: 10 23:32:36 -4.51 -3.16 -513.179076 2 1 +2.7331 iter: 11 23:33:29 -4.49 -3.17 -513.189598 3 1 +2.8348 iter: 12 23:34:22 -4.99 -3.14 -513.181873 2 1 +2.9178 iter: 13 23:35:15 -4.88 -3.21 -513.189661 2 1 +2.9437 iter: 14 23:36:08 -4.58 -3.28 -513.200194 3 1 +3.0254 iter: 15 23:37:01 -4.98 -3.16 -513.189790 2 1 +3.0130 iter: 16 23:37:54 -5.33 -3.32 -513.192749 2 1 +3.0969 iter: 17 23:38:47 -4.96 -3.34 -513.197635 3 1 +3.3106 iter: 18 23:39:40 -5.15 -3.35 -513.193082 2 1 +3.0992 iter: 19 23:40:33 -5.49 -3.42 -513.195502 2 1 +3.0796 iter: 20 23:41:26 -5.18 -3.42 -513.199826 3 1 +3.1159 iter: 21 23:42:19 -5.44 -3.36 -513.195954 2 1 +3.1490 iter: 22 23:43:12 -5.71 -3.47 -513.197839 2 1 +3.1996 iter: 23 23:44:05 -5.00 -3.51 -513.203037 3 1 +3.3499 iter: 24 23:44:58 -5.99 -3.43 -513.201789 2 1 +3.3034 iter: 25 23:45:51 -5.91 -3.46 -513.202223 2 1 +3.2741 iter: 26 23:46:44 -5.29 -3.48 -513.205664 2 1 +3.2244 iter: 27 23:47:37 -5.70 -3.41 -513.204164 2 1 +3.2862 iter: 28 23:48:30 -5.70 -3.45 -513.205157 2 1 +3.3093 iter: 29 23:49:23 -5.42 -3.42 -513.205702 2 1 +3.2994 iter: 30 23:50:16 -5.20 -3.47 -513.206754 2 1 +3.2471 iter: 31 23:51:09 -5.33 -3.46 -513.209231 3 1 +3.2577 iter: 32 23:52:02 -5.61 -3.34 -513.206642 2 1 +3.2300 iter: 33 23:52:55 -5.56 -3.57 -513.206939 2 1 +3.1876 iter: 34 23:53:48 -4.92 -3.65 -513.209432 2 1 +3.0013 iter: 35 23:54:41 -4.90 -3.68 -513.207184 2 1 +3.2329 iter: 36 23:55:34 -5.53 -3.62 -513.207749 2 1 +3.1731 iter: 37 23:56:27 -6.08 -3.61 -513.207771 2 1 +3.1612 iter: 38 23:57:20 -6.32 -3.72 -513.208291 2 1 +3.1295 iter: 39 23:58:13 -6.02 -3.69 -513.207050 2 1 +3.2364 iter: 40 23:59:06 -5.95 -3.75 -513.207134 2 1 +3.2475 iter: 41 23:59:59 -6.23 -3.71 -513.207368 2 1 +3.2374 iter: 42 00:00:52 -6.47 -3.72 -513.207332 2 1 +3.2174 iter: 43 00:01:45 -6.45 -3.76 -513.207861 2 1 +3.2015 iter: 44 00:02:38 -5.94 -3.70 -513.206721 2 1 +3.2569 iter: 45 00:03:31 -6.43 -3.77 -513.206913 2 1 +3.2398 iter: 46 00:04:24 -6.34 -3.81 -513.207583 2 1 +3.2083 iter: 47 00:05:17 -6.23 -3.73 -513.206750 2 1 +3.2623 iter: 48 00:06:10 -6.51 -3.82 -513.206846 2 1 +3.2722 iter: 49 00:07:03 -5.92 -3.82 -513.207665 2 1 +3.3006 iter: 50 00:07:56 -6.62 -3.71 -513.207535 2 1 +3.2734 iter: 51 00:08:50 -6.44 -3.70 -513.207545 2 1 +3.2563 iter: 52 00:09:47 -6.52 -3.76 -513.207676 2 1 +3.2744 iter: 53 00:10:42 -6.06 -3.76 -513.208183 2 1 +3.2966 iter: 54 00:11:37 -5.97 -3.71 -513.209567 2 1 +3.2552 iter: 55 00:12:32 -5.83 -3.44 -513.208721 2 1 +3.3203 iter: 56 00:13:27 -5.95 -3.72 -513.208436 2 1 +3.3121 iter: 57 00:14:22 -5.99 -3.69 -513.208730 2 1 +3.3223 iter: 58 00:15:16 -5.62 -3.69 -513.211589 2 1 +3.3680 iter: 59 00:16:12 -5.98 -3.46 -513.210853 2 1 +3.3109 iter: 60 00:17:07 -5.51 -3.42 -513.208267 2 1 +3.3028 iter: 61 00:18:02 -5.64 -3.77 -513.208316 2 1 +3.3097 iter: 62 00:18:56 -5.48 -3.85 -513.208443 2 1 +3.3082 iter: 63 00:19:51 -6.11 -3.89 -513.208306 2 1 +3.3136 iter: 64 00:20:46 -6.17 -4.01 -513.208277 2 1 +3.3068 Converged after 64 iterations. Dipole moment: (-57.295317, -49.740281, -0.247890) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.312254) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000358) 1 O ( 0.000000, 0.000000, 0.014229) 2 O ( 0.000000, 0.000000, -0.016354) 3 O ( 0.000000, 0.000000, -0.016397) 4 O ( 0.000000, 0.000000, -0.008155) 5 O ( 0.000000, 0.000000, 0.005928) 6 O ( 0.000000, 0.000000, -0.003689) 7 O ( 0.000000, 0.000000, -0.003748) 8 O ( 0.000000, 0.000000, -0.016516) 9 O ( 0.000000, 0.000000, -0.011311) 10 O ( 0.000000, 0.000000, 0.000961) 11 O ( 0.000000, 0.000000, 0.000887) 12 O ( 0.000000, 0.000000, 0.175353) 13 O ( 0.000000, 0.000000, 0.001630) 14 O ( 0.000000, 0.000000, -0.010966) 15 O ( 0.000000, 0.000000, 0.020173) 16 O ( 0.000000, 0.000000, -0.016910) 17 O ( 0.000000, 0.000000, -0.016983) 18 O ( 0.000000, 0.000000, -0.001796) 19 O ( 0.000000, 0.000000, 0.004187) 20 O ( 0.000000, 0.000000, -0.002842) 21 O ( 0.000000, 0.000000, -0.002798) 22 O ( 0.000000, 0.000000, 0.005495) 23 O ( 0.000000, 0.000000, 0.064350) 24 O ( 0.000000, 0.000000, -0.000751) 25 O ( 0.000000, 0.000000, -0.000604) 26 O ( 0.000000, 0.000000, 0.117883) 27 O ( 0.000000, 0.000000, 0.046019) 28 O ( 0.000000, 0.000000, 0.045417) 29 O ( 0.000000, 0.000000, -0.007396) 30 O ( 0.000000, 0.000000, 0.012579) 31 O ( 0.000000, 0.000000, -0.004156) 32 O ( 0.000000, 0.000000, -0.004182) 33 O ( 0.000000, 0.000000, -0.011069) 34 O ( 0.000000, 0.000000, 0.003547) 35 O ( 0.000000, 0.000000, -0.000351) 36 O ( 0.000000, 0.000000, -0.000368) 37 O ( 0.000000, 0.000000, 0.077086) 38 O ( 0.000000, 0.000000, -0.010258) 39 O ( 0.000000, 0.000000, -0.001674) 40 O ( 0.000000, 0.000000, -0.001231) 41 O ( 0.000000, 0.000000, 0.002265) 42 O ( 0.000000, 0.000000, -0.020913) 43 O ( 0.000000, 0.000000, -0.021909) 44 O ( 0.000000, 0.000000, 0.051789) 45 O ( 0.000000, 0.000000, 0.168293) 46 O ( 0.000000, 0.000000, 0.044502) 47 Ru ( 0.000000, 0.000000, -0.031484) 48 Ru ( 0.000000, 0.000000, 0.760485) 49 Ru ( 0.000000, 0.000000, -0.110528) 50 Ru ( 0.000000, 0.000000, 0.077663) 51 Ru ( 0.000000, 0.000000, -0.181654) 52 Ru ( 0.000000, 0.000000, 0.175534) 53 Ru ( 0.000000, 0.000000, -0.667293) 54 Ru ( 0.000000, 0.000000, 0.565901) 55 Ru ( 0.000000, 0.000000, -0.449411) 56 Ru ( 0.000000, 0.000000, 0.715496) 57 Ru ( 0.000000, 0.000000, -0.125701) 58 Ru ( 0.000000, 0.000000, 0.036834) 59 Ru ( 0.000000, 0.000000, -0.076392) 60 Ru ( 0.000000, 0.000000, -0.203161) 61 Ru ( 0.000000, 0.000000, -0.044148) 62 Ru ( 0.000000, 0.000000, -0.394299) 63 Ru ( 0.000000, 0.000000, -0.048011) 64 Ru ( 0.000000, 0.000000, 0.038732) 65 Ru ( 0.000000, 0.000000, -0.083562) 66 Ru ( 0.000000, 0.000000, 0.133971) 67 Ru ( 0.000000, 0.000000, 0.029221) 68 O ( 0.000000, 0.000000, -0.020475) 69 O ( 0.000000, 0.000000, 0.000992) 70 Ni ( 0.000000, 0.000000, 0.486594) 71 Ni ( 0.000000, 0.000000, 0.635199) 72 Ni ( 0.000000, 0.000000, 1.197620) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.688119 Potential: -539.737878 External: +0.000000 XC: -384.663384 Entropy (-ST): -0.404201 Local: +23.706967 -------------------------- Free energy: -513.410377 Extrapolated: -513.208277 Dipole-layer corrected work functions: 5.654975, 6.407052 eV Spin contamination: 3.038748 electrons Fermi level: -6.03101 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17507 0.31563 -6.01926 0.14717 0 338 -6.11744 0.28307 -6.00275 0.12077 0 339 -6.08191 0.24486 -5.96280 0.06785 0 340 -6.06544 0.22189 -5.92160 0.03360 1 337 -6.15171 0.30596 -6.02680 0.15965 1 338 -6.10758 0.27407 -5.95184 0.05677 1 339 -6.04306 0.18665 -5.92063 0.03302 1 340 -6.01769 0.14459 -5.89618 0.02106 No gap Forces in eV/Ang: 0 O 0.00006 0.01909 -0.37169 1 O 0.00016 -0.02696 0.32521 2 O -0.49287 0.01096 -0.68594 3 O 0.49314 0.01091 -0.68563 4 O -0.00344 -0.08374 0.02144 5 O -0.00098 0.11167 0.58107 6 O 0.00921 0.01591 -0.07957 7 O -0.00935 0.01660 -0.07913 8 O -0.00325 -0.03256 -0.01689 9 O -0.01368 0.03442 0.03423 10 O -0.00935 -0.02263 -0.00723 11 O 0.01751 -0.01800 -0.01441 12 O -0.00355 -0.02031 -0.01576 13 O 0.01583 0.00263 -0.01922 14 O 0.00019 -0.00971 -0.30581 15 O -0.00003 0.02790 0.57055 16 O -0.48520 -0.01319 -0.69104 17 O 0.48517 -0.01290 -0.69138 18 O -0.00635 0.00422 -0.01489 19 O 0.00146 -0.00968 0.65958 20 O 0.02044 -0.01056 -0.07762 21 O -0.02077 -0.01053 -0.07740 22 O 0.00516 0.05990 0.02548 23 O 0.00501 -0.00761 -0.02768 24 O -0.00281 -0.00430 0.00245 25 O -0.00261 0.00232 -0.00609 26 O -0.00531 0.02082 0.01373 27 O -0.05296 0.01304 0.01705 28 O 0.06504 0.03283 0.02540 29 O 0.00072 0.00500 -0.35792 30 O 0.00121 0.02407 0.38509 31 O -0.50715 0.00020 -0.69788 32 O 0.50675 0.00042 -0.69810 33 O 0.00658 0.03890 0.10065 34 O -0.00151 0.02329 0.49595 35 O 0.00662 0.02917 -0.09053 36 O -0.00690 0.02820 -0.09025 37 O 0.00813 -0.00348 0.06503 38 O -0.00279 -0.06104 0.01772 39 O -0.01018 0.02781 0.03200 40 O 0.01403 0.02549 0.01360 41 O 0.01004 -0.07093 -0.05048 42 O 0.02491 0.05933 -0.00028 43 O -0.04407 0.02950 0.02285 44 O 0.00013 0.07980 1.45063 45 O -0.00008 -0.02346 1.35481 46 O 0.00037 -0.07316 1.48583 47 Ru 0.00006 -0.00972 1.71640 48 Ru -0.00004 -0.03691 -2.48120 49 Ru -0.00042 0.00607 0.24702 50 Ru -0.00015 0.01261 -0.23699 51 Ru 0.00145 0.00593 0.02389 52 Ru 0.00668 -0.01344 0.03126 53 Ru 0.00806 0.00635 0.05320 54 Ru 0.00264 -0.03015 -0.02728 55 Ru -0.00007 0.00192 1.64662 56 Ru -0.00017 0.03842 -2.48318 57 Ru 0.00051 -0.00529 0.16776 58 Ru -0.00200 -0.06921 -0.30130 59 Ru -0.00027 0.00283 0.00822 60 Ru -0.00758 -0.00436 0.03803 61 Ru -0.00020 0.01351 1.69521 62 Ru -0.00010 -0.00895 -2.26692 63 Ru -0.00302 0.02443 -0.03606 64 Ru -0.00126 0.03266 -0.34856 65 Ru 0.00587 0.00491 0.05477 66 Ru -0.00266 0.04117 -0.01004 67 Ru -0.00622 0.04178 0.08825 68 O -0.00861 -0.06303 -0.06280 69 O -0.01335 0.01837 -0.02457 70 Ni 0.01065 0.04335 0.02867 71 Ni 0.00017 -0.06205 0.04455 72 Ni 0.00162 0.01322 0.08877 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196803 0.013124 20.146376 ( 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 -0.000871 0.009718 23.387339 ( 0.0000, 0.0000, 0.0000) 9 O 3.196165 0.002507 22.629027 ( 0.0000, 0.0000, 0.0000) 10 O 1.234764 1.567739 21.425585 ( 0.0000, 0.0000, 0.0000) 11 O 5.159789 1.568162 21.424003 ( 0.0000, 0.0000, 0.0000) 12 O 0.002969 0.058809 25.898516 ( 0.0000, 0.0000, 0.0000) 13 O 4.416512 1.500274 24.735018 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197160 3.133555 20.154342 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001550 3.135240 23.392748 ( 0.0000, 0.0000, 0.0000) 23 O 3.197542 3.133557 22.570547 ( 0.0000, 0.0000, 0.0000) 24 O 1.241830 4.676051 21.415965 ( 0.0000, 0.0000, 0.0000) 25 O 5.153210 4.674724 21.412787 ( 0.0000, 0.0000, 0.0000) 26 O -0.009977 2.978958 25.907480 ( 0.0000, 0.0000, 0.0000) 27 O 4.408829 4.697540 24.704273 ( 0.0000, 0.0000, 0.0000) 28 O 1.981791 4.700147 24.704011 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197446 6.216037 20.146228 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.017766 6.260064 23.298322 ( 0.0000, 0.0000, 0.0000) 38 O 3.197364 6.224579 22.668476 ( 0.0000, 0.0000, 0.0000) 39 O 1.251328 7.790164 21.399998 ( 0.0000, 0.0000, 0.0000) 40 O 5.142100 7.791415 21.395852 ( 0.0000, 0.0000, 0.0000) 41 O -0.001506 6.231899 25.737455 ( 0.0000, 0.0000, 0.0000) 42 O 4.399983 7.747537 24.752371 ( 0.0000, 0.0000, 0.0000) 43 O 1.990649 7.744167 24.749213 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000866 0.008282 21.456479 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197395 1.579371 21.386211 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196052 -0.031942 24.483341 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001855 1.538533 24.877959 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000293 3.123289 21.477249 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197953 4.707955 21.440373 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000055 6.235329 21.449429 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197105 7.740266 21.419087 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195427 6.154500 25.098452 ( 0.0000, 0.0000, 0.0000) 68 O 3.197753 6.169962 26.767317 ( 0.0000, 0.0000, 0.0000) 69 O 1.974636 1.502322 24.732517 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.000933 7.724174 24.606025 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002531 4.759428 24.599551 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.194795 3.126305 24.507732 ( 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 00:23:15 -1.65 +inf -513.474367 3 1 +3.2335 iter: 2 00:24:10 -2.38 -2.44 -514.590689 4 1 +3.9018 iter: 3 00:25:05 -2.88 -2.02 -513.482205 3 1 +3.0612 iter: 4 00:26:00 -3.47 -2.38 -513.214014 3 1 +3.2825 iter: 5 00:26:55 -4.03 -2.95 -513.209603 3 1 +3.2505 iter: 6 00:27:50 -4.20 -3.02 -513.202164 3 1 +3.2753 iter: 7 00:28:44 -4.21 -3.10 -513.213187 2 1 +3.1511 iter: 8 00:29:40 -4.75 -2.94 -513.200236 3 1 +3.2175 iter: 9 00:30:34 -4.94 -3.21 -513.200113 2 1 +3.1932 iter: 10 00:31:30 -4.85 -3.25 -513.200878 2 1 +3.1591 iter: 11 00:32:24 -5.19 -3.30 -513.200485 3 1 +3.1802 iter: 12 00:33:19 -5.27 -3.35 -513.201965 2 1 +3.1435 iter: 13 00:34:14 -5.36 -3.26 -513.200405 2 1 +3.1739 iter: 14 00:35:09 -5.01 -3.42 -513.199953 3 1 +3.1662 iter: 15 00:36:04 -4.95 -3.51 -513.200215 2 1 +3.1730 iter: 16 00:36:59 -5.43 -3.52 -513.202826 3 1 +3.2123 iter: 17 00:37:54 -5.20 -3.30 -513.200343 3 1 +3.1953 iter: 18 00:38:49 -5.24 -3.68 -513.201098 2 1 +3.2416 iter: 19 00:39:44 -5.50 -3.76 -513.199316 2 1 +3.1213 iter: 20 00:40:39 -5.77 -3.75 -513.200117 2 1 +3.1362 iter: 21 00:41:34 -5.67 -3.79 -513.201109 2 1 +3.1615 iter: 22 00:42:29 -5.53 -3.76 -513.199410 2 1 +3.1145 iter: 23 00:43:24 -5.15 -3.79 -513.201865 2 1 +3.1808 iter: 24 00:44:18 -5.82 -3.79 -513.202064 2 1 +3.1921 iter: 25 00:45:13 -5.78 -3.77 -513.203055 2 1 +3.1384 iter: 26 00:46:08 -5.71 -3.51 -513.202394 2 1 +3.1979 iter: 27 00:47:03 -6.02 -3.77 -513.202455 2 1 +3.2020 iter: 28 00:47:58 -5.32 -3.78 -513.204933 2 1 +3.2944 iter: 29 00:48:53 -5.12 -3.72 -513.202607 2 1 +3.1381 iter: 30 00:49:48 -5.73 -3.56 -513.202367 2 1 +3.1906 iter: 31 00:50:43 -6.60 -3.73 -513.202484 2 1 +3.1989 iter: 32 00:51:38 -6.34 -3.77 -513.203180 2 1 +3.2303 iter: 33 00:52:32 -5.77 -3.74 -513.201751 2 1 +3.1460 iter: 34 00:53:27 -5.31 -3.85 -513.200862 2 1 +3.0327 iter: 35 00:54:22 -5.76 -3.77 -513.201533 2 1 +3.1094 iter: 36 00:55:17 -5.88 -3.86 -513.201914 2 1 +3.1210 iter: 37 00:56:12 -6.24 -3.82 -513.202343 2 1 +3.1411 iter: 38 00:57:07 -6.30 -3.73 -513.201699 2 1 +3.1102 iter: 39 00:58:02 -6.42 -3.88 -513.201607 2 1 +3.1133 iter: 40 00:58:57 -6.27 -3.86 -513.202087 2 1 +3.1399 iter: 41 00:59:52 -5.93 -3.86 -513.202654 2 1 +3.1626 iter: 42 01:00:47 -6.34 -3.80 -513.202804 2 1 +3.1672 iter: 43 01:01:42 -6.02 -3.78 -513.202445 2 1 +3.1419 iter: 44 01:02:37 -6.16 -3.80 -513.202628 2 1 +3.1419 iter: 45 01:03:31 -6.31 -3.75 -513.202437 2 1 +3.1336 iter: 46 01:04:26 -6.53 -3.85 -513.202468 2 1 +3.1317 iter: 47 01:05:21 -6.76 -3.90 -513.202476 2 1 +3.1235 iter: 48 01:06:16 -6.56 -3.88 -513.202908 2 1 +3.1498 iter: 49 01:07:11 -6.36 -3.76 -513.202582 2 1 +3.1319 iter: 50 01:08:06 -6.17 -4.01 -513.202650 2 1 +3.1347 Converged after 50 iterations. Dipole moment: (-57.210638, -50.020785, -0.248075) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.137621) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001367) 1 O ( 0.000000, 0.000000, 0.013554) 2 O ( 0.000000, 0.000000, -0.017132) 3 O ( 0.000000, 0.000000, -0.017173) 4 O ( 0.000000, 0.000000, -0.007256) 5 O ( 0.000000, 0.000000, 0.006977) 6 O ( 0.000000, 0.000000, -0.003769) 7 O ( 0.000000, 0.000000, -0.003811) 8 O ( 0.000000, 0.000000, -0.017908) 9 O ( 0.000000, 0.000000, -0.011238) 10 O ( 0.000000, 0.000000, 0.001293) 11 O ( 0.000000, 0.000000, 0.001182) 12 O ( 0.000000, 0.000000, 0.179547) 13 O ( 0.000000, 0.000000, -0.001811) 14 O ( 0.000000, 0.000000, -0.011840) 15 O ( 0.000000, 0.000000, 0.020324) 16 O ( 0.000000, 0.000000, -0.018746) 17 O ( 0.000000, 0.000000, -0.018839) 18 O ( 0.000000, 0.000000, -0.002008) 19 O ( 0.000000, 0.000000, 0.005053) 20 O ( 0.000000, 0.000000, -0.002854) 21 O ( 0.000000, 0.000000, -0.002796) 22 O ( 0.000000, 0.000000, 0.003259) 23 O ( 0.000000, 0.000000, 0.059866) 24 O ( 0.000000, 0.000000, -0.000491) 25 O ( 0.000000, 0.000000, -0.000363) 26 O ( 0.000000, 0.000000, 0.125798) 27 O ( 0.000000, 0.000000, 0.042734) 28 O ( 0.000000, 0.000000, 0.042834) 29 O ( 0.000000, 0.000000, -0.010015) 30 O ( 0.000000, 0.000000, 0.012465) 31 O ( 0.000000, 0.000000, -0.006231) 32 O ( 0.000000, 0.000000, -0.006286) 33 O ( 0.000000, 0.000000, -0.010990) 34 O ( 0.000000, 0.000000, 0.004164) 35 O ( 0.000000, 0.000000, -0.000405) 36 O ( 0.000000, 0.000000, -0.000481) 37 O ( 0.000000, 0.000000, 0.066464) 38 O ( 0.000000, 0.000000, -0.011757) 39 O ( 0.000000, 0.000000, -0.001238) 40 O ( 0.000000, 0.000000, -0.001013) 41 O ( 0.000000, 0.000000, -0.018210) 42 O ( 0.000000, 0.000000, -0.022547) 43 O ( 0.000000, 0.000000, -0.022185) 44 O ( 0.000000, 0.000000, 0.056718) 45 O ( 0.000000, 0.000000, 0.169952) 46 O ( 0.000000, 0.000000, 0.049483) 47 Ru ( 0.000000, 0.000000, -0.049227) 48 Ru ( 0.000000, 0.000000, 0.769684) 49 Ru ( 0.000000, 0.000000, -0.113232) 50 Ru ( 0.000000, 0.000000, 0.082531) 51 Ru ( 0.000000, 0.000000, -0.184660) 52 Ru ( 0.000000, 0.000000, 0.172234) 53 Ru ( 0.000000, 0.000000, -0.668613) 54 Ru ( 0.000000, 0.000000, 0.593821) 55 Ru ( 0.000000, 0.000000, -0.455074) 56 Ru ( 0.000000, 0.000000, 0.729860) 57 Ru ( 0.000000, 0.000000, -0.130373) 58 Ru ( 0.000000, 0.000000, 0.038051) 59 Ru ( 0.000000, 0.000000, -0.076972) 60 Ru ( 0.000000, 0.000000, -0.213176) 61 Ru ( 0.000000, 0.000000, -0.089358) 62 Ru ( 0.000000, 0.000000, -0.373209) 63 Ru ( 0.000000, 0.000000, -0.046413) 64 Ru ( 0.000000, 0.000000, 0.043991) 65 Ru ( 0.000000, 0.000000, -0.074946) 66 Ru ( 0.000000, 0.000000, 0.127095) 67 Ru ( 0.000000, 0.000000, 0.032829) 68 O ( 0.000000, 0.000000, -0.020455) 69 O ( 0.000000, 0.000000, -0.001448) 70 Ni ( 0.000000, 0.000000, 0.463068) 71 Ni ( 0.000000, 0.000000, 0.578658) 72 Ni ( 0.000000, 0.000000, 1.159380) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.127295 Potential: -540.040986 External: +0.000000 XC: -384.806165 Entropy (-ST): -0.406679 Local: +23.720545 -------------------------- Free energy: -513.405990 Extrapolated: -513.202650 Dipole-layer corrected work functions: 5.655517, 6.408156 eV Spin contamination: 3.131961 electrons Fermi level: -6.03184 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16907 0.31320 -6.01903 0.14544 0 338 -6.11333 0.27871 -6.00154 0.11766 0 339 -6.08192 0.24379 -5.96644 0.07094 0 340 -6.06365 0.21797 -5.93035 0.03870 1 337 -6.14914 0.30421 -6.02475 0.15487 1 338 -6.10210 0.26768 -5.95790 0.06187 1 339 -6.04143 0.18261 -5.92783 0.03701 1 340 -6.01274 0.13522 -5.91588 0.02985 No gap Forces in eV/Ang: 0 O 0.00015 0.02028 -0.37567 1 O 0.00055 -0.02274 0.33318 2 O -0.50360 0.01996 -0.68467 3 O 0.50421 0.01992 -0.68408 4 O 0.00084 -0.02575 0.01714 5 O 0.00109 0.10671 0.57597 6 O 0.00394 0.01339 -0.06786 7 O -0.00476 0.01422 -0.06996 8 O -0.00304 0.03096 0.01492 9 O 0.00561 0.00056 -0.00371 10 O 0.00026 0.01615 0.00573 11 O -0.00315 0.01016 0.00871 12 O 0.00548 0.01942 -0.00949 13 O -0.00108 -0.00628 0.02909 14 O 0.00024 -0.00634 -0.30805 15 O 0.00058 0.02915 0.58176 16 O -0.49856 -0.02190 -0.69019 17 O 0.49856 -0.02150 -0.69057 18 O 0.00063 -0.00125 -0.02030 19 O 0.00168 -0.00486 0.63936 20 O 0.01435 -0.00611 -0.07294 21 O -0.01470 -0.00490 -0.07263 22 O 0.00245 -0.01648 -0.01689 23 O -0.00024 -0.01129 0.04725 24 O 0.00730 -0.00170 0.00377 25 O -0.00573 -0.00913 0.00473 26 O 0.00634 -0.00064 -0.07710 27 O 0.02654 0.01215 0.06730 28 O -0.04321 0.00090 0.05507 29 O 0.00075 0.00379 -0.35818 30 O 0.00048 0.01745 0.39662 31 O -0.50378 0.00002 -0.69685 32 O 0.50315 0.00020 -0.69721 33 O -0.00194 0.02972 -0.00757 34 O 0.00070 0.04598 0.54050 35 O 0.00486 0.02331 -0.09226 36 O -0.00539 0.02158 -0.09164 37 O -0.00122 -0.01029 -0.00733 38 O -0.00082 0.03054 -0.02982 39 O 0.00512 -0.03105 -0.00519 40 O -0.00679 -0.02284 -0.00025 41 O -0.00079 0.02448 0.05231 42 O -0.03294 -0.03673 0.01517 43 O 0.05967 -0.03486 0.00621 44 O 0.00015 0.09298 1.44998 45 O -0.00016 -0.01733 1.34653 46 O 0.00067 -0.09029 1.48289 47 Ru 0.00010 -0.01427 1.71804 48 Ru -0.00077 -0.04218 -2.50216 49 Ru -0.00176 -0.01423 0.24197 50 Ru 0.00055 -0.00564 -0.24774 51 Ru 0.00148 0.01319 -0.02194 52 Ru -0.00428 0.04237 -0.04722 53 Ru -0.01418 0.00005 0.01587 54 Ru 0.00059 0.03930 0.04550 55 Ru -0.00017 -0.00169 1.63768 56 Ru -0.00036 0.03857 -2.50144 57 Ru -0.00163 0.00421 0.19673 58 Ru -0.00164 -0.04246 -0.29285 59 Ru 0.00027 -0.01372 0.00585 60 Ru 0.00422 -0.03786 -0.04390 61 Ru -0.00029 0.02107 1.69765 62 Ru -0.00000 -0.00285 -2.27032 63 Ru 0.00014 0.02067 0.03822 64 Ru -0.00156 0.01927 -0.33470 65 Ru -0.00310 -0.02906 -0.02512 66 Ru 0.00562 -0.03328 0.03704 67 Ru 0.00998 0.02334 -0.05608 68 O -0.00197 0.03650 0.17267 69 O 0.00643 -0.00134 0.04429 70 Ni -0.01155 -0.05888 -0.00438 71 Ni -0.00106 0.01567 0.01602 72 Ni 0.00854 -0.04212 0.00294 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197261 0.017019 20.145637 ( 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 -0.001154 0.013346 23.390221 ( 0.0000, 0.0000, 0.0000) 9 O 3.197837 0.000881 22.626727 ( 0.0000, 0.0000, 0.0000) 10 O 1.235256 1.568880 21.427084 ( 0.0000, 0.0000, 0.0000) 11 O 5.159226 1.568944 21.426326 ( 0.0000, 0.0000, 0.0000) 12 O 0.000032 0.052249 25.904667 ( 0.0000, 0.0000, 0.0000) 13 O 4.416033 1.495236 24.743626 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197602 3.132843 20.152520 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001902 3.132475 23.396496 ( 0.0000, 0.0000, 0.0000) 23 O 3.197190 3.134334 22.574835 ( 0.0000, 0.0000, 0.0000) 24 O 1.242146 4.674679 21.414872 ( 0.0000, 0.0000, 0.0000) 25 O 5.153199 4.672875 21.412549 ( 0.0000, 0.0000, 0.0000) 26 O -0.005822 2.972031 25.913275 ( 0.0000, 0.0000, 0.0000) 27 O 4.410707 4.701043 24.724114 ( 0.0000, 0.0000, 0.0000) 28 O 1.979641 4.702983 24.721806 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197180 6.215298 20.141251 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.016592 6.260313 23.293176 ( 0.0000, 0.0000, 0.0000) 38 O 3.197803 6.225181 22.660641 ( 0.0000, 0.0000, 0.0000) 39 O 1.251784 7.788365 21.395396 ( 0.0000, 0.0000, 0.0000) 40 O 5.142211 7.789765 21.393358 ( 0.0000, 0.0000, 0.0000) 41 O -0.001550 6.242571 25.746553 ( 0.0000, 0.0000, 0.0000) 42 O 4.397625 7.740057 24.753719 ( 0.0000, 0.0000, 0.0000) 43 O 1.994218 7.738649 24.748919 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000681 0.008382 21.456476 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197240 1.581561 21.384859 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195853 -0.036895 24.481846 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002084 1.533815 24.888336 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000279 3.121966 21.481538 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198268 4.706237 21.436436 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000022 6.233826 21.445034 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197711 7.738387 21.417311 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195795 6.154548 25.117623 ( 0.0000, 0.0000, 0.0000) 68 O 3.196976 6.183154 26.788619 ( 0.0000, 0.0000, 0.0000) 69 O 1.975093 1.495366 24.742947 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.002192 7.720937 24.604926 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002459 4.767479 24.608020 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.195239 3.122970 24.510036 ( 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 01:10:35 -2.05 +inf -513.288650 3 1 +3.1522 iter: 2 01:11:30 -2.90 -2.66 -513.529634 3 1 +3.5799 iter: 3 01:12:25 -3.38 -2.36 -513.248004 3 1 +3.2616 iter: 4 01:13:21 -4.10 -2.83 -513.220640 3 1 +3.4518 iter: 5 01:14:15 -4.28 -3.16 -513.217145 2 1 +3.5234 iter: 6 01:15:10 -4.60 -3.31 -513.217107 3 1 +3.5293 iter: 7 01:16:05 -5.00 -3.34 -513.221575 3 1 +3.6087 iter: 8 01:17:00 -5.14 -3.15 -513.220126 3 1 +3.6201 iter: 9 01:17:55 -5.45 -3.38 -513.220367 2 1 +3.6566 iter: 10 01:18:50 -5.02 -3.42 -513.227835 2 1 +3.8268 iter: 11 01:19:45 -4.05 -3.43 -513.214157 2 1 +2.9431 iter: 12 01:20:40 -4.47 -3.28 -513.212517 2 1 +3.3257 iter: 13 01:21:35 -5.41 -3.44 -513.213364 2 1 +3.3157 iter: 14 01:22:30 -5.45 -3.32 -513.212046 2 1 +3.3160 iter: 15 01:23:25 -5.33 -3.52 -513.211936 3 1 +3.3564 iter: 16 01:24:20 -5.36 -3.59 -513.211977 2 1 +3.3600 iter: 17 01:25:15 -5.74 -3.68 -513.212282 2 1 +3.3847 iter: 18 01:26:10 -5.54 -3.75 -513.212409 2 1 +3.3549 iter: 19 01:27:05 -5.02 -3.64 -513.212962 3 1 +3.4199 iter: 20 01:28:00 -5.66 -3.81 -513.214059 2 1 +3.4621 iter: 21 01:28:55 -6.24 -3.83 -513.213225 2 1 +3.4278 iter: 22 01:29:50 -6.12 -3.89 -513.213710 2 1 +3.4368 iter: 23 01:30:45 -5.96 -3.97 -513.212764 2 1 +3.4171 iter: 24 01:31:40 -5.91 -3.90 -513.212670 2 1 +3.4046 iter: 25 01:32:35 -5.97 -3.77 -513.212322 2 1 +3.3686 iter: 26 01:33:30 -6.37 -3.73 -513.212263 2 1 +3.3495 iter: 27 01:34:25 -6.16 -3.76 -513.212169 2 1 +3.3076 iter: 28 01:35:20 -5.95 -3.72 -513.212099 3 1 +3.3730 iter: 29 01:36:15 -6.15 -3.80 -513.212150 2 1 +3.3717 iter: 30 01:37:10 -6.19 -4.01 -513.211776 2 1 +3.3632 Converged after 30 iterations. Dipole moment: (-57.284782, -49.814242, -0.248567) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.381165) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000791) 1 O ( 0.000000, 0.000000, 0.014387) 2 O ( 0.000000, 0.000000, -0.017617) 3 O ( 0.000000, 0.000000, -0.017654) 4 O ( 0.000000, 0.000000, -0.006799) 5 O ( 0.000000, 0.000000, 0.006808) 6 O ( 0.000000, 0.000000, -0.003768) 7 O ( 0.000000, 0.000000, -0.003819) 8 O ( 0.000000, 0.000000, -0.017981) 9 O ( 0.000000, 0.000000, -0.011579) 10 O ( 0.000000, 0.000000, 0.001247) 11 O ( 0.000000, 0.000000, 0.001162) 12 O ( 0.000000, 0.000000, 0.177460) 13 O ( 0.000000, 0.000000, 0.001071) 14 O ( 0.000000, 0.000000, -0.011538) 15 O ( 0.000000, 0.000000, 0.022891) 16 O ( 0.000000, 0.000000, -0.019489) 17 O ( 0.000000, 0.000000, -0.019572) 18 O ( 0.000000, 0.000000, -0.001361) 19 O ( 0.000000, 0.000000, 0.004864) 20 O ( 0.000000, 0.000000, -0.002940) 21 O ( 0.000000, 0.000000, -0.002889) 22 O ( 0.000000, 0.000000, 0.004891) 23 O ( 0.000000, 0.000000, 0.066676) 24 O ( 0.000000, 0.000000, -0.000375) 25 O ( 0.000000, 0.000000, -0.000259) 26 O ( 0.000000, 0.000000, 0.123815) 27 O ( 0.000000, 0.000000, 0.044949) 28 O ( 0.000000, 0.000000, 0.044585) 29 O ( 0.000000, 0.000000, -0.009712) 30 O ( 0.000000, 0.000000, 0.012935) 31 O ( 0.000000, 0.000000, -0.006649) 32 O ( 0.000000, 0.000000, -0.006690) 33 O ( 0.000000, 0.000000, -0.009701) 34 O ( 0.000000, 0.000000, 0.004119) 35 O ( 0.000000, 0.000000, -0.000485) 36 O ( 0.000000, 0.000000, -0.000521) 37 O ( 0.000000, 0.000000, 0.072802) 38 O ( 0.000000, 0.000000, -0.009724) 39 O ( 0.000000, 0.000000, -0.001336) 40 O ( 0.000000, 0.000000, -0.001001) 41 O ( 0.000000, 0.000000, -0.016651) 42 O ( 0.000000, 0.000000, -0.021757) 43 O ( 0.000000, 0.000000, -0.022183) 44 O ( 0.000000, 0.000000, 0.067981) 45 O ( 0.000000, 0.000000, 0.172229) 46 O ( 0.000000, 0.000000, 0.061340) 47 Ru ( 0.000000, 0.000000, -0.049875) 48 Ru ( 0.000000, 0.000000, 0.794464) 49 Ru ( 0.000000, 0.000000, -0.116983) 50 Ru ( 0.000000, 0.000000, 0.082743) 51 Ru ( 0.000000, 0.000000, -0.185217) 52 Ru ( 0.000000, 0.000000, 0.182040) 53 Ru ( 0.000000, 0.000000, -0.665759) 54 Ru ( 0.000000, 0.000000, 0.585623) 55 Ru ( 0.000000, 0.000000, -0.466388) 56 Ru ( 0.000000, 0.000000, 0.760391) 57 Ru ( 0.000000, 0.000000, -0.131882) 58 Ru ( 0.000000, 0.000000, 0.040599) 59 Ru ( 0.000000, 0.000000, -0.072571) 60 Ru ( 0.000000, 0.000000, -0.183284) 61 Ru ( 0.000000, 0.000000, -0.097499) 62 Ru ( 0.000000, 0.000000, -0.336774) 63 Ru ( 0.000000, 0.000000, -0.052814) 64 Ru ( 0.000000, 0.000000, 0.043215) 65 Ru ( 0.000000, 0.000000, -0.079656) 66 Ru ( 0.000000, 0.000000, 0.135846) 67 Ru ( 0.000000, 0.000000, 0.033414) 68 O ( 0.000000, 0.000000, -0.019598) 69 O ( 0.000000, 0.000000, 0.000841) 70 Ni ( 0.000000, 0.000000, 0.472387) 71 Ni ( 0.000000, 0.000000, 0.605866) 72 Ni ( 0.000000, 0.000000, 1.184635) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.998756 Potential: -539.958235 External: +0.000000 XC: -384.766538 Entropy (-ST): -0.401661 Local: +23.715072 -------------------------- Free energy: -513.412607 Extrapolated: -513.211776 Dipole-layer corrected work functions: 5.649659, 6.403789 eV Spin contamination: 3.078873 electrons Fermi level: -6.02672 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16615 0.31402 -6.01342 0.14463 0 338 -6.11382 0.28364 -5.98460 0.10033 0 339 -6.07999 0.24790 -5.95637 0.06557 0 340 -6.06337 0.22515 -5.92391 0.03781 1 337 -6.14617 0.30533 -6.00548 0.13179 1 338 -6.10337 0.27414 -5.94774 0.05695 1 339 -6.04270 0.19307 -5.91931 0.03483 1 340 -6.01053 0.13992 -5.90032 0.02464 No gap Forces in eV/Ang: 0 O 0.00014 0.01973 -0.37553 1 O 0.00035 -0.04068 0.29840 2 O -0.50775 0.02602 -0.68484 3 O 0.50818 0.02597 -0.68444 4 O 0.00007 -0.03272 -0.00932 5 O -0.00015 0.11090 0.58347 6 O 0.00639 0.01381 -0.07742 7 O -0.00677 0.01450 -0.07806 8 O -0.00140 0.00312 0.00475 9 O -0.00157 0.00205 0.00991 10 O -0.00306 0.00146 0.00270 11 O 0.00643 0.00272 0.00166 12 O -0.00813 -0.01962 0.01283 13 O 0.00245 -0.01714 0.03510 14 O 0.00042 -0.00933 -0.30833 15 O 0.00023 0.03447 0.57383 16 O -0.50117 -0.02782 -0.68922 17 O 0.50114 -0.02751 -0.68957 18 O -0.00172 -0.00777 -0.02369 19 O 0.00156 -0.00851 0.64881 20 O 0.01624 -0.00714 -0.07924 21 O -0.01661 -0.00659 -0.07894 22 O 0.00230 0.00406 0.01426 23 O 0.00118 -0.00797 0.00656 24 O 0.00362 -0.01038 -0.00406 25 O -0.00519 -0.00786 -0.00409 26 O 0.00307 -0.00899 0.01928 27 O -0.00581 0.02859 0.09527 28 O 0.01388 0.02414 0.08476 29 O 0.00093 0.00454 -0.35760 30 O 0.00090 0.02690 0.35365 31 O -0.49112 -0.00018 -0.69919 32 O 0.49063 0.00003 -0.69944 33 O 0.00299 0.03372 0.00289 34 O -0.00115 0.02967 0.51647 35 O 0.00513 0.02682 -0.09338 36 O -0.00556 0.02554 -0.09309 37 O 0.00140 0.01142 -0.00165 38 O 0.00140 -0.01011 -0.05759 39 O -0.00036 0.00223 0.00006 40 O 0.00303 -0.00023 -0.00082 41 O 0.00518 0.03403 0.02801 42 O -0.02202 -0.01739 0.01358 43 O 0.02692 -0.01672 0.01499 44 O 0.00010 0.10574 1.47832 45 O -0.00011 -0.00980 1.35307 46 O 0.00031 -0.11094 1.51687 47 Ru 0.00009 -0.00661 1.71885 48 Ru -0.00034 -0.03431 -2.53602 49 Ru -0.00125 0.00644 0.23551 50 Ru 0.00010 -0.00299 -0.23759 51 Ru 0.00199 0.00922 0.00202 52 Ru 0.00229 0.00542 -0.00320 53 Ru 0.00332 0.01535 0.02014 54 Ru 0.00078 0.01242 -0.05272 55 Ru -0.00014 -0.00173 1.63890 56 Ru -0.00021 0.03115 -2.54925 57 Ru -0.00065 0.00036 0.18031 58 Ru -0.00194 -0.05124 -0.29627 59 Ru 0.00065 0.00559 -0.01256 60 Ru -0.00332 -0.03100 -0.00219 61 Ru -0.00024 0.01357 1.69632 62 Ru -0.00002 -0.00285 -2.28809 63 Ru -0.00161 0.01202 -0.01664 64 Ru -0.00143 0.02685 -0.33978 65 Ru 0.00166 -0.00660 0.03379 66 Ru -0.00287 0.03251 -0.00633 67 Ru -0.00342 -0.00114 -0.04934 68 O -0.00611 0.02429 0.07355 69 O 0.00601 -0.01926 0.04351 70 Ni 0.00665 0.00850 0.01269 71 Ni -0.00008 -0.04771 0.00445 72 Ni 0.00206 0.00290 0.04555 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197935 0.022571 20.143979 ( 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 -0.001623 0.018304 23.394404 ( 0.0000, 0.0000, 0.0000) 9 O 3.200365 -0.001459 22.623448 ( 0.0000, 0.0000, 0.0000) 10 O 1.235906 1.570641 21.429289 ( 0.0000, 0.0000, 0.0000) 11 O 5.158654 1.570226 21.429728 ( 0.0000, 0.0000, 0.0000) 12 O -0.005112 0.041226 25.915052 ( 0.0000, 0.0000, 0.0000) 13 O 4.415343 1.486522 24.757808 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198205 3.131719 20.149068 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002358 3.129051 23.403078 ( 0.0000, 0.0000, 0.0000) 23 O 3.196668 3.135358 22.581237 ( 0.0000, 0.0000, 0.0000) 24 O 1.242558 4.672384 21.412853 ( 0.0000, 0.0000, 0.0000) 25 O 5.153232 4.670022 21.411861 ( 0.0000, 0.0000, 0.0000) 26 O 0.000914 2.960414 25.924224 ( 0.0000, 0.0000, 0.0000) 27 O 4.413179 4.707389 24.757545 ( 0.0000, 0.0000, 0.0000) 28 O 1.977224 4.708521 24.752139 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196884 6.214514 20.133686 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.014555 6.261355 23.284714 ( 0.0000, 0.0000, 0.0000) 38 O 3.198528 6.225327 22.647253 ( 0.0000, 0.0000, 0.0000) 39 O 1.252477 7.786195 21.387987 ( 0.0000, 0.0000, 0.0000) 40 O 5.142551 7.787670 21.389220 ( 0.0000, 0.0000, 0.0000) 41 O -0.001473 6.260661 25.761574 ( 0.0000, 0.0000, 0.0000) 42 O 4.393917 7.727958 24.755808 ( 0.0000, 0.0000, 0.0000) 43 O 1.999695 7.729575 24.748520 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000298 0.008425 21.456986 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197138 1.584548 21.383493 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195896 -0.044885 24.479275 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002479 1.525581 24.904689 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000287 3.120064 21.488225 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198579 4.703249 21.430750 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000010 6.231073 21.438961 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198592 7.736605 21.413658 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196123 6.154667 25.148553 ( 0.0000, 0.0000, 0.0000) 68 O 3.195558 6.204118 26.822656 ( 0.0000, 0.0000, 0.0000) 69 O 1.975871 1.483567 24.759812 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003773 7.716315 24.603505 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002371 4.779431 24.621515 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.195757 3.117962 24.515140 ( 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 01:39:39 -1.63 +inf -517.021824 4 1 +2.1684 iter: 2 01:40:34 -1.70 -1.83 -554.015764 3 1 -0.2524 iter: 3 01:41:29 -1.94 -1.34 -513.711677 4 1 +1.9512 iter: 4 01:42:24 -2.98 -2.26 -513.161560 3 1 +2.5855 iter: 5 01:43:19 -3.68 -2.75 -513.173839 3 1 +2.8332 iter: 6 01:44:14 -3.57 -2.80 -513.215616 3 1 +3.5956 iter: 7 01:45:08 -3.59 -2.89 -513.224588 2 1 +3.7025 iter: 8 01:46:04 -4.02 -2.97 -513.237136 3 1 +4.0705 iter: 9 01:46:58 -4.55 -2.94 -513.221259 2 1 +3.9398 iter: 10 01:47:53 -4.67 -3.13 -513.229077 3 1 +4.0734 iter: 11 01:48:48 -4.44 -3.15 -513.218186 2 1 +3.9006 iter: 12 01:49:43 -4.23 -3.18 -513.224338 3 1 +3.9967 iter: 13 01:50:38 -4.27 -3.23 -513.240946 3 1 +4.2058 iter: 14 01:51:33 -3.90 -3.25 -513.266260 2 1 +4.4702 iter: 15 01:52:28 -4.36 -3.17 -513.270879 2 1 +4.4797 iter: 16 01:53:23 -4.28 -3.20 -513.283098 2 1 +4.4521 iter: 17 01:54:18 -4.64 -3.08 -513.280979 2 1 +4.4750 iter: 18 01:55:13 -4.77 -3.22 -513.285274 2 1 +4.4659 iter: 19 01:56:08 -4.45 -3.19 -513.295836 2 1 +4.4409 iter: 20 01:57:03 -4.04 -3.14 -513.307012 2 1 +4.3903 iter: 21 01:57:58 -4.30 -3.07 -513.309408 3 1 +4.3794 iter: 22 01:58:53 -4.67 -3.05 -513.308549 3 1 +4.3510 iter: 23 01:59:48 -4.80 -3.06 -513.307112 2 1 +4.3654 iter: 24 02:00:43 -4.58 -2.99 -513.309043 2 1 +4.2556 iter: 25 02:01:37 -4.46 -2.86 -513.288848 3 1 +4.3103 iter: 26 02:02:32 -4.85 -3.09 -513.289530 2 1 +4.3048 iter: 27 02:03:27 -4.78 -3.11 -513.288226 3 1 +4.2918 iter: 28 02:04:22 -4.49 -3.19 -513.293136 2 1 +4.2013 iter: 29 02:05:17 -4.92 -3.09 -513.286755 2 1 +4.2629 iter: 30 02:06:13 -5.01 -3.31 -513.285831 2 1 +4.2379 iter: 31 02:07:08 -4.90 -3.38 -513.285663 2 1 +4.2284 iter: 32 02:08:03 -5.01 -3.47 -513.286522 2 1 +4.2070 iter: 33 02:08:57 -5.40 -3.42 -513.286825 2 1 +4.2390 iter: 34 02:09:52 -5.40 -3.50 -513.286139 2 1 +4.2144 iter: 35 02:10:48 -5.55 -3.61 -513.286444 2 1 +4.2086 iter: 36 02:11:42 -4.94 -3.62 -513.289116 2 1 +4.1740 iter: 37 02:12:38 -5.22 -3.50 -513.288639 2 1 +4.2011 iter: 38 02:13:33 -5.31 -3.52 -513.290152 2 1 +4.1620 iter: 39 02:14:28 -5.34 -3.46 -513.291525 2 1 +4.1423 iter: 40 02:15:22 -5.31 -3.22 -513.287402 2 1 +4.1685 iter: 41 02:16:17 -4.92 -3.60 -513.286218 2 1 +4.1810 iter: 42 02:17:12 -5.85 -3.55 -513.285916 2 1 +4.1783 iter: 43 02:18:07 -5.43 -3.60 -513.285162 2 1 +4.1633 iter: 44 02:19:02 -5.59 -3.78 -513.286102 2 1 +4.1790 iter: 45 02:19:57 -5.70 -3.68 -513.285247 2 1 +4.1650 iter: 46 02:20:52 -5.77 -3.95 -513.285606 2 1 +4.1685 iter: 47 02:21:47 -5.51 -4.06 -513.286387 2 1 +4.1695 iter: 48 02:22:41 -5.11 -3.99 -513.288110 2 1 +4.1650 iter: 49 02:23:36 -5.72 -3.75 -513.287005 2 1 +4.1637 iter: 50 02:24:31 -5.81 -3.81 -513.286217 2 1 +4.1698 iter: 51 02:25:26 -6.09 -4.04 -513.286311 2 1 +4.1687 Converged after 51 iterations. Dipole moment: (-57.402247, -49.246428, -0.255434) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.167177) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002956) 1 O ( 0.000000, 0.000000, 0.030111) 2 O ( 0.000000, 0.000000, -0.020718) 3 O ( 0.000000, 0.000000, -0.020761) 4 O ( 0.000000, 0.000000, -0.007848) 5 O ( 0.000000, 0.000000, 0.008160) 6 O ( 0.000000, 0.000000, -0.003755) 7 O ( 0.000000, 0.000000, -0.003831) 8 O ( 0.000000, 0.000000, -0.018823) 9 O ( 0.000000, 0.000000, -0.012495) 10 O ( 0.000000, 0.000000, -0.000105) 11 O ( 0.000000, 0.000000, -0.000120) 12 O ( 0.000000, 0.000000, 0.173287) 13 O ( 0.000000, 0.000000, 0.002761) 14 O ( 0.000000, 0.000000, -0.010149) 15 O ( 0.000000, 0.000000, 0.026987) 16 O ( 0.000000, 0.000000, -0.021833) 17 O ( 0.000000, 0.000000, -0.021911) 18 O ( 0.000000, 0.000000, 0.000578) 19 O ( 0.000000, 0.000000, 0.006633) 20 O ( 0.000000, 0.000000, -0.003404) 21 O ( 0.000000, 0.000000, -0.003356) 22 O ( 0.000000, 0.000000, 0.001575) 23 O ( 0.000000, 0.000000, 0.068666) 24 O ( 0.000000, 0.000000, -0.002324) 25 O ( 0.000000, 0.000000, -0.002192) 26 O ( 0.000000, 0.000000, 0.116116) 27 O ( 0.000000, 0.000000, 0.047419) 28 O ( 0.000000, 0.000000, 0.046427) 29 O ( 0.000000, 0.000000, -0.012686) 30 O ( 0.000000, 0.000000, 0.028100) 31 O ( 0.000000, 0.000000, -0.022038) 32 O ( 0.000000, 0.000000, -0.022090) 33 O ( 0.000000, 0.000000, -0.008556) 34 O ( 0.000000, 0.000000, 0.006189) 35 O ( 0.000000, 0.000000, -0.002553) 36 O ( 0.000000, 0.000000, -0.002547) 37 O ( 0.000000, 0.000000, 0.074341) 38 O ( 0.000000, 0.000000, -0.013987) 39 O ( 0.000000, 0.000000, -0.001829) 40 O ( 0.000000, 0.000000, -0.001231) 41 O ( 0.000000, 0.000000, 0.028267) 42 O ( 0.000000, 0.000000, -0.020702) 43 O ( 0.000000, 0.000000, -0.022152) 44 O ( 0.000000, 0.000000, 0.169666) 45 O ( 0.000000, 0.000000, 0.164755) 46 O ( 0.000000, 0.000000, 0.161584) 47 Ru ( 0.000000, 0.000000, -0.288443) 48 Ru ( 0.000000, 0.000000, 0.691834) 49 Ru ( 0.000000, 0.000000, -0.189788) 50 Ru ( 0.000000, 0.000000, 0.111582) 51 Ru ( 0.000000, 0.000000, -0.205555) 52 Ru ( 0.000000, 0.000000, 0.203268) 53 Ru ( 0.000000, 0.000000, -0.687940) 54 Ru ( 0.000000, 0.000000, 0.559423) 55 Ru ( 0.000000, 0.000000, -0.315666) 56 Ru ( 0.000000, 0.000000, 0.627991) 57 Ru ( 0.000000, 0.000000, -0.122078) 58 Ru ( 0.000000, 0.000000, 0.067302) 59 Ru ( 0.000000, 0.000000, -0.110616) 60 Ru ( 0.000000, 0.000000, -0.214432) 61 Ru ( 0.000000, 0.000000, -0.317963) 62 Ru ( 0.000000, 0.000000, 0.693098) 63 Ru ( 0.000000, 0.000000, -0.109724) 64 Ru ( 0.000000, 0.000000, 0.073864) 65 Ru ( 0.000000, 0.000000, -0.114434) 66 Ru ( 0.000000, 0.000000, 0.186673) 67 Ru ( 0.000000, 0.000000, 0.025966) 68 O ( 0.000000, 0.000000, -0.020962) 69 O ( 0.000000, 0.000000, 0.001859) 70 Ni ( 0.000000, 0.000000, 0.500913) 71 Ni ( 0.000000, 0.000000, 0.665472) 72 Ni ( 0.000000, 0.000000, 1.219116) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.566891 Potential: -540.503794 External: +0.000000 XC: -384.869675 Entropy (-ST): -0.351329 Local: +23.695932 -------------------------- Free energy: -513.461976 Extrapolated: -513.286311 Dipole-layer corrected work functions: 5.628583, 6.403546 eV Spin contamination: 3.379826 electrons Fermi level: -6.01606 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17840 0.32085 -6.01746 0.16900 0 338 -6.13246 0.30372 -5.93216 0.05245 0 339 -6.11080 0.28976 -5.92124 0.04351 0 340 -6.08226 0.26328 -5.86070 0.01427 1 337 -6.14319 0.30902 -5.93386 0.05397 1 338 -6.12122 0.29707 -5.90456 0.03236 1 339 -6.07880 0.25937 -5.87367 0.01826 1 340 -6.00650 0.15078 -5.85684 0.01325 No gap Forces in eV/Ang: 0 O 0.00010 0.01407 -0.35598 1 O -0.00003 -0.02258 0.29267 2 O -0.48334 -0.00391 -0.68462 3 O 0.48367 -0.00410 -0.68434 4 O -0.00371 -0.05473 -0.00423 5 O -0.00099 0.10780 0.58425 6 O -0.00478 0.01034 -0.10021 7 O 0.00475 0.01048 -0.09890 8 O -0.00161 -0.05339 -0.02668 9 O -0.02357 0.03725 0.04821 10 O -0.00056 -0.04322 -0.01161 11 O 0.01258 -0.03155 -0.02289 12 O -0.00316 -0.03591 -0.04445 13 O 0.01673 0.01649 -0.04668 14 O 0.00020 -0.00933 -0.34700 15 O -0.00040 0.04890 0.27882 16 O -0.47148 0.00234 -0.68926 17 O 0.47126 0.00246 -0.68946 18 O -0.00805 0.01200 0.04932 19 O 0.00132 -0.01662 0.68458 20 O 0.00023 -0.00316 -0.09182 21 O -0.00050 -0.00342 -0.09146 22 O 0.00299 0.08219 0.05035 23 O 0.00806 0.00682 -0.08422 24 O -0.00844 -0.01028 0.00222 25 O -0.00034 0.00403 -0.00912 26 O -0.00848 0.00856 0.00828 27 O -0.06006 -0.05054 -0.05757 28 O 0.07778 -0.01911 -0.03230 29 O 0.00093 0.01274 -0.34180 30 O 0.00125 -0.00014 0.32035 31 O -0.49435 -0.00099 -0.68991 32 O 0.49413 -0.00096 -0.68993 33 O 0.01091 -0.01794 0.13706 34 O -0.00299 0.01256 0.46593 35 O 0.02060 0.03074 -0.09713 36 O -0.02078 0.03016 -0.09721 37 O 0.01006 -0.04332 0.12603 38 O -0.00386 -0.09059 0.08902 39 O -0.02351 0.03415 0.05934 40 O 0.02569 0.03358 0.02575 41 O 0.00175 -0.16735 -0.13046 42 O 0.04852 0.11868 -0.01013 43 O -0.10512 0.06899 0.03593 44 O -0.00007 -0.04267 1.60534 45 O -0.00009 -0.02005 1.66682 46 O -0.00022 0.05189 1.68144 47 Ru -0.00012 0.00998 1.68330 48 Ru 0.00020 -0.08779 -2.50773 49 Ru -0.00048 -0.02667 0.27090 50 Ru -0.00039 0.03523 -0.21136 51 Ru 0.00119 -0.00032 0.02318 52 Ru 0.01006 -0.06960 0.05593 53 Ru 0.01777 0.00539 0.07421 54 Ru 0.00382 -0.06186 -0.06324 55 Ru 0.00009 -0.00174 1.67209 56 Ru 0.00049 0.04798 -2.50430 57 Ru 0.00112 -0.02643 0.17024 58 Ru -0.00230 -0.09569 -0.28648 59 Ru 0.00184 0.02086 0.00203 60 Ru -0.00909 0.04239 0.09194 61 Ru -0.00018 -0.00470 1.65514 62 Ru 0.00009 0.03478 -2.53914 63 Ru -0.00363 0.06413 -0.05053 64 Ru -0.00129 0.04290 -0.33960 65 Ru 0.00955 0.04957 0.07895 66 Ru -0.00895 0.07904 -0.04744 67 Ru -0.01300 0.05458 0.18046 68 O -0.01492 -0.03795 -0.17946 69 O -0.01451 0.03368 -0.05840 70 Ni 0.02536 0.08339 0.05986 71 Ni 0.00071 -0.05068 0.05811 72 Ni -0.00379 0.06220 0.10435 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197505 0.018317 20.145255 ( 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 -0.001371 0.015464 23.391828 ( 0.0000, 0.0000, 0.0000) 9 O 3.198603 0.000290 22.626262 ( 0.0000, 0.0000, 0.0000) 10 O 1.235500 1.569240 21.427949 ( 0.0000, 0.0000, 0.0000) 11 O 5.159003 1.569199 21.427621 ( 0.0000, 0.0000, 0.0000) 12 O -0.001609 0.048044 25.907616 ( 0.0000, 0.0000, 0.0000) 13 O 4.415675 1.492794 24.748881 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197799 3.132260 20.151241 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002047 3.131049 23.399106 ( 0.0000, 0.0000, 0.0000) 23 O 3.197022 3.134779 22.576826 ( 0.0000, 0.0000, 0.0000) 24 O 1.242299 4.673770 21.414329 ( 0.0000, 0.0000, 0.0000) 25 O 5.153233 4.671787 21.412431 ( 0.0000, 0.0000, 0.0000) 26 O -0.003738 2.968893 25.916278 ( 0.0000, 0.0000, 0.0000) 27 O 4.411020 4.702779 24.736280 ( 0.0000, 0.0000, 0.0000) 28 O 1.979563 4.704421 24.732544 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197122 6.215363 20.139025 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.015911 6.260169 23.291337 ( 0.0000, 0.0000, 0.0000) 38 O 3.198061 6.224787 22.656087 ( 0.0000, 0.0000, 0.0000) 39 O 1.251838 7.787672 21.393476 ( 0.0000, 0.0000, 0.0000) 40 O 5.142496 7.789055 21.392441 ( 0.0000, 0.0000, 0.0000) 41 O -0.001348 6.248024 25.751281 ( 0.0000, 0.0000, 0.0000) 42 O 4.396365 7.736555 24.754902 ( 0.0000, 0.0000, 0.0000) 43 O 1.995692 7.736046 24.749511 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000576 0.008358 21.456952 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197223 1.582334 21.384775 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195890 -0.039140 24.481716 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002151 1.531048 24.893131 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000278 3.121209 21.483746 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198346 4.705079 21.434613 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000073 6.232808 21.443683 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197993 7.738164 21.416029 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195742 6.154751 25.128660 ( 0.0000, 0.0000, 0.0000) 68 O 3.196403 6.190648 26.800621 ( 0.0000, 0.0000, 0.0000) 69 O 1.975704 1.492078 24.749492 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.002791 7.719925 24.604618 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002372 4.770381 24.613277 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.195623 3.121465 24.512728 ( 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 02:27:55 -1.98 +inf -514.062527 3 1 +3.6730 iter: 2 02:28:51 -2.30 -2.23 -519.827440 3 1 +3.3412 iter: 3 02:29:46 -2.56 -1.67 -513.712207 3 1 +3.4955 iter: 4 02:30:41 -3.29 -2.33 -513.315788 3 1 +3.9022 iter: 5 02:31:35 -3.80 -2.73 -513.285355 3 1 +4.0827 iter: 6 02:32:30 -3.87 -2.88 -513.283378 3 1 +4.1639 iter: 7 02:33:25 -4.46 -2.92 -513.271552 3 1 +4.2284 iter: 8 02:34:20 -4.49 -3.04 -513.269067 3 1 +4.3598 iter: 9 02:35:15 -4.27 -3.13 -513.277964 2 1 +4.5422 iter: 10 02:36:09 -4.30 -3.15 -513.304137 2 1 +4.5123 iter: 11 02:37:04 -4.57 -2.86 -513.281334 2 1 +4.5632 iter: 12 02:37:59 -4.96 -3.11 -513.283801 2 1 +4.5610 iter: 13 02:38:54 -4.89 -3.07 -513.276902 2 1 +4.5368 iter: 14 02:39:49 -5.32 -3.32 -513.276901 2 1 +4.5306 iter: 15 02:40:44 -4.87 -3.31 -513.276690 2 1 +4.4675 iter: 16 02:41:39 -4.21 -3.33 -513.276276 2 1 +4.6126 iter: 17 02:42:34 -3.89 -3.27 -513.285392 2 1 +4.6595 iter: 18 02:43:29 -4.58 -2.97 -513.276705 2 1 +4.6120 iter: 19 02:44:23 -5.05 -3.24 -513.282460 2 1 +4.6234 iter: 20 02:45:18 -4.57 -3.07 -513.291986 2 1 +4.5632 iter: 21 02:46:13 -4.55 -2.92 -513.274360 2 1 +4.5464 iter: 22 02:47:08 -4.93 -3.22 -513.272319 2 1 +4.5144 iter: 23 02:48:03 -4.98 -3.33 -513.270080 2 1 +4.5288 iter: 24 02:48:58 -4.69 -3.38 -513.271931 2 1 +4.4770 iter: 25 02:49:53 -4.01 -3.53 -513.279413 2 1 +4.3459 iter: 26 02:50:48 -3.67 -3.31 -513.268538 2 1 +4.4846 iter: 27 02:51:43 -4.08 -3.38 -513.285857 2 1 +4.3317 iter: 28 02:52:38 -3.81 -3.40 -513.255914 2 1 +4.5704 iter: 29 02:53:32 -4.43 -3.19 -513.258618 2 1 +4.4935 iter: 30 02:54:27 -4.42 -3.22 -513.290285 2 1 +4.3186 iter: 31 02:55:22 -4.33 -2.92 -513.278978 2 1 +4.2157 iter: 32 02:56:17 -4.76 -3.04 -513.272394 2 1 +4.2686 iter: 33 02:57:12 -4.52 -3.15 -513.282366 2 1 +4.2746 iter: 34 02:58:07 -4.67 -3.24 -513.264310 2 1 +4.2926 iter: 35 02:59:02 -4.93 -3.35 -513.263640 2 1 +4.3161 iter: 36 02:59:57 -4.56 -3.41 -513.273765 2 1 +4.3478 iter: 37 03:00:52 -4.14 -3.48 -513.293458 2 1 +4.3394 iter: 38 03:01:47 -4.13 -3.19 -513.270342 2 1 +4.3624 iter: 39 03:02:41 -4.31 -3.35 -513.266151 2 1 +4.3231 iter: 40 03:03:36 -4.79 -3.52 -513.271421 2 1 +4.2515 iter: 41 03:04:31 -4.56 -3.49 -513.265174 2 1 +4.4685 iter: 42 03:05:26 -4.23 -3.45 -513.264892 2 1 +4.6376 iter: 43 03:06:21 -4.75 -3.47 -513.274789 2 1 +4.5862 iter: 44 03:07:16 -4.64 -3.32 -513.284636 2 1 +4.5235 iter: 45 03:08:11 -4.92 -3.20 -513.271457 2 1 +4.5974 iter: 46 03:09:06 -4.81 -3.62 -513.267961 2 1 +4.6838 iter: 47 03:10:01 -4.91 -3.46 -513.266670 2 1 +4.7944 iter: 48 03:10:56 -5.29 -3.46 -513.269946 2 1 +4.7526 iter: 49 03:11:51 -5.35 -3.34 -513.268618 2 1 +4.7929 iter: 50 03:12:46 -4.77 -3.52 -513.294464 3 1 +4.7623 iter: 51 03:13:41 -4.73 -2.92 -513.271286 3 1 +4.7992 iter: 52 03:14:35 -4.79 -3.46 -513.278845 3 1 +4.7899 iter: 53 03:15:30 -4.90 -3.18 -513.276111 2 1 +4.7264 iter: 54 03:16:25 -4.48 -3.21 -513.309256 3 1 +4.6409 iter: 55 03:17:20 -4.48 -2.82 -513.276148 2 1 +4.6921 iter: 56 03:18:15 -5.20 -3.27 -513.273277 2 1 +4.6578 iter: 57 03:19:10 -5.44 -3.46 -513.271451 2 1 +4.6578 iter: 58 03:20:04 -5.14 -3.69 -513.272392 2 1 +4.6315 iter: 59 03:20:59 -4.34 -3.51 -513.274161 2 1 +4.5409 iter: 60 03:21:54 -3.72 -3.35 -513.271944 3 1 +4.6612 iter: 61 03:22:49 -3.30 -3.52 -513.282276 2 1 +4.4069 iter: 62 03:23:44 -3.23 -3.19 -513.283421 3 1 +4.5468 iter: 63 03:24:39 -3.05 -3.28 -513.287666 3 1 +4.2236 iter: 64 03:25:34 -3.53 -3.05 -513.307713 2 1 +4.2129 iter: 65 03:26:29 -4.12 -2.94 -513.307801 3 1 +4.1436 iter: 66 03:27:24 -3.82 -3.00 -513.375928 2 1 +4.2016 iter: 67 03:28:19 -4.02 -2.68 -513.317513 3 1 +4.0776 iter: 68 03:29:14 -4.13 -3.09 -513.306915 3 1 +4.0930 iter: 69 03:30:09 -3.92 -3.17 -513.301613 3 1 +4.0824 iter: 70 03:31:04 -4.50 -3.15 -513.303820 3 1 +4.0991 iter: 71 03:31:59 -4.45 -3.08 -513.318267 2 1 +3.9416 iter: 72 03:32:54 -4.49 -2.90 -513.299476 3 1 +4.0726 iter: 73 03:33:49 -4.73 -3.22 -513.296042 3 1 +4.0583 iter: 74 03:34:44 -4.60 -3.37 -513.295618 2 1 +4.0377 iter: 75 03:35:39 -4.68 -3.51 -513.296072 2 1 +4.0399 iter: 76 03:36:33 -4.98 -3.54 -513.295764 2 1 +4.0168 iter: 77 03:37:28 -5.08 -3.52 -513.297280 2 1 +4.0573 iter: 78 03:38:23 -5.58 -3.41 -513.295364 2 1 +4.0372 iter: 79 03:39:18 -5.34 -3.66 -513.295729 2 1 +4.0532 iter: 80 03:40:13 -5.31 -3.56 -513.294572 2 1 +4.0467 iter: 81 03:41:08 -5.78 -3.81 -513.294341 2 1 +4.0482 iter: 82 03:42:03 -5.82 -3.88 -513.294131 2 1 +4.0351 iter: 83 03:42:58 -6.29 -3.82 -513.294139 2 1 +4.0494 iter: 84 03:43:52 -6.41 -3.96 -513.293951 2 1 +4.0435 iter: 85 03:44:47 -6.45 -4.07 -513.293913 2 1 +4.0439 Converged after 85 iterations. Dipole moment: (-57.333443, -49.615104, -0.257365) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.046788) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001867) 1 O ( 0.000000, 0.000000, 0.029741) 2 O ( 0.000000, 0.000000, -0.020670) 3 O ( 0.000000, 0.000000, -0.020712) 4 O ( 0.000000, 0.000000, -0.007245) 5 O ( 0.000000, 0.000000, 0.008710) 6 O ( 0.000000, 0.000000, -0.003820) 7 O ( 0.000000, 0.000000, -0.003880) 8 O ( 0.000000, 0.000000, -0.019954) 9 O ( 0.000000, 0.000000, -0.012553) 10 O ( 0.000000, 0.000000, 0.000403) 11 O ( 0.000000, 0.000000, 0.000360) 12 O ( 0.000000, 0.000000, 0.178048) 13 O ( 0.000000, 0.000000, 0.000728) 14 O ( 0.000000, 0.000000, -0.011697) 15 O ( 0.000000, 0.000000, 0.026296) 16 O ( 0.000000, 0.000000, -0.023050) 17 O ( 0.000000, 0.000000, -0.023143) 18 O ( 0.000000, 0.000000, 0.000621) 19 O ( 0.000000, 0.000000, 0.006543) 20 O ( 0.000000, 0.000000, -0.003367) 21 O ( 0.000000, 0.000000, -0.003313) 22 O ( 0.000000, 0.000000, 0.001448) 23 O ( 0.000000, 0.000000, 0.065060) 24 O ( 0.000000, 0.000000, -0.001819) 25 O ( 0.000000, 0.000000, -0.001699) 26 O ( 0.000000, 0.000000, 0.124589) 27 O ( 0.000000, 0.000000, 0.045047) 28 O ( 0.000000, 0.000000, 0.044411) 29 O ( 0.000000, 0.000000, -0.013419) 30 O ( 0.000000, 0.000000, 0.027834) 31 O ( 0.000000, 0.000000, -0.021056) 32 O ( 0.000000, 0.000000, -0.021130) 33 O ( 0.000000, 0.000000, -0.008854) 34 O ( 0.000000, 0.000000, 0.006239) 35 O ( 0.000000, 0.000000, -0.002510) 36 O ( 0.000000, 0.000000, -0.002541) 37 O ( 0.000000, 0.000000, 0.068358) 38 O ( 0.000000, 0.000000, -0.015028) 39 O ( 0.000000, 0.000000, -0.001405) 40 O ( 0.000000, 0.000000, -0.000944) 41 O ( 0.000000, 0.000000, -0.008920) 42 O ( 0.000000, 0.000000, -0.021932) 43 O ( 0.000000, 0.000000, -0.022625) 44 O ( 0.000000, 0.000000, 0.170599) 45 O ( 0.000000, 0.000000, 0.164093) 46 O ( 0.000000, 0.000000, 0.162982) 47 Ru ( 0.000000, 0.000000, -0.262246) 48 Ru ( 0.000000, 0.000000, 0.693709) 49 Ru ( 0.000000, 0.000000, -0.188870) 50 Ru ( 0.000000, 0.000000, 0.110802) 51 Ru ( 0.000000, 0.000000, -0.206447) 52 Ru ( 0.000000, 0.000000, 0.199115) 53 Ru ( 0.000000, 0.000000, -0.688052) 54 Ru ( 0.000000, 0.000000, 0.591434) 55 Ru ( 0.000000, 0.000000, -0.338870) 56 Ru ( 0.000000, 0.000000, 0.634111) 57 Ru ( 0.000000, 0.000000, -0.119719) 58 Ru ( 0.000000, 0.000000, 0.065027) 59 Ru ( 0.000000, 0.000000, -0.098986) 60 Ru ( 0.000000, 0.000000, -0.228798) 61 Ru ( 0.000000, 0.000000, -0.325700) 62 Ru ( 0.000000, 0.000000, 0.683859) 63 Ru ( 0.000000, 0.000000, -0.106968) 64 Ru ( 0.000000, 0.000000, 0.071953) 65 Ru ( 0.000000, 0.000000, -0.102659) 66 Ru ( 0.000000, 0.000000, 0.182709) 67 Ru ( 0.000000, 0.000000, 0.030068) 68 O ( 0.000000, 0.000000, -0.020992) 69 O ( 0.000000, 0.000000, 0.000323) 70 Ni ( 0.000000, 0.000000, 0.476114) 71 Ni ( 0.000000, 0.000000, 0.622391) 72 Ni ( 0.000000, 0.000000, 1.192140) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.578981 Potential: -540.484136 External: +0.000000 XC: -384.915942 Entropy (-ST): -0.351545 Local: +23.702956 -------------------------- Free energy: -513.469685 Extrapolated: -513.293913 Dipole-layer corrected work functions: 5.627651, 6.408474 eV Spin contamination: 3.388014 electrons Fermi level: -6.01806 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17596 0.31974 -6.01768 0.16603 0 338 -6.13196 0.30235 -5.93379 0.05213 0 339 -6.10256 0.28140 -5.92553 0.04527 0 340 -6.08403 0.26302 -5.86403 0.01464 1 337 -6.14299 0.30801 -5.93923 0.05709 1 338 -6.12264 0.29669 -5.90935 0.03403 1 339 -6.07556 0.25316 -5.88329 0.02108 1 340 -6.00275 0.14134 -5.86018 0.01360 No gap Forces in eV/Ang: 0 O 0.00010 0.01409 -0.36127 1 O 0.00022 0.00944 0.29455 2 O -0.48527 0.00418 -0.68000 3 O 0.48580 0.00405 -0.67961 4 O -0.00211 -0.01331 -0.01907 5 O -0.00031 0.10684 0.58102 6 O -0.00785 0.00898 -0.09221 7 O 0.00746 0.00937 -0.09221 8 O 0.00062 -0.02529 -0.00849 9 O -0.01088 0.01361 0.02871 10 O -0.00024 -0.01162 -0.00215 11 O 0.00629 -0.00709 -0.00815 12 O -0.00386 -0.01332 -0.01045 13 O 0.00189 0.01121 -0.01682 14 O 0.00034 -0.00574 -0.34328 15 O -0.00006 0.04751 0.29306 16 O -0.46127 -0.00315 -0.68315 17 O 0.46114 -0.00304 -0.68339 18 O -0.00435 0.01380 0.03174 19 O 0.00150 -0.01396 0.66607 20 O -0.00260 -0.00138 -0.08971 21 O 0.00235 -0.00104 -0.08938 22 O 0.00338 0.04342 0.01819 23 O 0.00380 -0.00411 -0.03568 24 O -0.00560 -0.00863 0.00152 25 O 0.00119 -0.00142 -0.00342 26 O -0.00458 0.00406 0.01550 27 O -0.01285 0.01024 0.02117 28 O 0.01997 0.02433 0.02752 29 O 0.00090 0.01081 -0.33872 30 O 0.00095 -0.02947 0.33186 31 O -0.49982 -0.00364 -0.69056 32 O 0.49945 -0.00363 -0.69063 33 O 0.00502 -0.01340 0.03202 34 O -0.00164 0.02752 0.50172 35 O 0.02187 0.02735 -0.08981 36 O -0.02210 0.02638 -0.08960 37 O 0.00176 -0.00176 0.02727 38 O -0.00142 -0.05530 0.01186 39 O -0.00431 0.01808 0.02434 40 O 0.00707 0.01430 0.01096 41 O 0.00659 -0.03659 -0.03272 42 O 0.02824 0.02943 0.00647 43 O -0.04116 0.01195 0.01849 44 O -0.00004 0.00209 1.58062 45 O -0.00010 -0.01125 1.65834 46 O -0.00005 -0.00043 1.64361 47 Ru -0.00005 -0.00463 1.70210 48 Ru -0.00014 -0.07138 -2.50432 49 Ru -0.00094 -0.02871 0.27632 50 Ru 0.00005 0.02553 -0.21578 51 Ru 0.00144 0.00424 0.00907 52 Ru 0.00410 -0.04033 0.01963 53 Ru 0.00359 0.01184 0.03840 54 Ru 0.00196 -0.01795 -0.03749 55 Ru -0.00003 -0.00807 1.65471 56 Ru 0.00034 0.03859 -2.51103 57 Ru 0.00013 -0.01988 0.19811 58 Ru -0.00221 -0.08293 -0.27867 59 Ru 0.00089 0.01240 0.00650 60 Ru -0.00388 0.02595 0.06191 61 Ru -0.00029 0.01626 1.66358 62 Ru 0.00016 0.02732 -2.51394 63 Ru -0.00203 0.05119 0.00443 64 Ru -0.00154 0.03433 -0.32727 65 Ru 0.00359 0.00529 0.05775 66 Ru -0.00340 0.03551 0.00019 67 Ru -0.00192 0.02789 0.05829 68 O -0.00735 -0.04288 -0.03886 69 O 0.00299 0.01641 -0.02326 70 Ni 0.01177 0.01180 0.03785 71 Ni -0.00001 -0.03538 0.01869 72 Ni -0.00015 0.01581 0.06579 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197309 0.016795 20.145253 ( 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 -0.001296 0.013774 23.390811 ( 0.0000, 0.0000, 0.0000) 9 O 3.197967 0.001099 22.627267 ( 0.0000, 0.0000, 0.0000) 10 O 1.235331 1.568895 21.427410 ( 0.0000, 0.0000, 0.0000) 11 O 5.159302 1.568957 21.426718 ( 0.0000, 0.0000, 0.0000) 12 O -0.000810 0.050175 25.905838 ( 0.0000, 0.0000, 0.0000) 13 O 4.415919 1.494169 24.745947 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197576 3.132832 20.152144 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001824 3.132913 23.398073 ( 0.0000, 0.0000, 0.0000) 23 O 3.197194 3.134267 22.575339 ( 0.0000, 0.0000, 0.0000) 24 O 1.242136 4.674133 21.414661 ( 0.0000, 0.0000, 0.0000) 25 O 5.153226 4.672360 21.412414 ( 0.0000, 0.0000, 0.0000) 26 O -0.004963 2.970761 25.914701 ( 0.0000, 0.0000, 0.0000) 27 O 4.410537 4.702192 24.730869 ( 0.0000, 0.0000, 0.0000) 28 O 1.980060 4.704298 24.727991 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197268 6.215485 20.141029 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.016200 6.260288 23.292854 ( 0.0000, 0.0000, 0.0000) 38 O 3.197874 6.223931 22.658521 ( 0.0000, 0.0000, 0.0000) 39 O 1.251726 7.788354 21.395022 ( 0.0000, 0.0000, 0.0000) 40 O 5.142495 7.789707 21.393186 ( 0.0000, 0.0000, 0.0000) 41 O -0.001267 6.244567 25.748480 ( 0.0000, 0.0000, 0.0000) 42 O 4.397489 7.738836 24.754452 ( 0.0000, 0.0000, 0.0000) 43 O 1.994345 7.737450 24.749646 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000580 0.008417 21.456944 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197308 1.581330 21.385153 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195941 -0.037700 24.482528 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002064 1.532211 24.890141 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000275 3.121705 21.482601 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198194 4.705864 21.436501 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000100 6.233188 21.445468 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197823 7.738868 21.416834 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195703 6.155386 25.123514 ( 0.0000, 0.0000, 0.0000) 68 O 3.196509 6.185843 26.794703 ( 0.0000, 0.0000, 0.0000) 69 O 1.975470 1.494158 24.745793 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.002266 7.720524 24.605381 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002417 4.767953 24.611130 ( 0.0000, 0.0000, 1.1000) 72 Ni 3.195454 3.122294 24.513002 ( 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 03:47:17 -3.07 +inf -513.466844 3 1 +4.2854 iter: 2 03:48:12 -3.06 -2.49 -514.839334 3 1 +2.7958 iter: 3 03:49:07 -3.45 -2.02 -513.340316 2 1 +3.8641 iter: 4 03:50:02 -3.62 -2.78 -513.296082 2 1 +4.0330 iter: 5 03:50:57 -4.37 -3.47 -513.295506 3 1 +4.0393 iter: 6 03:51:52 -4.93 -3.53 -513.294411 2 1 +4.0401 iter: 7 03:52:47 -5.28 -3.70 -513.293995 2 1 +4.0405 iter: 8 03:53:42 -5.70 -3.78 -513.293849 2 1 +4.0323 iter: 9 03:54:37 -6.09 -3.84 -513.294069 2 1 +4.0439 iter: 10 03:55:33 -6.37 -3.79 -513.293856 2 1 +4.0339 iter: 11 03:56:28 -6.37 -3.93 -513.293830 2 1 +4.0334 iter: 12 03:57:23 -6.19 -3.99 -513.293845 2 1 +4.0323 iter: 13 03:58:18 -5.96 -4.09 -513.294082 2 1 +4.0410 iter: 14 03:59:13 -6.52 -3.97 -513.293843 2 1 +4.0319 iter: 15 04:00:09 -6.71 -4.22 -513.293876 2 1 +4.0337 Converged after 15 iterations. Dipole moment: (-57.331955, -49.655236, -0.256571) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.032899) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002861) 1 O ( 0.000000, 0.000000, 0.029699) 2 O ( 0.000000, 0.000000, -0.020405) 3 O ( 0.000000, 0.000000, -0.020442) 4 O ( 0.000000, 0.000000, -0.007447) 5 O ( 0.000000, 0.000000, 0.008619) 6 O ( 0.000000, 0.000000, -0.003803) 7 O ( 0.000000, 0.000000, -0.003853) 8 O ( 0.000000, 0.000000, -0.019677) 9 O ( 0.000000, 0.000000, -0.012487) 10 O ( 0.000000, 0.000000, 0.000323) 11 O ( 0.000000, 0.000000, 0.000266) 12 O ( 0.000000, 0.000000, 0.177385) 13 O ( 0.000000, 0.000000, -0.000104) 14 O ( 0.000000, 0.000000, -0.010743) 15 O ( 0.000000, 0.000000, 0.026595) 16 O ( 0.000000, 0.000000, -0.022183) 17 O ( 0.000000, 0.000000, -0.022282) 18 O ( 0.000000, 0.000000, 0.000446) 19 O ( 0.000000, 0.000000, 0.006724) 20 O ( 0.000000, 0.000000, -0.003288) 21 O ( 0.000000, 0.000000, -0.003236) 22 O ( 0.000000, 0.000000, 0.000728) 23 O ( 0.000000, 0.000000, 0.063791) 24 O ( 0.000000, 0.000000, -0.001967) 25 O ( 0.000000, 0.000000, -0.001844) 26 O ( 0.000000, 0.000000, 0.124102) 27 O ( 0.000000, 0.000000, 0.044418) 28 O ( 0.000000, 0.000000, 0.043940) 29 O ( 0.000000, 0.000000, -0.013412) 30 O ( 0.000000, 0.000000, 0.027904) 31 O ( 0.000000, 0.000000, -0.021843) 32 O ( 0.000000, 0.000000, -0.021924) 33 O ( 0.000000, 0.000000, -0.009174) 34 O ( 0.000000, 0.000000, 0.006392) 35 O ( 0.000000, 0.000000, -0.002492) 36 O ( 0.000000, 0.000000, -0.002536) 37 O ( 0.000000, 0.000000, 0.066864) 38 O ( 0.000000, 0.000000, -0.015314) 39 O ( 0.000000, 0.000000, -0.001330) 40 O ( 0.000000, 0.000000, -0.000914) 41 O ( 0.000000, 0.000000, -0.000492) 42 O ( 0.000000, 0.000000, -0.022001) 43 O ( 0.000000, 0.000000, -0.022441) 44 O ( 0.000000, 0.000000, 0.170905) 45 O ( 0.000000, 0.000000, 0.163909) 46 O ( 0.000000, 0.000000, 0.162957) 47 Ru ( 0.000000, 0.000000, -0.282694) 48 Ru ( 0.000000, 0.000000, 0.694739) 49 Ru ( 0.000000, 0.000000, -0.188955) 50 Ru ( 0.000000, 0.000000, 0.111070) 51 Ru ( 0.000000, 0.000000, -0.204074) 52 Ru ( 0.000000, 0.000000, 0.194518) 53 Ru ( 0.000000, 0.000000, -0.685944) 54 Ru ( 0.000000, 0.000000, 0.587229) 55 Ru ( 0.000000, 0.000000, -0.312563) 56 Ru ( 0.000000, 0.000000, 0.632779) 57 Ru ( 0.000000, 0.000000, -0.118700) 58 Ru ( 0.000000, 0.000000, 0.065472) 59 Ru ( 0.000000, 0.000000, -0.104742) 60 Ru ( 0.000000, 0.000000, -0.229380) 61 Ru ( 0.000000, 0.000000, -0.327026) 62 Ru ( 0.000000, 0.000000, 0.684538) 63 Ru ( 0.000000, 0.000000, -0.108282) 64 Ru ( 0.000000, 0.000000, 0.074417) 65 Ru ( 0.000000, 0.000000, -0.103832) 66 Ru ( 0.000000, 0.000000, 0.179396) 67 Ru ( 0.000000, 0.000000, 0.029439) 68 O ( 0.000000, 0.000000, -0.021245) 69 O ( 0.000000, 0.000000, -0.000324) 70 Ni ( 0.000000, 0.000000, 0.477549) 71 Ni ( 0.000000, 0.000000, 0.620420) 72 Ni ( 0.000000, 0.000000, 1.184847) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.614843 Potential: -540.478409 External: +0.000000 XC: -384.956287 Entropy (-ST): -0.353002 Local: +23.702477 -------------------------- Free energy: -513.470377 Extrapolated: -513.293876 Dipole-layer corrected work functions: 5.628110, 6.406524 eV Spin contamination: 3.383362 electrons Fermi level: -6.01732 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17521 0.31974 -6.01706 0.16624 0 338 -6.13037 0.30187 -5.93433 0.05326 0 339 -6.10279 0.28226 -5.92572 0.04600 0 340 -6.08315 0.26287 -5.86329 0.01464 1 337 -6.14207 0.30793 -5.93895 0.05753 1 338 -6.12132 0.29632 -5.90979 0.03476 1 339 -6.07429 0.25253 -5.88706 0.02294 1 340 -6.00074 0.13929 -5.85896 0.01347 No gap Forces in eV/Ang: 0 O 0.00018 0.01477 -0.35815 1 O 0.00032 0.01056 0.30214 2 O -0.48466 -0.00019 -0.68046 3 O 0.48527 -0.00036 -0.67998 4 O -0.00158 -0.00709 -0.01109 5 O 0.00048 0.10310 0.57719 6 O -0.01089 0.00912 -0.08855 7 O 0.01033 0.00949 -0.08928 8 O -0.00002 -0.00871 -0.01593 9 O -0.00640 0.00492 0.02156 10 O -0.00001 -0.00754 -0.00069 11 O 0.00238 -0.00583 -0.00413 12 O 0.00094 -0.00382 0.00339 13 O 0.00129 0.01159 -0.00510 14 O 0.00035 -0.00659 -0.34650 15 O 0.00010 0.05005 0.29692 16 O -0.47213 -0.00008 -0.68505 17 O 0.47201 0.00003 -0.68531 18 O -0.00327 0.00751 0.02151 19 O 0.00169 -0.01193 0.66257 20 O -0.00381 -0.00069 -0.08673 21 O 0.00346 0.00038 -0.08617 22 O 0.00341 0.02163 0.00985 23 O 0.00327 -0.00658 -0.01996 24 O -0.00139 -0.00198 0.00053 25 O -0.00081 0.00240 -0.00260 26 O -0.00870 0.01215 -0.00333 27 O -0.01760 -0.00469 0.02127 28 O 0.02411 0.00141 0.02421 29 O 0.00103 0.01196 -0.33907 30 O 0.00072 -0.03341 0.33545 31 O -0.49770 -0.00234 -0.68898 32 O 0.49729 -0.00232 -0.68908 33 O 0.00266 -0.00736 0.02325 34 O -0.00016 0.03295 0.50794 35 O 0.02019 0.02544 -0.09281 36 O -0.02066 0.02389 -0.09212 37 O -0.00333 -0.00881 0.02348 38 O 0.00024 -0.03046 0.02562 39 O -0.00017 0.00538 0.02006 40 O 0.00138 0.00455 0.01175 41 O 0.00161 -0.01799 0.00581 42 O -0.00709 0.01981 0.01038 43 O 0.00011 0.00724 0.01903 44 O -0.00005 -0.00134 1.58740 45 O -0.00013 -0.01140 1.65518 46 O -0.00003 0.00343 1.65565 47 Ru -0.00007 -0.00211 1.69584 48 Ru -0.00034 -0.04637 -2.51017 49 Ru -0.00128 -0.03357 0.27236 50 Ru 0.00018 0.02361 -0.21903 51 Ru -0.00023 0.00339 -0.00204 52 Ru 0.00238 -0.01158 -0.00621 53 Ru -0.00012 -0.00162 0.04109 54 Ru 0.00182 0.00563 0.00045 55 Ru -0.00002 -0.00535 1.66865 56 Ru 0.00029 0.01484 -2.51126 57 Ru -0.00044 -0.01868 0.21206 58 Ru -0.00209 -0.07781 -0.27598 59 Ru 0.00024 0.00017 0.00046 60 Ru -0.00044 0.00737 0.01946 61 Ru -0.00032 0.01146 1.66280 62 Ru 0.00018 0.02577 -2.51626 63 Ru -0.00172 0.05131 0.02522 64 Ru -0.00139 0.03111 -0.32579 65 Ru 0.00106 0.01175 0.01272 66 Ru -0.00012 0.00448 0.00631 67 Ru 0.00349 0.02174 0.03788 68 O -0.00139 -0.02450 0.00548 69 O 0.00455 0.02059 -0.00397 70 Ni 0.00478 0.00386 0.02227 71 Ni -0.00045 -0.02229 0.01140 72 Ni 0.00152 0.01058 0.04719 Writing to Ni-ACD46-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.509 3.508 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 401.202 401.202 0.5% | Hamiltonian: 16.790 0.010 0.0% | Atomic: 1.824 0.016 0.0% | XC Correction: 1.808 1.808 0.0% | Calculate atomic Hamiltonians: 0.223 0.223 0.0% | Communicate: 6.232 6.232 0.0% | Hartree integrate/restrict: 0.138 0.138 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.424 1.580 0.0% | Communicate bwd 0: 0.327 0.327 0.0% | Communicate bwd 1: 0.327 0.327 0.0% | Communicate fwd 0: 0.274 0.274 0.0% | Communicate fwd 1: 0.380 0.380 0.0% | fft: 0.251 0.251 0.0% | fft2: 0.284 0.284 0.0% | XC 3D grid: 4.924 4.924 0.0% | vbar: 0.016 0.016 0.0% | LCAO initialization: 11.552 0.647 0.0% | LCAO eigensolver: 2.569 0.004 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.884 1.884 0.0% | Orbital Layouts: 0.674 0.674 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.006 0.006 0.0% | LCAO to grid: 7.134 7.134 0.0% | Set positions (LCAO WFS): 1.202 0.978 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.108 0.108 0.0% | mktci: 0.112 0.112 0.0% | Redistribute: 0.021 0.021 0.0% | SCF-cycle: 83570.961 14.398 0.0% | Davidson: 82114.507 16334.306 19.1% |-------| Apply hamiltonian: 1984.504 1984.504 2.3% || Subspace diag: 11663.034 0.642 0.0% | calc_h_matrix: 4789.996 3072.962 3.6% || Apply hamiltonian: 1717.033 1717.033 2.0% || diagonalize: 565.027 565.027 0.7% | rotate_psi: 6307.369 6307.369 7.4% |--| calc. matrices: 34024.770 21896.422 25.6% |---------| Apply hamiltonian: 12128.348 12128.348 14.2% |-----| diagonalize: 5432.265 5432.265 6.3% |--| rotate_psi: 12675.629 12675.629 14.8% |-----| Density: 224.378 0.038 0.0% | Atomic density matrices: 29.282 29.282 0.0% | Mix: 13.940 13.940 0.0% | Multipole moments: 0.943 0.943 0.0% | Pseudo density: 180.176 180.136 0.2% | Symmetrize density: 0.039 0.039 0.0% | Hamiltonian: 1073.101 0.613 0.0% | Atomic: 117.096 1.007 0.0% | XC Correction: 116.089 116.089 0.1% | Calculate atomic Hamiltonians: 14.156 14.156 0.0% | Communicate: 398.740 398.740 0.5% | Hartree integrate/restrict: 8.600 8.600 0.0% | Poisson: 218.780 100.736 0.1% | Communicate bwd 0: 20.925 20.925 0.0% | Communicate bwd 1: 21.006 21.006 0.0% | Communicate fwd 0: 17.619 17.619 0.0% | Communicate fwd 1: 24.239 24.239 0.0% | fft: 15.888 15.888 0.0% | fft2: 18.367 18.367 0.0% | XC 3D grid: 314.123 314.123 0.4% | vbar: 0.994 0.994 0.0% | Orthonormalize: 144.577 0.015 0.0% | calc_s_matrix: 23.345 23.345 0.0% | inverse-cholesky: 71.691 71.691 0.1% | projections: 0.003 0.003 0.0% | rotate_psi_s: 49.524 49.524 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1629.905 1629.905 1.9% || ------------------------------------------------------------------- Total: 85633.942 100.0% Memory usage: 715.59 MiB Date: Fri Oct 28 04:00:31 2022