___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node493.cluster Date: Sat Sep 24 06:28:31 2022 Arch: x86_64 Pid: 15384 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Reference energy: -2814596.488686 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: 91.57 MiB Calculator: 437.70 MiB Density: 13.26 MiB Arrays: 4.20 MiB Localized functions: 7.89 MiB Mixer: 1.17 MiB Hamiltonian: 3.65 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 420.80 MiB Arrays psit_nG: 293.20 MiB Eigensolver: 125.45 MiB Projections: 1.04 MiB Projectors: 1.11 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 510 Number of bands in calculation: 417 Bands to converge: occupied states only Number of valence electrons: 685 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 417 bands from LCAO basis set H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197181 0.002328 20.161016 ( 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 -0.002441 0.007423 23.365824 ( 0.0000, 0.0000, 0.0000) 9 O 3.195858 0.000572 22.714193 ( 0.0000, 0.0000, 0.0000) 10 O 1.245291 1.551316 21.420567 ( 0.0000, 0.0000, 0.0000) 11 O 5.148037 1.551369 21.420723 ( 0.0000, 0.0000, 0.0000) 12 O -0.009823 0.092005 25.836146 ( 0.0000, 0.0000, 0.0000) 13 O 4.406302 1.554218 24.657401 ( 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 3.197056 3.104420 20.161420 ( 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 -0.001700 3.096405 23.364943 ( 0.0000, 0.0000, 0.0000) 23 O 3.195273 3.105895 22.711326 ( 0.0000, 0.0000, 0.0000) 24 O 1.241059 4.650651 21.408859 ( 0.0000, 0.0000, 0.0000) 25 O 5.151428 4.650000 21.409306 ( 0.0000, 0.0000, 0.0000) 26 O -0.009063 3.016273 25.835319 ( 0.0000, 0.0000, 0.0000) 27 O 4.392439 4.688053 24.643196 ( 0.0000, 0.0000, 0.0000) 28 O 1.994813 4.687568 24.642704 ( 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 3.197047 6.216782 20.161234 ( 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 -0.002767 6.216089 23.309477 ( 0.0000, 0.0000, 0.0000) 38 O 3.196749 6.216521 22.545116 ( 0.0000, 0.0000, 0.0000) 39 O 1.241091 7.781878 21.409002 ( 0.0000, 0.0000, 0.0000) 40 O 5.151742 7.782433 21.409213 ( 0.0000, 0.0000, 0.0000) 41 O -0.003097 6.215641 25.719636 ( 0.0000, 0.0000, 0.0000) 42 O 4.392235 7.743038 24.648944 ( 0.0000, 0.0000, 0.0000) 43 O 1.995114 7.743707 24.650182 ( 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 -0.001183 -0.004221 21.446469 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196538 1.552716 21.468976 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193922 -0.083472 24.922099 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004158 1.553503 24.755670 ( 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 -0.001225 3.109484 21.446020 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196291 4.631030 21.433180 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193918 3.189377 24.921353 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001458 6.216031 21.452031 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196524 7.802065 21.433716 ( 0.0000, 0.0000, 0.0000) 68 O 3.194871 3.072291 26.595735 ( 0.0000, 0.0000, 0.0000) 69 O 3.196781 0.039055 26.596036 ( 0.0000, 0.0000, 0.0000) 70 O 1.980844 1.553533 24.662494 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003989 7.742404 24.590650 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.003756 4.688822 24.589163 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.193637 6.215684 24.497033 ( 0.0000, 0.0000, 1.1000) 74 H 0.696903 6.215641 26.419636 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:29:45 +0.75 +inf -659.041901 3 1 +0.1668 iter: 2 06:30:39 -0.27 -0.99 -641.247642 35 1 +0.1045 iter: 3 06:31:33 -0.52 -1.01 -689.721753 38 1 +0.7405 iter: 4 06:32:27 -0.68 -0.99 -589.069058 38 1 +0.1771 iter: 5 06:33:20 -0.81 -1.10 -563.091461 38 1 +0.1777 iter: 6 06:34:14 -0.87 -1.20 -579.885924 31 1 +0.7262 iter: 7 06:35:08 -0.95 -1.17 -620.312244 32 1 +0.0060 iter: 8 06:36:02 -1.20 -1.11 -542.510774 37 1 +0.0837 iter: 9 06:36:56 -1.06 -1.30 -533.941045 34 1 +0.0556 iter: 10 06:37:49 -1.90 -1.39 -529.027994 4 1 +0.0510 iter: 11 06:38:43 -1.87 -1.44 -526.510518 4 1 +0.0734 iter: 12 06:39:37 -1.80 -1.49 -525.045180 4 1 +0.0790 iter: 13 06:40:31 -2.03 -1.53 -526.298392 4 1 +0.0427 iter: 14 06:41:25 -2.19 -1.53 -525.213793 3 1 +0.0725 iter: 15 06:42:18 -2.49 -1.55 -524.015756 3 1 +0.0833 iter: 16 06:43:12 -2.85 -1.60 -523.904198 3 1 +0.1018 iter: 17 06:44:06 -2.46 -1.62 -524.009375 5 1 +0.0786 iter: 18 06:45:00 -2.49 -1.71 -526.706374 3 1 +0.0265 iter: 19 06:45:54 -2.28 -1.64 -524.239214 36 1 +0.0972 iter: 20 06:46:48 -2.34 -1.85 -524.190012 4 1 +0.1000 iter: 21 06:47:42 -2.55 -1.98 -524.513926 4 1 +0.1408 iter: 22 06:48:35 -2.65 -2.01 -524.550249 4 1 +0.1556 iter: 23 06:49:29 -2.88 -2.10 -524.515980 3 1 +0.1839 iter: 24 06:50:23 -3.07 -2.08 -524.410545 3 1 +0.2152 iter: 25 06:51:17 -3.05 -2.12 -524.304031 3 1 +0.2496 iter: 26 06:52:10 -3.07 -2.12 -524.258618 3 1 +0.2290 iter: 27 06:53:04 -3.36 -2.12 -524.207320 2 1 +0.1880 iter: 28 06:53:58 -3.52 -2.11 -524.107736 3 1 +0.2726 iter: 29 06:54:52 -3.36 -2.15 -524.031645 3 1 +0.2819 iter: 30 06:55:46 -3.35 -2.16 -523.982400 3 1 +0.2492 iter: 31 06:56:39 -3.63 -2.18 -524.061363 3 1 +0.2893 iter: 32 06:57:33 -3.63 -2.13 -523.899429 3 1 +0.3487 iter: 33 06:58:27 -3.28 -2.21 -523.852955 3 1 +0.4281 iter: 34 06:59:21 -3.29 -2.25 -523.808872 3 1 +0.3789 iter: 35 07:00:15 -3.21 -2.29 -524.220137 4 1 +0.5338 iter: 36 07:01:08 -3.27 -2.17 -523.832109 3 1 +0.4933 iter: 37 07:02:02 -3.21 -2.29 -523.823984 4 1 +0.5643 iter: 38 07:02:56 -3.09 -2.37 -523.796577 3 1 +0.1856 iter: 39 07:03:50 -3.49 -2.47 -523.774047 2 1 +0.3854 iter: 40 07:04:44 -3.46 -2.57 -523.771946 3 1 +0.0423 iter: 41 07:05:37 -3.89 -2.67 -523.783044 2 1 -0.3440 iter: 42 07:06:31 -4.19 -2.67 -523.780654 2 1 +0.2346 iter: 43 07:07:25 -4.41 -2.70 -523.785226 3 1 -0.1294 iter: 44 07:08:19 -4.01 -2.73 -523.790100 3 1 +0.5875 iter: 45 07:09:13 -4.04 -2.80 -523.789694 3 1 +0.2861 iter: 46 07:10:07 -4.14 -2.82 -523.787021 3 1 +0.9628 iter: 47 07:11:00 -4.13 -2.91 -523.805117 3 1 +0.5775 iter: 48 07:11:54 -3.93 -2.84 -523.794835 3 1 +1.3987 iter: 49 07:12:48 -4.04 -2.99 -523.807176 2 1 +0.9270 iter: 50 07:13:42 -4.04 -2.98 -523.816674 3 1 +1.7344 iter: 51 07:14:36 -3.80 -3.03 -523.822482 2 1 +0.8115 iter: 52 07:15:30 -4.27 -3.00 -523.844882 3 1 +1.4189 iter: 53 07:16:23 -3.85 -3.01 -523.828040 3 1 -0.0718 iter: 54 07:17:17 -4.31 -2.98 -523.843536 2 1 +0.1760 iter: 55 07:18:11 -4.22 -2.98 -523.861416 2 1 +0.2103 iter: 56 07:19:05 -4.37 -2.99 -523.830171 2 1 +0.1285 iter: 57 07:19:59 -3.98 -3.03 -523.877493 2 1 +0.2803 iter: 58 07:20:53 -4.12 -2.97 -523.892861 2 1 +0.3696 iter: 59 07:21:47 -3.67 -2.92 -523.958135 3 1 +0.7983 iter: 60 07:22:40 -4.17 -2.89 -523.980986 3 1 +0.8513 iter: 61 07:23:34 -4.30 -2.86 -523.970642 3 1 +0.8611 iter: 62 07:24:28 -4.33 -2.87 -523.988176 2 1 +0.9993 iter: 63 07:25:22 -4.05 -2.83 -523.983404 3 1 +1.1541 iter: 64 07:26:16 -4.51 -2.98 -523.976455 2 1 +1.1176 iter: 65 07:27:09 -4.49 -3.01 -523.973734 3 1 +1.0560 iter: 66 07:28:03 -4.61 -3.05 -523.987439 2 1 +1.1450 iter: 67 07:28:57 -4.26 -3.06 -524.010189 3 1 +1.2655 iter: 68 07:29:51 -4.75 -3.07 -524.015529 2 1 +1.2448 iter: 69 07:30:45 -4.52 -3.03 -524.002837 3 1 +1.3359 iter: 70 07:31:39 -4.05 -2.98 -524.021320 2 1 +1.2013 iter: 71 07:32:33 -3.90 -3.08 -524.042711 2 1 +1.2057 iter: 72 07:33:26 -4.37 -2.88 -524.035490 3 1 +1.1734 iter: 73 07:34:20 -4.49 -3.02 -524.035233 3 1 +1.1707 iter: 74 07:35:14 -4.35 -3.03 -524.043441 3 1 +1.1157 iter: 75 07:36:08 -4.72 -3.00 -524.044749 3 1 +1.1569 iter: 76 07:37:02 -4.48 -2.95 -524.059476 2 1 +1.1998 iter: 77 07:37:56 -4.21 -2.82 -524.028155 3 1 +1.1765 iter: 78 07:38:49 -4.54 -3.20 -524.025525 2 1 +1.1660 iter: 79 07:39:43 -5.03 -3.29 -524.026632 2 1 +1.1700 iter: 80 07:40:37 -4.89 -3.31 -524.026772 3 1 +1.1570 iter: 81 07:41:31 -5.52 -3.32 -524.026193 2 1 +1.1630 iter: 82 07:42:25 -5.35 -3.37 -524.026873 2 1 +1.1743 iter: 83 07:43:18 -5.22 -3.39 -524.027790 2 1 +1.1798 iter: 84 07:44:12 -4.93 -3.38 -524.029258 2 1 +1.1759 iter: 85 07:45:06 -5.53 -3.36 -524.029636 2 1 +1.1644 iter: 86 07:46:00 -5.77 -3.36 -524.029697 2 1 +1.1793 iter: 87 07:46:54 -5.58 -3.36 -524.030158 3 1 +1.1879 iter: 88 07:47:48 -5.70 -3.33 -524.029779 2 1 +1.1715 iter: 89 07:48:42 -5.96 -3.33 -524.029503 2 1 +1.1686 iter: 90 07:49:35 -5.18 -3.33 -524.028028 2 1 +1.1765 iter: 91 07:50:29 -5.30 -3.48 -524.028064 2 1 +1.1880 iter: 92 07:51:23 -5.48 -3.55 -524.027845 2 1 +1.1838 iter: 93 07:52:17 -5.63 -3.57 -524.027582 2 1 +1.1920 iter: 94 07:53:10 -6.14 -3.67 -524.027266 2 1 +1.1900 iter: 95 07:54:04 -6.20 -3.74 -524.027186 2 1 +1.1919 iter: 96 07:54:58 -6.23 -3.78 -524.027147 2 1 +1.1871 iter: 97 07:55:52 -5.94 -3.82 -524.026967 2 1 +1.1850 iter: 98 07:56:46 -6.18 -3.95 -524.026903 2 1 +1.1868 iter: 99 07:57:39 -6.26 -3.96 -524.026909 2 1 +1.1880 iter: 100 07:58:33 -6.75 -4.02 -524.026918 2 1 +1.1872 Converged after 100 iterations. Dipole moment: (-57.660978, -53.161545, -0.189313) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.186632) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.021283) 1 O ( 0.000000, 0.000000, 0.000893) 2 O ( 0.000000, 0.000000, 0.011122) 3 O ( 0.000000, 0.000000, 0.010955) 4 O ( 0.000000, 0.000000, -0.010255) 5 O ( 0.000000, 0.000000, -0.015271) 6 O ( 0.000000, 0.000000, -0.000696) 7 O ( 0.000000, 0.000000, -0.000679) 8 O ( 0.000000, 0.000000, 0.044541) 9 O ( 0.000000, 0.000000, 0.017731) 10 O ( 0.000000, 0.000000, 0.008978) 11 O ( 0.000000, 0.000000, 0.007056) 12 O ( 0.000000, 0.000000, -0.207930) 13 O ( 0.000000, 0.000000, -0.014319) 14 O ( 0.000000, 0.000000, 0.021845) 15 O ( 0.000000, 0.000000, 0.000909) 16 O ( 0.000000, 0.000000, 0.022227) 17 O ( 0.000000, 0.000000, 0.022266) 18 O ( 0.000000, 0.000000, -0.010080) 19 O ( 0.000000, 0.000000, -0.015131) 20 O ( 0.000000, 0.000000, 0.000608) 21 O ( 0.000000, 0.000000, 0.000679) 22 O ( 0.000000, 0.000000, 0.044394) 23 O ( 0.000000, 0.000000, 0.017856) 24 O ( 0.000000, 0.000000, -0.000885) 25 O ( 0.000000, 0.000000, -0.000167) 26 O ( 0.000000, 0.000000, -0.207644) 27 O ( 0.000000, 0.000000, 0.026317) 28 O ( 0.000000, 0.000000, 0.026338) 29 O ( 0.000000, 0.000000, 0.018626) 30 O ( 0.000000, 0.000000, 0.000996) 31 O ( 0.000000, 0.000000, 0.021226) 32 O ( 0.000000, 0.000000, 0.021267) 33 O ( 0.000000, 0.000000, -0.007801) 34 O ( 0.000000, 0.000000, -0.005340) 35 O ( 0.000000, 0.000000, 0.000492) 36 O ( 0.000000, 0.000000, 0.000561) 37 O ( 0.000000, 0.000000, 0.062141) 38 O ( 0.000000, 0.000000, 0.049002) 39 O ( 0.000000, 0.000000, -0.000638) 40 O ( 0.000000, 0.000000, 0.000121) 41 O ( 0.000000, 0.000000, 0.047799) 42 O ( 0.000000, 0.000000, 0.026646) 43 O ( 0.000000, 0.000000, 0.026713) 44 O ( 0.000000, 0.000000, 0.018549) 45 O ( 0.000000, 0.000000, 0.011666) 46 O ( 0.000000, 0.000000, -0.160090) 47 Ru ( 0.000000, 0.000000, 0.118593) 48 Ru ( 0.000000, 0.000000, 0.770730) 49 Ru ( 0.000000, 0.000000, -0.013595) 50 Ru ( 0.000000, 0.000000, -0.063732) 51 Ru ( 0.000000, 0.000000, 0.074557) 52 Ru ( 0.000000, 0.000000, 0.027442) 53 Ru ( 0.000000, 0.000000, 0.012985) 54 Ru ( 0.000000, 0.000000, -1.089197) 55 Ru ( 0.000000, 0.000000, 0.149758) 56 Ru ( 0.000000, 0.000000, -0.684813) 57 Ru ( 0.000000, 0.000000, -0.012796) 58 Ru ( 0.000000, 0.000000, -0.043849) 59 Ru ( 0.000000, 0.000000, 0.069368) 60 Ru ( 0.000000, 0.000000, -0.000935) 61 Ru ( 0.000000, 0.000000, 0.013040) 62 Ru ( 0.000000, 0.000000, 0.528835) 63 Ru ( 0.000000, 0.000000, -0.636722) 64 Ru ( 0.000000, 0.000000, 0.078513) 65 Ru ( 0.000000, 0.000000, -0.043669) 66 Ru ( 0.000000, 0.000000, -0.083701) 67 Ru ( 0.000000, 0.000000, -0.001594) 68 O ( 0.000000, 0.000000, -0.022716) 69 O ( 0.000000, 0.000000, -0.023067) 70 O ( 0.000000, 0.000000, -0.014178) 71 Ni ( 0.000000, 0.000000, 0.830018) 72 Ni ( 0.000000, 0.000000, 0.825959) 73 Ni ( 0.000000, 0.000000, 0.623951) 74 H ( 0.000000, 0.000000, 0.000816) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +398.574278 Potential: -553.079649 External: +0.000000 XC: -393.845813 Entropy (-ST): -0.376182 Local: +24.512357 -------------------------- Free energy: -524.215009 Extrapolated: -524.026918 Dipole-layer corrected work functions: 5.656964, 6.231322 eV Spin contamination: 4.273894 electrons Fermi level: -5.94414 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.07934 0.31242 -6.03813 0.28919 0 341 -6.01602 0.26936 -6.01140 0.26444 0 342 -5.97824 0.22140 -5.92937 0.14222 0 343 -5.90352 0.10245 -5.90364 0.10263 1 340 -6.05551 0.30089 -6.03733 0.28858 1 341 -5.99985 0.25096 -5.89967 0.09707 1 342 -5.97192 0.21181 -5.88843 0.08236 1 343 -5.92077 0.12840 -5.85983 0.05209 No gap Forces in eV/Ang: 0 O -0.00048 0.02503 -0.37607 1 O 0.00025 0.05607 0.44084 2 O -0.61431 0.00245 -0.68819 3 O 0.61414 0.00248 -0.68800 4 O 0.00078 -0.03851 -0.02697 5 O -0.00163 0.12576 0.46398 6 O 0.01067 -0.00020 -0.09436 7 O -0.01017 -0.00039 -0.09501 8 O -0.04720 -0.01128 -0.18482 9 O -0.00516 -0.02004 0.09563 10 O 0.02779 0.00253 0.02628 11 O -0.02230 0.00263 0.01474 12 O 0.01024 -0.13938 0.13134 13 O -0.02418 -0.00020 0.04752 14 O -0.00045 -0.02610 -0.37665 15 O 0.00032 -0.05514 0.45577 16 O -0.43493 0.01728 -0.68045 17 O 0.43446 0.01739 -0.68080 18 O 0.00106 0.03913 -0.03173 19 O -0.00212 -0.13781 0.46421 20 O -0.01157 -0.00773 -0.06908 21 O 0.01097 -0.00721 -0.06988 22 O -0.04676 0.01578 -0.18588 23 O -0.00412 0.01949 0.09421 24 O -0.00454 -0.00388 -0.00567 25 O -0.00232 -0.00194 -0.00398 26 O 0.01041 0.14098 0.12876 27 O -0.08184 0.02916 0.03549 28 O -0.00016 0.06828 0.07262 29 O 0.00040 -0.00125 -0.29963 30 O 0.00019 -0.00001 0.47658 31 O -0.42084 -0.01946 -0.68005 32 O 0.42033 -0.01958 -0.68047 33 O 0.00115 0.00192 -0.00832 34 O -0.00520 -0.00334 0.49571 35 O -0.01131 0.00577 -0.06966 36 O 0.01083 0.00539 -0.07024 37 O -0.04893 0.00125 -0.19111 38 O -0.00701 0.00317 -0.12936 39 O -0.00474 0.00591 -0.00547 40 O -0.00317 0.00496 -0.00288 41 O 0.08277 -0.00211 2.09237 42 O -0.07798 -0.02927 0.03163 43 O -0.00055 -0.06910 0.06600 44 O -0.00029 0.11567 1.40682 45 O -0.00027 -0.09775 1.39584 46 O 0.00043 -0.01534 1.46931 47 Ru 0.00003 0.01436 1.71094 48 Ru 0.00128 -0.00892 -2.48174 49 Ru -0.00115 -0.01193 0.36341 50 Ru -0.00018 -0.00028 -0.32552 51 Ru 0.00333 -0.06189 0.12820 52 Ru -0.01038 0.00074 -0.10095 53 Ru 0.08998 0.11055 -0.24674 54 Ru 0.03324 -0.00141 -0.36511 55 Ru 0.00006 -0.01926 1.71024 56 Ru 0.00007 -0.07158 -2.36085 57 Ru -0.00129 0.00957 0.37122 58 Ru 0.00006 0.07469 -0.34770 59 Ru 0.00360 0.06127 0.12867 60 Ru 0.00691 0.00434 0.03592 61 Ru 0.08702 -0.10798 -0.24287 62 Ru -0.00029 0.00469 1.58908 63 Ru 0.00020 0.07606 -2.33241 64 Ru -0.00147 -0.00243 0.37139 65 Ru -0.00021 -0.07136 -0.34564 66 Ru 0.00673 0.00162 0.13372 67 Ru 0.00650 -0.00376 0.03722 68 O -0.01275 -0.02348 0.14021 69 O -0.01505 0.01763 0.13986 70 O 0.02422 0.00142 0.04217 71 Ni 0.19512 1.54198 -0.64479 72 Ni 0.19480 -1.53358 -0.64296 73 Ni 0.11757 0.00190 -0.12168 74 H -0.44830 -0.00029 -0.50643 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197192 0.001778 20.160631 ( 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 -0.003115 0.007261 23.363183 ( 0.0000, 0.0000, 0.0000) 9 O 3.195785 0.000286 22.715559 ( 0.0000, 0.0000, 0.0000) 10 O 1.245688 1.551353 21.420943 ( 0.0000, 0.0000, 0.0000) 11 O 5.147718 1.551406 21.420934 ( 0.0000, 0.0000, 0.0000) 12 O -0.009677 0.090014 25.838022 ( 0.0000, 0.0000, 0.0000) 13 O 4.405956 1.554215 24.658080 ( 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 3.197071 3.104979 20.160967 ( 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 -0.002368 3.096630 23.362288 ( 0.0000, 0.0000, 0.0000) 23 O 3.195214 3.106173 22.712671 ( 0.0000, 0.0000, 0.0000) 24 O 1.240994 4.650596 21.408778 ( 0.0000, 0.0000, 0.0000) 25 O 5.151395 4.649972 21.409249 ( 0.0000, 0.0000, 0.0000) 26 O -0.008914 3.018287 25.837158 ( 0.0000, 0.0000, 0.0000) 27 O 4.391270 4.688470 24.643703 ( 0.0000, 0.0000, 0.0000) 28 O 1.994811 4.688544 24.643741 ( 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 3.197063 6.216809 20.161115 ( 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 -0.003466 6.216107 23.306747 ( 0.0000, 0.0000, 0.0000) 38 O 3.196649 6.216567 22.543268 ( 0.0000, 0.0000, 0.0000) 39 O 1.241023 7.781963 21.408924 ( 0.0000, 0.0000, 0.0000) 40 O 5.151696 7.782504 21.409172 ( 0.0000, 0.0000, 0.0000) 41 O -0.001914 6.215611 25.749527 ( 0.0000, 0.0000, 0.0000) 42 O 4.391120 7.742620 24.649396 ( 0.0000, 0.0000, 0.0000) 43 O 1.995106 7.742720 24.651125 ( 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 -0.001135 -0.005105 21.448301 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196390 1.552727 21.467534 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195208 -0.081893 24.918574 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003683 1.553483 24.750454 ( 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 -0.001174 3.110359 21.447858 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196389 4.631093 21.433693 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195162 3.187834 24.917883 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001362 6.216054 21.453941 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196617 7.802012 21.434248 ( 0.0000, 0.0000, 0.0000) 68 O 3.194689 3.071956 26.597738 ( 0.0000, 0.0000, 0.0000) 69 O 3.196566 0.039306 26.598034 ( 0.0000, 0.0000, 0.0000) 70 O 1.981190 1.553554 24.663096 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001202 7.764432 24.581439 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.000973 4.666913 24.579978 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.195317 6.215711 24.495295 ( 0.0000, 0.0000, 1.1000) 74 H 0.690499 6.215637 26.412402 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:01:09 -2.17 +inf -524.439102 4 1 +1.1856 iter: 2 08:02:03 -2.66 -2.40 -526.901102 3 1 +1.6955 iter: 3 08:02:57 -3.03 -1.84 -524.165126 3 1 +1.1480 iter: 4 08:03:51 -3.78 -2.93 -524.154255 3 1 +1.1222 iter: 5 08:04:45 -4.16 -3.03 -524.147121 3 1 +1.0824 iter: 6 08:05:39 -4.29 -3.18 -524.145150 3 1 +1.0773 iter: 7 08:06:33 -4.39 -3.19 -524.143082 3 1 +1.0891 iter: 8 08:07:27 -4.65 -3.12 -524.137250 2 1 +1.1043 iter: 9 08:08:20 -4.70 -3.37 -524.136091 3 1 +1.1249 iter: 10 08:09:14 -4.53 -3.34 -524.134619 3 1 +1.1195 iter: 11 08:10:08 -4.73 -3.44 -524.135234 3 1 +1.1244 iter: 12 08:11:02 -4.79 -3.39 -524.135541 2 1 +1.1313 iter: 13 08:11:56 -4.80 -3.40 -524.133723 3 1 +1.1364 iter: 14 08:12:50 -4.60 -3.64 -524.133581 3 1 +1.1385 iter: 15 08:13:43 -4.72 -3.72 -524.133803 3 1 +1.1468 iter: 16 08:14:37 -5.27 -3.74 -524.133502 2 1 +1.1328 iter: 17 08:15:31 -5.52 -3.71 -524.133359 3 1 +1.1367 iter: 18 08:16:25 -6.11 -3.77 -524.133396 2 1 +1.1382 iter: 19 08:17:19 -5.90 -3.79 -524.133405 2 1 +1.1430 iter: 20 08:18:13 -6.38 -3.89 -524.133201 2 1 +1.1395 iter: 21 08:19:07 -6.10 -3.91 -524.133284 2 1 +1.1408 iter: 22 08:20:00 -5.92 -3.92 -524.133653 2 1 +1.1482 iter: 23 08:20:54 -6.14 -3.85 -524.133499 2 1 +1.1453 iter: 24 08:21:48 -5.94 -3.86 -524.134178 2 1 +1.1543 iter: 25 08:22:42 -6.13 -3.79 -524.134871 2 1 +1.1576 iter: 26 08:23:36 -6.27 -3.59 -524.134245 2 1 +1.1614 iter: 27 08:24:30 -5.88 -3.79 -524.133473 2 1 +1.1626 iter: 28 08:25:23 -6.40 -3.90 -524.133583 2 1 +1.1637 iter: 29 08:26:17 -6.15 -3.94 -524.133773 2 1 +1.1650 iter: 30 08:27:11 -6.19 -3.80 -524.133508 2 1 +1.1664 iter: 31 08:28:05 -6.17 -4.05 -524.133541 2 1 +1.1703 Converged after 31 iterations. Dipole moment: (-57.807977, -53.030181, -0.211626) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.165432) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.022114) 1 O ( 0.000000, 0.000000, 0.001124) 2 O ( 0.000000, 0.000000, 0.012336) 3 O ( 0.000000, 0.000000, 0.012187) 4 O ( 0.000000, 0.000000, -0.010324) 5 O ( 0.000000, 0.000000, -0.015801) 6 O ( 0.000000, 0.000000, -0.000357) 7 O ( 0.000000, 0.000000, -0.000372) 8 O ( 0.000000, 0.000000, 0.044729) 9 O ( 0.000000, 0.000000, 0.017207) 10 O ( 0.000000, 0.000000, 0.009217) 11 O ( 0.000000, 0.000000, 0.007498) 12 O ( 0.000000, 0.000000, -0.208988) 13 O ( 0.000000, 0.000000, -0.013748) 14 O ( 0.000000, 0.000000, 0.022159) 15 O ( 0.000000, 0.000000, 0.001334) 16 O ( 0.000000, 0.000000, 0.021850) 17 O ( 0.000000, 0.000000, 0.021878) 18 O ( 0.000000, 0.000000, -0.010698) 19 O ( 0.000000, 0.000000, -0.015578) 20 O ( 0.000000, 0.000000, 0.000856) 21 O ( 0.000000, 0.000000, 0.000877) 22 O ( 0.000000, 0.000000, 0.044846) 23 O ( 0.000000, 0.000000, 0.017641) 24 O ( 0.000000, 0.000000, -0.000196) 25 O ( 0.000000, 0.000000, 0.000621) 26 O ( 0.000000, 0.000000, -0.208989) 27 O ( 0.000000, 0.000000, 0.025441) 28 O ( 0.000000, 0.000000, 0.025733) 29 O ( 0.000000, 0.000000, 0.018825) 30 O ( 0.000000, 0.000000, 0.002998) 31 O ( 0.000000, 0.000000, 0.020978) 32 O ( 0.000000, 0.000000, 0.021009) 33 O ( 0.000000, 0.000000, -0.008115) 34 O ( 0.000000, 0.000000, -0.005955) 35 O ( 0.000000, 0.000000, 0.000546) 36 O ( 0.000000, 0.000000, 0.000565) 37 O ( 0.000000, 0.000000, 0.056502) 38 O ( 0.000000, 0.000000, 0.046831) 39 O ( 0.000000, 0.000000, 0.000049) 40 O ( 0.000000, 0.000000, 0.000912) 41 O ( 0.000000, 0.000000, 0.044547) 42 O ( 0.000000, 0.000000, 0.025748) 43 O ( 0.000000, 0.000000, 0.026083) 44 O ( 0.000000, 0.000000, 0.026073) 45 O ( 0.000000, 0.000000, 0.003997) 46 O ( 0.000000, 0.000000, -0.153060) 47 Ru ( 0.000000, 0.000000, 0.129281) 48 Ru ( 0.000000, 0.000000, 0.729439) 49 Ru ( 0.000000, 0.000000, -0.010178) 50 Ru ( 0.000000, 0.000000, -0.067632) 51 Ru ( 0.000000, 0.000000, 0.081481) 52 Ru ( 0.000000, 0.000000, 0.024222) 53 Ru ( 0.000000, 0.000000, 0.006750) 54 Ru ( 0.000000, 0.000000, -1.094468) 55 Ru ( 0.000000, 0.000000, 0.172198) 56 Ru ( 0.000000, 0.000000, -0.708301) 57 Ru ( 0.000000, 0.000000, -0.007928) 58 Ru ( 0.000000, 0.000000, -0.045176) 59 Ru ( 0.000000, 0.000000, 0.076003) 60 Ru ( 0.000000, 0.000000, -0.007858) 61 Ru ( 0.000000, 0.000000, 0.007131) 62 Ru ( 0.000000, 0.000000, 0.501098) 63 Ru ( 0.000000, 0.000000, -0.542613) 64 Ru ( 0.000000, 0.000000, 0.083344) 65 Ru ( 0.000000, 0.000000, -0.045930) 66 Ru ( 0.000000, 0.000000, -0.077452) 67 Ru ( 0.000000, 0.000000, -0.009893) 68 O ( 0.000000, 0.000000, -0.026031) 69 O ( 0.000000, 0.000000, -0.026456) 70 O ( 0.000000, 0.000000, -0.013993) 71 Ni ( 0.000000, 0.000000, 0.808900) 72 Ni ( 0.000000, 0.000000, 0.805027) 73 Ni ( 0.000000, 0.000000, 0.629006) 74 H ( 0.000000, 0.000000, 0.000685) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +397.745439 Potential: -552.483264 External: +0.000000 XC: -393.718284 Entropy (-ST): -0.372356 Local: +24.508746 -------------------------- Free energy: -524.319719 Extrapolated: -524.133541 Dipole-layer corrected work functions: 5.658935, 6.300989 eV Spin contamination: 4.203612 electrons Fermi level: -5.97996 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10582 0.30845 -6.07532 0.29024 0 341 -6.05063 0.26810 -6.04909 0.26647 0 342 -6.01972 0.22965 -5.96398 0.14025 0 343 -5.94028 0.10379 -5.93753 0.09991 1 340 -6.09145 0.30096 -6.07283 0.28833 1 341 -6.03958 0.25573 -5.93559 0.09722 1 342 -6.01036 0.21582 -5.92570 0.08417 1 343 -5.95206 0.12134 -5.89573 0.05216 No gap Forces in eV/Ang: 0 O -0.00052 0.03089 -0.36897 1 O 0.00024 0.03890 0.42539 2 O -0.60133 0.00503 -0.68982 3 O 0.60112 0.00506 -0.68964 4 O 0.00084 -0.03737 -0.00444 5 O -0.00110 0.13370 0.47363 6 O 0.01446 0.00075 -0.08601 7 O -0.01395 0.00057 -0.08652 8 O -0.03553 0.05649 -0.16132 9 O -0.00485 -0.00956 0.08130 10 O 0.02425 0.00176 0.03836 11 O -0.02234 0.00194 0.02750 12 O 0.00845 -0.05424 0.01590 13 O 0.03397 -0.00033 0.02438 14 O -0.00050 -0.02973 -0.37071 15 O 0.00031 -0.04672 0.48608 16 O -0.46082 0.01627 -0.67970 17 O 0.46036 0.01640 -0.68006 18 O 0.00123 0.03185 -0.01840 19 O -0.00157 -0.14632 0.47053 20 O -0.00861 -0.00864 -0.06372 21 O 0.00797 -0.00812 -0.06431 22 O -0.03558 -0.05480 -0.15719 23 O -0.00291 0.01003 0.08514 24 O 0.00317 0.00663 0.00224 25 O -0.00687 0.00736 0.00126 26 O 0.00795 0.05612 0.01485 27 O -0.01583 -0.00766 0.02033 28 O 0.01772 0.02756 0.05014 29 O 0.00029 -0.00334 -0.29894 30 O 0.00021 0.00807 0.46673 31 O -0.41987 -0.02031 -0.67666 32 O 0.41939 -0.02044 -0.67706 33 O 0.00178 0.00498 0.00022 34 O -0.00519 -0.00273 0.49742 35 O -0.01072 0.00595 -0.06717 36 O 0.01019 0.00556 -0.06755 37 O -0.04243 0.00112 0.02973 38 O -0.00890 0.00370 -0.08599 39 O 0.00296 -0.00444 0.00269 40 O -0.00754 -0.00433 0.00259 41 O -1.02098 -0.00265 0.38855 42 O -0.01343 0.00771 0.01748 43 O 0.01709 -0.02686 0.04406 44 O -0.00025 0.12634 1.40289 45 O -0.00021 -0.06966 1.36470 46 O 0.00041 -0.05667 1.45104 47 Ru 0.00002 0.01877 1.71665 48 Ru 0.00123 0.00956 -2.47854 49 Ru -0.00116 -0.01275 0.34450 50 Ru -0.00051 -0.00144 -0.31288 51 Ru -0.00046 -0.03911 0.00244 52 Ru -0.00648 0.00585 -0.06839 53 Ru 0.04749 0.05824 0.02915 54 Ru 0.02627 -0.00158 -0.15450 55 Ru 0.00006 -0.02162 1.71937 56 Ru 0.00008 -0.08482 -2.40732 57 Ru -0.00132 0.01430 0.35897 58 Ru 0.00024 0.07782 -0.33358 59 Ru -0.00014 0.03974 0.00387 60 Ru 0.00319 -0.00772 0.01514 61 Ru 0.04496 -0.05489 0.03187 62 Ru -0.00028 0.00292 1.61406 63 Ru 0.00020 0.07304 -2.27499 64 Ru -0.00130 -0.00481 0.36625 65 Ru -0.00004 -0.07380 -0.32915 66 Ru 0.00514 0.00147 0.04486 67 Ru 0.00277 0.00361 0.01790 68 O -0.01249 -0.01294 -0.10289 69 O -0.01373 0.00857 -0.10219 70 O -0.00372 0.00127 0.01504 71 Ni 0.13853 0.81307 -0.24569 72 Ni 0.13728 -0.80007 -0.24223 73 Ni 0.08876 0.00171 -0.11607 74 H 0.62533 -0.00053 0.52680 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197214 0.000775 20.160365 ( 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 -0.004137 0.008323 23.358734 ( 0.0000, 0.0000, 0.0000) 9 O 3.195654 -0.000037 22.717818 ( 0.0000, 0.0000, 0.0000) 10 O 1.246356 1.551405 21.421885 ( 0.0000, 0.0000, 0.0000) 11 O 5.147123 1.551462 21.421583 ( 0.0000, 0.0000, 0.0000) 12 O -0.009440 0.088013 25.839200 ( 0.0000, 0.0000, 0.0000) 13 O 4.406481 1.554207 24.658880 ( 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 3.197103 3.105875 20.160390 ( 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 -0.003388 3.095632 23.357914 ( 0.0000, 0.0000, 0.0000) 23 O 3.195129 3.106502 22.714998 ( 0.0000, 0.0000, 0.0000) 24 O 1.241028 4.650704 21.408786 ( 0.0000, 0.0000, 0.0000) 25 O 5.151242 4.650107 21.409248 ( 0.0000, 0.0000, 0.0000) 26 O -0.008687 3.020336 25.838298 ( 0.0000, 0.0000, 0.0000) 27 O 4.390417 4.688506 24.644343 ( 0.0000, 0.0000, 0.0000) 28 O 1.995166 4.689543 24.645223 ( 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 3.197106 6.216922 20.161065 ( 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 -0.004638 6.216138 23.306097 ( 0.0000, 0.0000, 0.0000) 38 O 3.196424 6.216662 22.540695 ( 0.0000, 0.0000, 0.0000) 39 O 1.241052 7.781912 21.408942 ( 0.0000, 0.0000, 0.0000) 40 O 5.151524 7.782449 21.409205 ( 0.0000, 0.0000, 0.0000) 41 O -0.021894 6.215544 25.771000 ( 0.0000, 0.0000, 0.0000) 42 O 4.390341 7.742584 24.649954 ( 0.0000, 0.0000, 0.0000) 43 O 1.995446 7.741729 24.652442 ( 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 -0.001123 -0.006296 21.449187 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196192 1.552849 21.465500 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196750 -0.080000 24.917549 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002938 1.553442 24.744964 ( 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 -0.001153 3.111558 21.448776 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196499 4.630966 21.434232 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196634 3.186026 24.916938 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001215 6.216094 21.455716 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196715 7.802059 21.434851 ( 0.0000, 0.0000, 0.0000) 68 O 3.194355 3.071542 26.596586 ( 0.0000, 0.0000, 0.0000) 69 O 3.196192 0.039594 26.596894 ( 0.0000, 0.0000, 0.0000) 70 O 1.981274 1.553588 24.663674 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.002857 7.790844 24.572290 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.003058 4.640818 24.570911 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.197868 6.215758 24.492167 ( 0.0000, 0.0000, 1.1000) 74 H 0.700140 6.215625 26.419683 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:30:39 -2.03 +inf -527.816678 3 1 +1.9779 iter: 2 08:31:33 -1.63 -1.80 -577.345288 34 1 +3.6583 iter: 3 08:32:27 -1.95 -1.31 -524.967736 36 1 +1.5595 iter: 4 08:33:21 -2.55 -2.15 -524.377674 4 1 +1.3199 iter: 5 08:34:15 -2.76 -2.52 -524.236273 3 1 +1.1257 iter: 6 08:35:09 -3.70 -2.74 -524.227676 3 1 +1.1060 iter: 7 08:36:03 -3.63 -2.82 -524.195059 3 1 +1.0404 iter: 8 08:36:57 -4.00 -2.98 -524.183732 3 1 +1.0519 iter: 9 08:37:50 -3.99 -3.15 -524.185703 3 1 +1.0392 iter: 10 08:38:44 -4.10 -3.16 -524.189508 3 1 +1.0287 iter: 11 08:39:38 -4.30 -3.30 -524.196182 3 1 +1.0201 iter: 12 08:40:32 -4.80 -3.29 -524.195989 2 1 +1.0290 iter: 13 08:41:26 -4.98 -3.35 -524.199020 2 1 +1.0473 iter: 14 08:42:20 -4.73 -3.35 -524.206458 3 1 +1.0697 iter: 15 08:43:14 -5.16 -3.26 -524.204799 3 1 +1.0656 iter: 16 08:44:07 -5.25 -3.28 -524.209027 3 1 +1.0623 iter: 17 08:45:01 -5.48 -3.23 -524.204638 3 1 +1.0685 iter: 18 08:45:55 -5.28 -3.29 -524.201205 3 1 +1.0712 iter: 19 08:46:49 -5.53 -3.39 -524.200724 2 1 +1.0680 iter: 20 08:47:43 -5.23 -3.41 -524.199608 2 1 +1.0577 iter: 21 08:48:37 -5.07 -3.49 -524.198824 2 1 +1.0545 iter: 22 08:49:31 -5.40 -3.48 -524.198087 2 1 +1.0466 iter: 23 08:50:24 -5.59 -3.60 -524.197941 2 1 +1.0448 iter: 24 08:51:18 -5.59 -3.56 -524.197462 2 1 +1.0444 iter: 25 08:52:12 -5.67 -3.69 -524.197395 2 1 +1.0447 iter: 26 08:53:06 -5.64 -3.66 -524.197283 2 1 +1.0527 iter: 27 08:54:00 -5.81 -3.83 -524.197121 2 1 +1.0535 iter: 28 08:54:54 -5.90 -3.84 -524.197099 2 1 +1.0572 iter: 29 08:55:48 -6.40 -3.90 -524.197057 2 1 +1.0540 iter: 30 08:56:41 -5.91 -3.91 -524.197259 2 1 +1.0527 iter: 31 08:57:35 -6.18 -3.91 -524.196974 2 1 +1.0546 iter: 32 08:58:29 -6.37 -4.00 -524.196936 2 1 +1.0545 iter: 33 08:59:23 -6.40 -3.91 -524.196973 2 1 +1.0519 iter: 34 09:00:17 -6.24 -3.81 -524.196986 2 1 +1.0598 iter: 35 09:01:11 -5.82 -3.86 -524.197384 2 1 +1.0732 iter: 36 09:02:05 -6.39 -3.96 -524.197033 2 1 +1.0675 iter: 37 09:02:59 -6.77 -4.06 -524.196976 2 1 +1.0692 Converged after 37 iterations. Dipole moment: (-56.730019, -52.932702, -0.225502) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.068114) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.021301) 1 O ( 0.000000, 0.000000, 0.001113) 2 O ( 0.000000, 0.000000, 0.012016) 3 O ( 0.000000, 0.000000, 0.011888) 4 O ( 0.000000, 0.000000, -0.010512) 5 O ( 0.000000, 0.000000, -0.015432) 6 O ( 0.000000, 0.000000, -0.000432) 7 O ( 0.000000, 0.000000, -0.000466) 8 O ( 0.000000, 0.000000, 0.044573) 9 O ( 0.000000, 0.000000, 0.018051) 10 O ( 0.000000, 0.000000, 0.009006) 11 O ( 0.000000, 0.000000, 0.007743) 12 O ( 0.000000, 0.000000, -0.210970) 13 O ( 0.000000, 0.000000, -0.013363) 14 O ( 0.000000, 0.000000, 0.021921) 15 O ( 0.000000, 0.000000, 0.000790) 16 O ( 0.000000, 0.000000, 0.021762) 17 O ( 0.000000, 0.000000, 0.021767) 18 O ( 0.000000, 0.000000, -0.009898) 19 O ( 0.000000, 0.000000, -0.015382) 20 O ( 0.000000, 0.000000, 0.000547) 21 O ( 0.000000, 0.000000, 0.000516) 22 O ( 0.000000, 0.000000, 0.044202) 23 O ( 0.000000, 0.000000, 0.018007) 24 O ( 0.000000, 0.000000, 0.000171) 25 O ( 0.000000, 0.000000, 0.001071) 26 O ( 0.000000, 0.000000, -0.210338) 27 O ( 0.000000, 0.000000, 0.025315) 28 O ( 0.000000, 0.000000, 0.026252) 29 O ( 0.000000, 0.000000, 0.018224) 30 O ( 0.000000, 0.000000, 0.002305) 31 O ( 0.000000, 0.000000, 0.021441) 32 O ( 0.000000, 0.000000, 0.021446) 33 O ( 0.000000, 0.000000, -0.007749) 34 O ( 0.000000, 0.000000, -0.005826) 35 O ( 0.000000, 0.000000, 0.000615) 36 O ( 0.000000, 0.000000, 0.000583) 37 O ( 0.000000, 0.000000, 0.051033) 38 O ( 0.000000, 0.000000, 0.046189) 39 O ( 0.000000, 0.000000, 0.000356) 40 O ( 0.000000, 0.000000, 0.001278) 41 O ( 0.000000, 0.000000, 0.042326) 42 O ( 0.000000, 0.000000, 0.025548) 43 O ( 0.000000, 0.000000, 0.026545) 44 O ( 0.000000, 0.000000, 0.011553) 45 O ( 0.000000, 0.000000, 0.018272) 46 O ( 0.000000, 0.000000, -0.156377) 47 Ru ( 0.000000, 0.000000, 0.143561) 48 Ru ( 0.000000, 0.000000, 0.746331) 49 Ru ( 0.000000, 0.000000, -0.010877) 50 Ru ( 0.000000, 0.000000, -0.070944) 51 Ru ( 0.000000, 0.000000, 0.082839) 52 Ru ( 0.000000, 0.000000, 0.033930) 53 Ru ( 0.000000, 0.000000, 0.003480) 54 Ru ( 0.000000, 0.000000, -1.109955) 55 Ru ( 0.000000, 0.000000, 0.150191) 56 Ru ( 0.000000, 0.000000, -0.615533) 57 Ru ( 0.000000, 0.000000, -0.011808) 58 Ru ( 0.000000, 0.000000, -0.047449) 59 Ru ( 0.000000, 0.000000, 0.079196) 60 Ru ( 0.000000, 0.000000, -0.004073) 61 Ru ( 0.000000, 0.000000, 0.003314) 62 Ru ( 0.000000, 0.000000, 0.510863) 63 Ru ( 0.000000, 0.000000, -0.664816) 64 Ru ( 0.000000, 0.000000, 0.080606) 65 Ru ( 0.000000, 0.000000, -0.046005) 66 Ru ( 0.000000, 0.000000, -0.076120) 67 Ru ( 0.000000, 0.000000, -0.005657) 68 O ( 0.000000, 0.000000, -0.027768) 69 O ( 0.000000, 0.000000, -0.027871) 70 O ( 0.000000, 0.000000, -0.013983) 71 Ni ( 0.000000, 0.000000, 0.784905) 72 Ni ( 0.000000, 0.000000, 0.780568) 73 Ni ( 0.000000, 0.000000, 0.624918) 74 H ( 0.000000, 0.000000, 0.000436) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +396.000495 Potential: -551.145841 External: +0.000000 XC: -393.337921 Entropy (-ST): -0.370393 Local: +24.471488 -------------------------- Free energy: -524.382172 Extrapolated: -524.196976 Dipole-layer corrected work functions: 5.658639, 6.342793 eV Spin contamination: 4.259281 electrons Fermi level: -6.00072 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.12011 0.30530 -6.09682 0.29079 0 341 -6.07300 0.26978 -6.07587 0.27268 0 342 -6.03775 0.22572 -5.98499 0.14067 0 343 -5.95936 0.10141 -5.96128 0.10415 1 340 -6.11152 0.30056 -6.09500 0.28942 1 341 -6.05788 0.25276 -5.95401 0.09403 1 342 -6.02972 0.21369 -5.95246 0.09195 1 343 -5.97264 0.12106 -5.91884 0.05427 No gap Forces in eV/Ang: 0 O -0.00051 0.03002 -0.36944 1 O 0.00021 0.04513 0.46346 2 O -0.60476 -0.00278 -0.68998 3 O 0.60442 -0.00276 -0.68974 4 O 0.00076 -0.01377 -0.00316 5 O -0.00061 0.13952 0.47721 6 O 0.01328 -0.00108 -0.08756 7 O -0.01302 -0.00127 -0.08799 8 O -0.00740 0.13643 -0.10737 9 O -0.00378 0.00163 0.04900 10 O 0.01228 0.00106 0.02992 11 O -0.01702 0.00147 0.02267 12 O 0.01509 0.02055 -0.05757 13 O 0.05173 -0.00039 0.01602 14 O -0.00049 -0.03275 -0.36976 15 O 0.00028 -0.03014 0.44355 16 O -0.43636 0.01821 -0.68017 17 O 0.43599 0.01833 -0.68052 18 O 0.00122 0.02048 0.00791 19 O -0.00103 -0.15195 0.48006 20 O -0.01054 -0.00680 -0.06937 21 O 0.00987 -0.00616 -0.06974 22 O -0.01016 -0.13352 -0.10463 23 O -0.00047 0.00215 0.04569 24 O -0.00168 0.01930 0.01018 25 O 0.00188 0.01895 0.00618 26 O 0.01428 -0.02255 -0.06022 27 O 0.05780 -0.10948 -0.00401 28 O -0.00199 -0.03172 0.06234 29 O -0.00013 0.00032 -0.29725 30 O 0.00014 -0.01267 0.47160 31 O -0.43956 -0.01563 -0.67985 32 O 0.43917 -0.01574 -0.68029 33 O 0.00232 -0.00281 0.00090 34 O -0.00544 -0.00307 0.49597 35 O -0.00871 0.00581 -0.06944 36 O 0.00813 0.00528 -0.06962 37 O -0.01927 0.00003 0.14689 38 O -0.00785 -0.00091 -0.07328 39 O -0.00183 -0.01871 0.01048 40 O 0.00116 -0.01797 0.00732 41 O -0.36783 -0.00071 0.25765 42 O 0.05751 0.10982 -0.00530 43 O -0.00285 0.03351 0.05815 44 O -0.00012 0.08887 1.41479 45 O -0.00011 -0.09968 1.41064 46 O 0.00032 0.01086 1.47129 47 Ru 0.00009 0.02041 1.71755 48 Ru 0.00113 0.00181 -2.47768 49 Ru -0.00108 -0.02025 0.35185 50 Ru -0.00101 0.00196 -0.31892 51 Ru -0.00454 -0.00623 -0.11468 52 Ru -0.00102 -0.00489 -0.01551 53 Ru 0.01239 -0.03286 0.02751 54 Ru 0.01621 0.00284 -0.00134 55 Ru 0.00010 -0.02261 1.71917 56 Ru 0.00007 -0.07367 -2.32286 57 Ru -0.00117 0.01443 0.34417 58 Ru 0.00094 0.08326 -0.33325 59 Ru -0.00444 0.01088 -0.11488 60 Ru 0.00057 -0.00885 -0.00919 61 Ru 0.01078 0.03309 0.02581 62 Ru -0.00038 0.00255 1.61510 63 Ru 0.00018 0.06873 -2.36226 64 Ru -0.00102 0.00053 0.36495 65 Ru 0.00074 -0.08162 -0.33406 66 Ru 0.00362 0.00074 0.01506 67 Ru 0.00008 0.01569 -0.00916 68 O -0.01142 -0.01809 -0.08800 69 O -0.01364 0.01396 -0.09101 70 O 0.00499 0.00090 -0.00392 71 Ni 0.06515 0.10986 0.09292 72 Ni 0.06462 -0.10797 0.09266 73 Ni 0.02979 0.00141 -0.09093 74 H 0.19698 -0.00044 0.10595 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197232 0.000312 20.160222 ( 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 -0.004500 0.011008 23.355784 ( 0.0000, 0.0000, 0.0000) 9 O 3.195556 -0.000086 22.719215 ( 0.0000, 0.0000, 0.0000) 10 O 1.246728 1.551436 21.422622 ( 0.0000, 0.0000, 0.0000) 11 O 5.146683 1.551502 21.422123 ( 0.0000, 0.0000, 0.0000) 12 O -0.009106 0.087878 25.838513 ( 0.0000, 0.0000, 0.0000) 13 O 4.407481 1.554199 24.659374 ( 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 3.197132 3.106451 20.160404 ( 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 -0.003801 3.093018 23.355024 ( 0.0000, 0.0000, 0.0000) 23 O 3.195101 3.106622 22.716340 ( 0.0000, 0.0000, 0.0000) 24 O 1.240993 4.651074 21.408968 ( 0.0000, 0.0000, 0.0000) 25 O 5.151252 4.650478 21.409357 ( 0.0000, 0.0000, 0.0000) 26 O -0.008369 3.020443 25.837552 ( 0.0000, 0.0000, 0.0000) 27 O 4.391240 4.686509 24.644418 ( 0.0000, 0.0000, 0.0000) 28 O 1.995177 4.689206 24.646724 ( 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 3.197158 6.216888 20.161061 ( 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 -0.005246 6.216145 23.308425 ( 0.0000, 0.0000, 0.0000) 38 O 3.196233 6.216663 22.538739 ( 0.0000, 0.0000, 0.0000) 39 O 1.241013 7.781565 21.409132 ( 0.0000, 0.0000, 0.0000) 40 O 5.151517 7.782113 21.409342 ( 0.0000, 0.0000, 0.0000) 41 O -0.031378 6.215518 25.782479 ( 0.0000, 0.0000, 0.0000) 42 O 4.391176 7.744587 24.649987 ( 0.0000, 0.0000, 0.0000) 43 O 1.995438 7.742100 24.653830 ( 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 -0.001200 -0.006685 21.447384 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196127 1.552776 21.464752 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197353 -0.080162 24.917488 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002473 1.553487 24.743542 ( 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 -0.001227 3.112035 21.446974 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196537 4.630790 21.434196 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197191 3.186208 24.916863 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001115 6.216116 21.456478 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196742 7.802354 21.434827 ( 0.0000, 0.0000, 0.0000) 68 O 3.194072 3.071105 26.595026 ( 0.0000, 0.0000, 0.0000) 69 O 3.195858 0.039926 26.595278 ( 0.0000, 0.0000, 0.0000) 70 O 1.981422 1.553612 24.663754 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.004979 7.799248 24.571640 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.005166 4.632508 24.570271 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.198985 6.215794 24.489818 ( 0.0000, 0.0000, 1.1000) 74 H 0.704358 6.215614 26.421767 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:05:25 -2.88 +inf -524.268248 3 1 +1.0774 iter: 2 09:06:19 -3.41 -2.74 -524.526277 3 1 +0.7635 iter: 3 09:07:13 -3.75 -2.38 -524.224414 3 1 +1.0228 iter: 4 09:08:07 -4.31 -3.10 -524.213818 3 1 +1.0169 iter: 5 09:09:00 -4.60 -3.41 -524.212372 2 1 +1.0264 iter: 6 09:09:54 -4.69 -3.51 -524.213142 2 1 +1.0222 iter: 7 09:10:48 -5.18 -3.30 -524.211156 3 1 +1.0330 iter: 8 09:11:42 -5.11 -3.56 -524.209678 2 1 +1.0384 iter: 9 09:12:36 -5.20 -3.76 -524.209598 2 1 +1.0415 iter: 10 09:13:29 -5.63 -3.84 -524.209904 2 1 +1.0470 iter: 11 09:14:23 -6.06 -3.82 -524.210442 2 1 +1.0499 iter: 12 09:15:17 -6.22 -3.73 -524.209991 2 1 +1.0520 iter: 13 09:16:11 -5.96 -3.94 -524.209975 2 1 +1.0531 iter: 14 09:17:05 -5.73 -4.02 -524.209855 2 1 +1.0520 iter: 15 09:17:59 -6.14 -4.06 -524.210051 2 1 +1.0534 Converged after 15 iterations. Dipole moment: (-56.248491, -53.077902, -0.230865) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.052216) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.021779) 1 O ( 0.000000, 0.000000, 0.001100) 2 O ( 0.000000, 0.000000, 0.012209) 3 O ( 0.000000, 0.000000, 0.012103) 4 O ( 0.000000, 0.000000, -0.010561) 5 O ( 0.000000, 0.000000, -0.015440) 6 O ( 0.000000, 0.000000, -0.000326) 7 O ( 0.000000, 0.000000, -0.000362) 8 O ( 0.000000, 0.000000, 0.044150) 9 O ( 0.000000, 0.000000, 0.017726) 10 O ( 0.000000, 0.000000, 0.008773) 11 O ( 0.000000, 0.000000, 0.007723) 12 O ( 0.000000, 0.000000, -0.208965) 13 O ( 0.000000, 0.000000, -0.013401) 14 O ( 0.000000, 0.000000, 0.021754) 15 O ( 0.000000, 0.000000, 0.001044) 16 O ( 0.000000, 0.000000, 0.021565) 17 O ( 0.000000, 0.000000, 0.021554) 18 O ( 0.000000, 0.000000, -0.010204) 19 O ( 0.000000, 0.000000, -0.015452) 20 O ( 0.000000, 0.000000, 0.000673) 21 O ( 0.000000, 0.000000, 0.000617) 22 O ( 0.000000, 0.000000, 0.043875) 23 O ( 0.000000, 0.000000, 0.017799) 24 O ( 0.000000, 0.000000, 0.000261) 25 O ( 0.000000, 0.000000, 0.001160) 26 O ( 0.000000, 0.000000, -0.208454) 27 O ( 0.000000, 0.000000, 0.025194) 28 O ( 0.000000, 0.000000, 0.026498) 29 O ( 0.000000, 0.000000, 0.018345) 30 O ( 0.000000, 0.000000, 0.002282) 31 O ( 0.000000, 0.000000, 0.021503) 32 O ( 0.000000, 0.000000, 0.021492) 33 O ( 0.000000, 0.000000, -0.007768) 34 O ( 0.000000, 0.000000, -0.005974) 35 O ( 0.000000, 0.000000, 0.000649) 36 O ( 0.000000, 0.000000, 0.000594) 37 O ( 0.000000, 0.000000, 0.049466) 38 O ( 0.000000, 0.000000, 0.045284) 39 O ( 0.000000, 0.000000, 0.000426) 40 O ( 0.000000, 0.000000, 0.001348) 41 O ( 0.000000, 0.000000, 0.042559) 42 O ( 0.000000, 0.000000, 0.025430) 43 O ( 0.000000, 0.000000, 0.026793) 44 O ( 0.000000, 0.000000, 0.014366) 45 O ( 0.000000, 0.000000, 0.013843) 46 O ( 0.000000, 0.000000, -0.155833) 47 Ru ( 0.000000, 0.000000, 0.149387) 48 Ru ( 0.000000, 0.000000, 0.740522) 49 Ru ( 0.000000, 0.000000, -0.009272) 50 Ru ( 0.000000, 0.000000, -0.070509) 51 Ru ( 0.000000, 0.000000, 0.080294) 52 Ru ( 0.000000, 0.000000, 0.032720) 53 Ru ( 0.000000, 0.000000, 0.002475) 54 Ru ( 0.000000, 0.000000, -1.107658) 55 Ru ( 0.000000, 0.000000, 0.150597) 56 Ru ( 0.000000, 0.000000, -0.642107) 57 Ru ( 0.000000, 0.000000, -0.009842) 58 Ru ( 0.000000, 0.000000, -0.047239) 59 Ru ( 0.000000, 0.000000, 0.076621) 60 Ru ( 0.000000, 0.000000, -0.007382) 61 Ru ( 0.000000, 0.000000, 0.002357) 62 Ru ( 0.000000, 0.000000, 0.506235) 63 Ru ( 0.000000, 0.000000, -0.637231) 64 Ru ( 0.000000, 0.000000, 0.083319) 65 Ru ( 0.000000, 0.000000, -0.047588) 66 Ru ( 0.000000, 0.000000, -0.072441) 67 Ru ( 0.000000, 0.000000, -0.009971) 68 O ( 0.000000, 0.000000, -0.028152) 69 O ( 0.000000, 0.000000, -0.028270) 70 O ( 0.000000, 0.000000, -0.014182) 71 Ni ( 0.000000, 0.000000, 0.777828) 72 Ni ( 0.000000, 0.000000, 0.773502) 73 Ni ( 0.000000, 0.000000, 0.630803) 74 H ( 0.000000, 0.000000, 0.000349) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +395.883519 Potential: -551.101299 External: +0.000000 XC: -393.270937 Entropy (-ST): -0.369171 Local: +24.463252 -------------------------- Free energy: -524.394637 Extrapolated: -524.210051 Dipole-layer corrected work functions: 5.656191, 6.356616 eV Spin contamination: 4.250603 electrons Fermi level: -6.00640 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.11901 0.30161 -6.10319 0.29129 0 341 -6.07817 0.26924 -6.08199 0.27310 0 342 -6.04395 0.22647 -5.99174 0.14240 0 343 -5.96536 0.10186 -5.96679 0.10390 1 340 -6.11653 0.30016 -6.10053 0.28930 1 341 -6.06440 0.25377 -5.96288 0.09839 1 342 -6.03626 0.21500 -5.95786 0.09157 1 343 -5.97900 0.12210 -5.92420 0.05397 No gap Forces in eV/Ang: 0 O -0.00042 0.03216 -0.37161 1 O 0.00024 0.04111 0.45254 2 O -0.60815 -0.00022 -0.68963 3 O 0.60776 -0.00020 -0.68929 4 O 0.00060 -0.01109 -0.00025 5 O -0.00064 0.14087 0.48755 6 O 0.01426 -0.00079 -0.08300 7 O -0.01421 -0.00095 -0.08357 8 O 0.01437 0.09243 -0.04364 9 O -0.00596 -0.00213 0.04081 10 O 0.02247 0.00075 0.00402 11 O -0.02739 0.00116 -0.00241 12 O 0.02719 -0.04108 -0.11717 13 O 0.05436 -0.00099 0.00859 14 O -0.00040 -0.03338 -0.37053 15 O 0.00029 -0.04266 0.45751 16 O -0.43715 0.01742 -0.67595 17 O 0.43684 0.01753 -0.67638 18 O 0.00095 0.01521 0.00523 19 O -0.00099 -0.15277 0.48952 20 O -0.00863 -0.00719 -0.06543 21 O 0.00803 -0.00641 -0.06576 22 O 0.00867 -0.09539 -0.04836 23 O -0.00219 0.00560 0.04060 24 O -0.00524 0.02108 0.00984 25 O 0.00556 0.01878 0.00464 26 O 0.02604 0.03878 -0.11774 27 O 0.05251 -0.13008 -0.01243 28 O -0.02985 -0.04862 0.06083 29 O -0.00047 -0.00093 -0.29661 30 O 0.00015 0.00277 0.46986 31 O -0.44287 -0.01728 -0.67579 32 O 0.44256 -0.01740 -0.67626 33 O 0.00218 -0.00084 -0.01173 34 O -0.00545 -0.00326 0.49149 35 O -0.00804 0.00600 -0.06711 36 O 0.00752 0.00533 -0.06730 37 O -0.00540 0.00043 0.07725 38 O -0.00603 0.00067 -0.04857 39 O -0.00499 -0.02006 0.00978 40 O 0.00428 -0.01718 0.00579 41 O -0.39831 -0.00588 0.39452 42 O 0.05456 0.13178 -0.01636 43 O -0.03097 0.04979 0.05541 44 O -0.00010 0.09547 1.38728 45 O -0.00007 -0.09550 1.38850 46 O 0.00031 0.00077 1.45725 47 Ru 0.00007 0.01938 1.72049 48 Ru 0.00107 0.00384 -2.46898 49 Ru -0.00089 -0.02177 0.34490 50 Ru -0.00111 0.00007 -0.31687 51 Ru -0.00473 -0.00153 -0.08453 52 Ru -0.00183 -0.00024 0.02124 53 Ru 0.01238 -0.02169 0.00469 54 Ru 0.01206 -0.00020 -0.00198 55 Ru 0.00008 -0.01973 1.71957 56 Ru 0.00006 -0.08562 -2.33941 57 Ru -0.00098 0.01489 0.34554 58 Ru 0.00130 0.08975 -0.32748 59 Ru -0.00466 0.00321 -0.08378 60 Ru -0.00016 -0.00264 -0.00145 61 Ru 0.01193 0.02244 0.00516 62 Ru -0.00043 0.00079 1.61627 63 Ru 0.00014 0.08270 -2.33568 64 Ru -0.00066 0.00203 0.36896 65 Ru 0.00112 -0.08650 -0.32680 66 Ru 0.00028 0.00086 0.06424 67 Ru -0.00070 0.00527 -0.00183 68 O -0.01211 -0.01999 -0.05386 69 O -0.01604 0.01507 -0.05585 70 O -0.00042 0.00132 -0.02034 71 Ni 0.01403 -0.00228 0.14604 72 Ni 0.01348 0.00014 0.14560 73 Ni 0.03863 0.00096 -0.06474 74 H 0.03924 -0.00104 -0.01363 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197277 -0.000807 20.159933 ( 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 -0.004952 0.017064 23.349595 ( 0.0000, 0.0000, 0.0000) 9 O 3.195260 -0.000276 22.722597 ( 0.0000, 0.0000, 0.0000) 10 O 1.247880 1.551509 21.423977 ( 0.0000, 0.0000, 0.0000) 11 O 5.145344 1.551597 21.422993 ( 0.0000, 0.0000, 0.0000) 12 O -0.007999 0.086357 25.835394 ( 0.0000, 0.0000, 0.0000) 13 O 4.410148 1.554164 24.660464 ( 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 3.197201 3.107805 20.160406 ( 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 -0.004447 3.087021 23.348838 ( 0.0000, 0.0000, 0.0000) 23 O 3.194996 3.106989 22.719645 ( 0.0000, 0.0000, 0.0000) 24 O 1.240833 4.652073 21.409437 ( 0.0000, 0.0000, 0.0000) 25 O 5.151356 4.651436 21.409610 ( 0.0000, 0.0000, 0.0000) 26 O -0.007310 3.021884 25.834324 ( 0.0000, 0.0000, 0.0000) 27 O 4.393326 4.680885 24.644412 ( 0.0000, 0.0000, 0.0000) 28 O 1.994630 4.687929 24.650526 ( 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 3.197287 6.216840 20.160793 ( 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 -0.006500 6.216170 23.313171 ( 0.0000, 0.0000, 0.0000) 38 O 3.195783 6.216698 22.534281 ( 0.0000, 0.0000, 0.0000) 39 O 1.240851 7.780632 21.409612 ( 0.0000, 0.0000, 0.0000) 40 O 5.151564 7.781255 21.409667 ( 0.0000, 0.0000, 0.0000) 41 O -0.056788 6.215344 25.813371 ( 0.0000, 0.0000, 0.0000) 42 O 4.393337 7.750256 24.649819 ( 0.0000, 0.0000, 0.0000) 43 O 1.994837 7.743450 24.657319 ( 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 -0.001408 -0.007550 21.443235 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195951 1.552681 21.463651 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198846 -0.080432 24.917063 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001379 1.553542 24.740123 ( 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 -0.001427 3.113065 21.442849 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196614 4.630459 21.434239 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198594 3.186540 24.916444 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000930 6.216175 21.459368 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196789 7.802903 21.434891 ( 0.0000, 0.0000, 0.0000) 68 O 3.193335 3.069950 26.591564 ( 0.0000, 0.0000, 0.0000) 69 O 3.194954 0.040797 26.591694 ( 0.0000, 0.0000, 0.0000) 70 O 1.981672 1.553683 24.663589 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.009276 7.817533 24.571554 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.009425 4.614376 24.570204 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.201974 6.215877 24.484362 ( 0.0000, 0.0000, 1.1000) 74 H 0.712471 6.215575 26.425180 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:20:26 -2.03 +inf -530.194761 3 1 +1.6368 iter: 2 09:21:19 -1.43 -1.69 -606.066797 34 1 +2.3258 iter: 3 09:22:13 -1.75 -1.25 -525.475965 37 1 +1.4998 iter: 4 09:23:08 -2.38 -2.06 -524.523963 4 1 +1.3431 iter: 5 09:24:01 -2.57 -2.41 -524.258945 3 1 +1.0644 iter: 6 09:24:55 -3.49 -2.65 -524.232845 3 1 +1.0843 iter: 7 09:25:49 -3.55 -2.81 -524.202573 3 1 +1.0132 iter: 8 09:26:43 -3.91 -2.95 -524.194618 2 1 +1.0158 iter: 9 09:27:36 -3.95 -3.09 -524.200981 3 1 +0.9914 iter: 10 09:28:30 -4.02 -3.09 -524.205071 3 1 +0.9863 iter: 11 09:29:24 -4.17 -3.27 -524.212718 3 1 +0.9872 iter: 12 09:30:18 -4.36 -3.30 -524.216980 2 1 +0.9967 iter: 13 09:31:12 -4.50 -3.34 -524.223815 3 1 +1.0072 iter: 14 09:32:05 -4.30 -3.27 -524.234655 3 1 +0.9723 iter: 15 09:32:59 -4.86 -3.12 -524.228762 3 1 +0.9904 iter: 16 09:33:53 -4.94 -3.19 -524.231598 2 1 +0.9383 iter: 17 09:34:47 -4.73 -3.14 -524.237088 3 1 +0.8515 iter: 18 09:35:41 -4.82 -3.06 -524.228890 3 1 +1.0093 iter: 19 09:36:34 -5.13 -3.17 -524.228298 3 1 +1.0031 iter: 20 09:37:28 -5.05 -3.21 -524.225682 2 1 +0.9910 iter: 21 09:38:22 -4.97 -3.21 -524.223413 2 1 +0.9947 iter: 22 09:39:16 -4.98 -3.27 -524.222721 3 1 +1.0121 iter: 23 09:40:09 -4.70 -3.32 -524.229918 3 1 +0.9645 iter: 24 09:41:03 -4.84 -3.09 -524.219548 3 1 +1.0113 iter: 25 09:41:57 -5.13 -3.54 -524.218699 2 1 +1.0070 iter: 26 09:42:51 -5.23 -3.62 -524.218103 2 1 +1.0002 iter: 27 09:43:45 -5.54 -3.66 -524.217777 2 1 +0.9981 iter: 28 09:44:38 -5.37 -3.71 -524.217343 2 1 +0.9933 iter: 29 09:45:32 -5.88 -3.73 -524.217418 2 1 +0.9924 iter: 30 09:46:26 -6.28 -3.78 -524.217296 2 1 +0.9912 iter: 31 09:47:20 -6.21 -3.79 -524.217385 2 1 +0.9974 iter: 32 09:48:13 -6.37 -3.84 -524.217405 2 1 +1.0033 iter: 33 09:49:07 -6.11 -3.88 -524.217749 2 1 +1.0183 iter: 34 09:50:01 -6.30 -3.86 -524.217441 2 1 +1.0113 iter: 35 09:50:55 -6.58 -4.00 -524.217553 2 1 +1.0192 iter: 36 09:51:48 -6.65 -4.05 -524.217496 2 1 +1.0191 Converged after 36 iterations. Dipole moment: (-54.934250, -53.324870, -0.235728) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.011746) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.021219) 1 O ( 0.000000, 0.000000, 0.000935) 2 O ( 0.000000, 0.000000, 0.011621) 3 O ( 0.000000, 0.000000, 0.011559) 4 O ( 0.000000, 0.000000, -0.010802) 5 O ( 0.000000, 0.000000, -0.015228) 6 O ( 0.000000, 0.000000, -0.000250) 7 O ( 0.000000, 0.000000, -0.000289) 8 O ( 0.000000, 0.000000, 0.043188) 9 O ( 0.000000, 0.000000, 0.017309) 10 O ( 0.000000, 0.000000, 0.008417) 11 O ( 0.000000, 0.000000, 0.007852) 12 O ( 0.000000, 0.000000, -0.205972) 13 O ( 0.000000, 0.000000, -0.013587) 14 O ( 0.000000, 0.000000, 0.021181) 15 O ( 0.000000, 0.000000, 0.000872) 16 O ( 0.000000, 0.000000, 0.021939) 17 O ( 0.000000, 0.000000, 0.021893) 18 O ( 0.000000, 0.000000, -0.010380) 19 O ( 0.000000, 0.000000, -0.015252) 20 O ( 0.000000, 0.000000, 0.000661) 21 O ( 0.000000, 0.000000, 0.000560) 22 O ( 0.000000, 0.000000, 0.042855) 23 O ( 0.000000, 0.000000, 0.017387) 24 O ( 0.000000, 0.000000, 0.000568) 25 O ( 0.000000, 0.000000, 0.001420) 26 O ( 0.000000, 0.000000, -0.205452) 27 O ( 0.000000, 0.000000, 0.024972) 28 O ( 0.000000, 0.000000, 0.027123) 29 O ( 0.000000, 0.000000, 0.018241) 30 O ( 0.000000, 0.000000, 0.001501) 31 O ( 0.000000, 0.000000, 0.021908) 32 O ( 0.000000, 0.000000, 0.021862) 33 O ( 0.000000, 0.000000, -0.007538) 34 O ( 0.000000, 0.000000, -0.005731) 35 O ( 0.000000, 0.000000, 0.000644) 36 O ( 0.000000, 0.000000, 0.000545) 37 O ( 0.000000, 0.000000, 0.044258) 38 O ( 0.000000, 0.000000, 0.044390) 39 O ( 0.000000, 0.000000, 0.000723) 40 O ( 0.000000, 0.000000, 0.001590) 41 O ( 0.000000, 0.000000, 0.042730) 42 O ( 0.000000, 0.000000, 0.025158) 43 O ( 0.000000, 0.000000, 0.027373) 44 O ( 0.000000, 0.000000, 0.014432) 45 O ( 0.000000, 0.000000, 0.014591) 46 O ( 0.000000, 0.000000, -0.157764) 47 Ru ( 0.000000, 0.000000, 0.141409) 48 Ru ( 0.000000, 0.000000, 0.752922) 49 Ru ( 0.000000, 0.000000, -0.009279) 50 Ru ( 0.000000, 0.000000, -0.072103) 51 Ru ( 0.000000, 0.000000, 0.078516) 52 Ru ( 0.000000, 0.000000, 0.034699) 53 Ru ( 0.000000, 0.000000, 0.001294) 54 Ru ( 0.000000, 0.000000, -1.103831) 55 Ru ( 0.000000, 0.000000, 0.141568) 56 Ru ( 0.000000, 0.000000, -0.648661) 57 Ru ( 0.000000, 0.000000, -0.009586) 58 Ru ( 0.000000, 0.000000, -0.047526) 59 Ru ( 0.000000, 0.000000, 0.075465) 60 Ru ( 0.000000, 0.000000, -0.012251) 61 Ru ( 0.000000, 0.000000, 0.001092) 62 Ru ( 0.000000, 0.000000, 0.525440) 63 Ru ( 0.000000, 0.000000, -0.650371) 64 Ru ( 0.000000, 0.000000, 0.081449) 65 Ru ( 0.000000, 0.000000, -0.047889) 66 Ru ( 0.000000, 0.000000, -0.068720) 67 Ru ( 0.000000, 0.000000, -0.014698) 68 O ( 0.000000, 0.000000, -0.028397) 69 O ( 0.000000, 0.000000, -0.028405) 70 O ( 0.000000, 0.000000, -0.014728) 71 Ni ( 0.000000, 0.000000, 0.758081) 72 Ni ( 0.000000, 0.000000, 0.753689) 73 Ni ( 0.000000, 0.000000, 0.647993) 74 H ( 0.000000, 0.000000, 0.000127) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +396.205574 Potential: -551.522053 External: +0.000000 XC: -393.186901 Entropy (-ST): -0.368495 Local: +24.470132 -------------------------- Free energy: -524.401744 Extrapolated: -524.217496 Dipole-layer corrected work functions: 5.658546, 6.373723 eV Spin contamination: 4.266099 electrons Fermi level: -6.01613 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.12206 0.29756 -6.11262 0.29108 0 341 -6.09030 0.27169 -6.09479 0.27608 0 342 -6.05166 0.22351 -6.00146 0.14238 0 343 -5.97323 0.09925 -5.97797 0.10598 1 340 -6.12595 0.29997 -6.11180 0.29046 1 341 -6.07262 0.25193 -5.97186 0.09734 1 342 -6.04488 0.21329 -5.97082 0.09592 1 343 -5.99019 0.12438 -5.93236 0.05257 No gap Forces in eV/Ang: 0 O -0.00042 0.02867 -0.37802 1 O 0.00020 0.05163 0.45363 2 O -0.60878 -0.00018 -0.69329 3 O 0.60818 -0.00016 -0.69285 4 O 0.00040 0.01631 0.00282 5 O -0.00086 0.14490 0.47153 6 O 0.01265 -0.00032 -0.08362 7 O -0.01316 -0.00045 -0.08448 8 O 0.03908 0.13171 -0.01457 9 O -0.00492 0.00823 -0.01925 10 O 0.00649 0.00016 -0.05258 11 O -0.01713 -0.00004 -0.04885 12 O 0.02967 -0.01096 -0.10007 13 O 0.03066 -0.00070 0.01618 14 O -0.00041 -0.03021 -0.37788 15 O 0.00024 -0.04947 0.45311 16 O -0.43687 0.01616 -0.68144 17 O 0.43677 0.01613 -0.68197 18 O 0.00056 -0.01612 0.00214 19 O -0.00108 -0.15624 0.47308 20 O -0.00857 -0.00736 -0.06895 21 O 0.00803 -0.00620 -0.06894 22 O 0.03012 -0.13755 -0.02908 23 O -0.00298 -0.00770 -0.01939 24 O -0.00938 0.01838 0.00384 25 O 0.01244 0.01686 -0.00096 26 O 0.02841 0.01007 -0.09690 27 O 0.06647 -0.11475 -0.03286 28 O -0.00201 -0.03880 0.04992 29 O -0.00095 -0.00046 -0.30249 30 O 0.00004 -0.00092 0.47119 31 O -0.43731 -0.01610 -0.68165 32 O 0.43721 -0.01608 -0.68220 33 O 0.00145 0.00082 -0.01822 34 O -0.00479 -0.00302 0.49383 35 O -0.00757 0.00585 -0.07005 36 O 0.00708 0.00479 -0.06994 37 O 0.01409 0.00032 0.09949 38 O -0.00219 0.00337 0.00933 39 O -0.00925 -0.01766 0.00319 40 O 0.01138 -0.01596 -0.00006 41 O 0.11396 -0.01451 0.27990 42 O 0.06897 0.11465 -0.03808 43 O -0.00197 0.03479 0.04118 44 O 0.00002 0.10484 1.38634 45 O 0.00004 -0.10432 1.38619 46 O 0.00020 0.00072 1.45240 47 Ru 0.00004 0.01113 1.70484 48 Ru 0.00094 0.00005 -2.48168 49 Ru -0.00070 -0.02282 0.33852 50 Ru -0.00074 0.00082 -0.33404 51 Ru -0.00260 0.03529 -0.08163 52 Ru -0.00188 0.00301 0.08060 53 Ru 0.00199 0.00343 -0.10142 54 Ru 0.00718 -0.00373 -0.02812 55 Ru 0.00005 -0.01160 1.70456 56 Ru -0.00000 -0.07159 -2.34971 57 Ru -0.00074 0.01752 0.34111 58 Ru 0.00229 0.10585 -0.33587 59 Ru -0.00292 -0.03564 -0.08246 60 Ru -0.00250 -0.00659 -0.02189 61 Ru 0.00359 -0.00465 -0.09450 62 Ru -0.00052 0.00043 1.59273 63 Ru 0.00006 0.07061 -2.35254 64 Ru -0.00030 0.00060 0.36222 65 Ru 0.00216 -0.10356 -0.33560 66 Ru -0.00360 0.00093 0.09662 67 Ru -0.00338 0.00796 -0.02372 68 O -0.00597 -0.04008 0.07861 69 O -0.01120 0.03586 0.08462 70 O 0.00015 0.00099 -0.02593 71 Ni -0.08990 -0.35798 0.27071 72 Ni -0.08946 0.34716 0.26792 73 Ni 0.02426 -0.00019 -0.03577 74 H -0.25158 -0.00159 -0.21289 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197284 -0.000643 20.159954 ( 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 -0.004639 0.019343 23.348759 ( 0.0000, 0.0000, 0.0000) 9 O 3.195211 -0.000131 22.722491 ( 0.0000, 0.0000, 0.0000) 10 O 1.247895 1.551514 21.423591 ( 0.0000, 0.0000, 0.0000) 11 O 5.145186 1.551601 21.422636 ( 0.0000, 0.0000, 0.0000) 12 O -0.007701 0.086825 25.834431 ( 0.0000, 0.0000, 0.0000) 13 O 4.410639 1.554159 24.660732 ( 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 3.197212 3.107676 20.160485 ( 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 -0.004226 3.084720 23.347889 ( 0.0000, 0.0000, 0.0000) 23 O 3.194974 3.106862 22.719507 ( 0.0000, 0.0000, 0.0000) 24 O 1.240746 4.652330 21.409513 ( 0.0000, 0.0000, 0.0000) 25 O 5.151484 4.651689 21.409626 ( 0.0000, 0.0000, 0.0000) 26 O -0.007028 3.021402 25.833379 ( 0.0000, 0.0000, 0.0000) 27 O 4.394355 4.679383 24.644049 ( 0.0000, 0.0000, 0.0000) 28 O 1.994826 4.687482 24.651252 ( 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 3.197311 6.216829 20.160676 ( 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 -0.006458 6.216171 23.315385 ( 0.0000, 0.0000, 0.0000) 38 O 3.195727 6.216724 22.534104 ( 0.0000, 0.0000, 0.0000) 39 O 1.240762 7.780380 21.409684 ( 0.0000, 0.0000, 0.0000) 40 O 5.151681 7.781010 21.409697 ( 0.0000, 0.0000, 0.0000) 41 O -0.056266 6.215206 25.815055 ( 0.0000, 0.0000, 0.0000) 42 O 4.394376 7.751747 24.649412 ( 0.0000, 0.0000, 0.0000) 43 O 1.995034 7.743858 24.657940 ( 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 -0.001450 -0.007138 21.441669 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195937 1.552673 21.464365 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198852 -0.080602 24.916219 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001237 1.553527 24.739969 ( 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 -0.001473 3.112682 21.441265 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196587 4.630305 21.433871 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198609 3.186691 24.915663 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000943 6.216186 21.460128 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196751 7.803120 21.434503 ( 0.0000, 0.0000, 0.0000) 68 O 3.193247 3.069445 26.591957 ( 0.0000, 0.0000, 0.0000) 69 O 3.194812 0.041250 26.592147 ( 0.0000, 0.0000, 0.0000) 70 O 1.981711 1.553693 24.663368 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.008625 7.813490 24.575005 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.008779 4.618320 24.573621 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.202216 6.215881 24.483568 ( 0.0000, 0.0000, 1.1000) 74 H 0.711499 6.215559 26.424200 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:54:16 -3.45 +inf -524.264794 2 1 +0.9687 iter: 2 09:55:10 -3.61 -2.81 -524.574520 3 1 +0.8943 iter: 3 09:56:04 -3.91 -2.35 -524.224157 3 1 +0.9377 iter: 4 09:56:57 -4.51 -3.49 -524.223226 3 1 +0.9364 iter: 5 09:57:51 -5.09 -3.54 -524.223024 2 1 +0.9407 iter: 6 09:58:45 -5.07 -3.69 -524.223238 2 1 +0.9623 iter: 7 09:59:39 -5.49 -3.74 -524.223305 2 1 +0.9739 iter: 8 10:00:33 -5.85 -3.86 -524.223447 2 1 +0.9877 iter: 9 10:01:26 -6.00 -3.91 -524.223816 2 1 +1.0121 iter: 10 10:02:20 -6.42 -4.01 -524.223632 2 1 +1.0090 Converged after 10 iterations. Dipole moment: (-54.996115, -53.580687, -0.237687) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.987774) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.021251) 1 O ( 0.000000, 0.000000, 0.000297) 2 O ( 0.000000, 0.000000, 0.012260) 3 O ( 0.000000, 0.000000, 0.012200) 4 O ( 0.000000, 0.000000, -0.010753) 5 O ( 0.000000, 0.000000, -0.015118) 6 O ( 0.000000, 0.000000, -0.000195) 7 O ( 0.000000, 0.000000, -0.000226) 8 O ( 0.000000, 0.000000, 0.042925) 9 O ( 0.000000, 0.000000, 0.017071) 10 O ( 0.000000, 0.000000, 0.008291) 11 O ( 0.000000, 0.000000, 0.007652) 12 O ( 0.000000, 0.000000, -0.204989) 13 O ( 0.000000, 0.000000, -0.013556) 14 O ( 0.000000, 0.000000, 0.021210) 15 O ( 0.000000, 0.000000, 0.000243) 16 O ( 0.000000, 0.000000, 0.022528) 17 O ( 0.000000, 0.000000, 0.022485) 18 O ( 0.000000, 0.000000, -0.010321) 19 O ( 0.000000, 0.000000, -0.015151) 20 O ( 0.000000, 0.000000, 0.000650) 21 O ( 0.000000, 0.000000, 0.000557) 22 O ( 0.000000, 0.000000, 0.042576) 23 O ( 0.000000, 0.000000, 0.017151) 24 O ( 0.000000, 0.000000, 0.000469) 25 O ( 0.000000, 0.000000, 0.001297) 26 O ( 0.000000, 0.000000, -0.204415) 27 O ( 0.000000, 0.000000, 0.025193) 28 O ( 0.000000, 0.000000, 0.027432) 29 O ( 0.000000, 0.000000, 0.017952) 30 O ( 0.000000, 0.000000, 0.000194) 31 O ( 0.000000, 0.000000, 0.022495) 32 O ( 0.000000, 0.000000, 0.022453) 33 O ( 0.000000, 0.000000, -0.007260) 34 O ( 0.000000, 0.000000, -0.005644) 35 O ( 0.000000, 0.000000, 0.000636) 36 O ( 0.000000, 0.000000, 0.000544) 37 O ( 0.000000, 0.000000, 0.044792) 38 O ( 0.000000, 0.000000, 0.044919) 39 O ( 0.000000, 0.000000, 0.000623) 40 O ( 0.000000, 0.000000, 0.001466) 41 O ( 0.000000, 0.000000, 0.044632) 42 O ( 0.000000, 0.000000, 0.025383) 43 O ( 0.000000, 0.000000, 0.027683) 44 O ( 0.000000, 0.000000, 0.008592) 45 O ( 0.000000, 0.000000, 0.008911) 46 O ( 0.000000, 0.000000, -0.159273) 47 Ru ( 0.000000, 0.000000, 0.152438) 48 Ru ( 0.000000, 0.000000, 0.728793) 49 Ru ( 0.000000, 0.000000, -0.007691) 50 Ru ( 0.000000, 0.000000, -0.072916) 51 Ru ( 0.000000, 0.000000, 0.076014) 52 Ru ( 0.000000, 0.000000, 0.032487) 53 Ru ( 0.000000, 0.000000, 0.002111) 54 Ru ( 0.000000, 0.000000, -1.097465) 55 Ru ( 0.000000, 0.000000, 0.152097) 56 Ru ( 0.000000, 0.000000, -0.663719) 57 Ru ( 0.000000, 0.000000, -0.008037) 58 Ru ( 0.000000, 0.000000, -0.050122) 59 Ru ( 0.000000, 0.000000, 0.073000) 60 Ru ( 0.000000, 0.000000, -0.011183) 61 Ru ( 0.000000, 0.000000, 0.001917) 62 Ru ( 0.000000, 0.000000, 0.527362) 63 Ru ( 0.000000, 0.000000, -0.666118) 64 Ru ( 0.000000, 0.000000, 0.086014) 65 Ru ( 0.000000, 0.000000, -0.050496) 66 Ru ( 0.000000, 0.000000, -0.068226) 67 Ru ( 0.000000, 0.000000, -0.013690) 68 O ( 0.000000, 0.000000, -0.028077) 69 O ( 0.000000, 0.000000, -0.028099) 70 O ( 0.000000, 0.000000, -0.014676) 71 Ni ( 0.000000, 0.000000, 0.763509) 72 Ni ( 0.000000, 0.000000, 0.758890) 73 Ni ( 0.000000, 0.000000, 0.650070) 74 H ( 0.000000, 0.000000, 0.000133) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +396.121432 Potential: -551.455243 External: +0.000000 XC: -393.220683 Entropy (-ST): -0.370264 Local: +24.515995 -------------------------- Free energy: -524.408764 Extrapolated: -524.223632 Dipole-layer corrected work functions: 5.656394, 6.377516 eV Spin contamination: 4.298835 electrons Fermi level: -6.01695 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.12298 0.29763 -6.11385 0.29137 0 341 -6.09066 0.27123 -6.09528 0.27577 0 342 -6.04883 0.21806 -6.00408 0.14533 0 343 -5.97526 0.10094 -5.97851 0.10557 1 340 -6.12711 0.30018 -6.11326 0.29094 1 341 -6.07112 0.24904 -5.97126 0.09541 1 342 -6.04474 0.21181 -5.97027 0.09406 1 343 -5.99128 0.12480 -5.93841 0.05737 No gap Forces in eV/Ang: 0 O -0.00039 0.02866 -0.37326 1 O 0.00017 0.05252 0.44967 2 O -0.60398 -0.00025 -0.69075 3 O 0.60336 -0.00023 -0.69035 4 O 0.00024 0.01273 0.00286 5 O -0.00112 0.14242 0.47656 6 O 0.01084 -0.00032 -0.08524 7 O -0.01146 -0.00044 -0.08607 8 O 0.03446 0.31687 -0.09358 9 O -0.00506 0.02485 -0.02831 10 O -0.00935 0.00009 -0.07427 11 O -0.00424 -0.00047 -0.06736 12 O 0.02688 0.04090 -0.03739 13 O 0.02826 -0.00048 0.01957 14 O -0.00038 -0.03014 -0.37304 15 O 0.00021 -0.05095 0.44943 16 O -0.44613 0.02077 -0.67820 17 O 0.44604 0.02074 -0.67875 18 O 0.00036 -0.01351 0.00169 19 O -0.00130 -0.15373 0.47811 20 O -0.00860 -0.00730 -0.07003 21 O 0.00807 -0.00614 -0.06991 22 O 0.02796 -0.31062 -0.10516 23 O -0.00333 -0.02502 -0.03032 24 O -0.00635 0.02250 0.00785 25 O 0.01290 0.02235 0.00326 26 O 0.02582 -0.03980 -0.03468 27 O 0.11577 -0.11606 -0.01944 28 O 0.03699 -0.02445 0.06707 29 O -0.00084 -0.00048 -0.29712 30 O -0.00005 -0.00033 0.48242 31 O -0.44713 -0.02065 -0.67839 32 O 0.44703 -0.02064 -0.67897 33 O 0.00109 0.00078 -0.02069 34 O -0.00459 -0.00296 0.50148 35 O -0.00759 0.00581 -0.07127 36 O 0.00711 0.00474 -0.07106 37 O 0.01174 0.00114 0.19787 38 O -0.00241 0.00345 0.04755 39 O -0.00629 -0.02211 0.00718 40 O 0.01202 -0.02194 0.00433 41 O 0.22123 -0.01833 0.11580 42 O 0.11788 0.11566 -0.02482 43 O 0.03748 0.01737 0.05642 44 O 0.00002 0.09072 1.39194 45 O 0.00004 -0.09101 1.39223 46 O 0.00019 0.00150 1.44294 47 Ru 0.00004 0.01742 1.72141 48 Ru 0.00089 0.00052 -2.46245 49 Ru -0.00066 -0.02513 0.33388 50 Ru -0.00033 0.00077 -0.34613 51 Ru -0.00042 0.03497 -0.02967 52 Ru -0.00293 0.00335 0.06199 53 Ru 0.01163 0.02154 -0.06664 54 Ru 0.00836 -0.00385 -0.05212 55 Ru 0.00005 -0.01754 1.72127 56 Ru 0.00002 -0.06290 -2.35474 57 Ru -0.00070 0.01978 0.33656 58 Ru 0.00209 0.11080 -0.33741 59 Ru -0.00088 -0.03579 -0.03039 60 Ru -0.00188 0.00401 -0.00954 61 Ru 0.01271 -0.02220 -0.06261 62 Ru -0.00054 0.00019 1.61157 63 Ru 0.00008 0.06148 -2.35794 64 Ru -0.00014 0.00067 0.35915 65 Ru 0.00197 -0.10851 -0.33704 66 Ru -0.00144 0.00091 0.09900 67 Ru -0.00265 -0.00407 -0.01062 68 O -0.00615 -0.04467 0.07105 69 O -0.01165 0.04111 0.07646 70 O 0.00089 0.00087 -0.02439 71 Ni -0.07940 -0.29406 0.23102 72 Ni -0.07888 0.28545 0.23012 73 Ni 0.02372 -0.00047 -0.02798 74 H -0.15139 -0.00208 -0.14108 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197338 0.000580 20.160126 ( 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 -0.002256 0.037717 23.342162 ( 0.0000, 0.0000, 0.0000) 9 O 3.194838 0.001083 22.721533 ( 0.0000, 0.0000, 0.0000) 10 O 1.247881 1.551553 21.420418 ( 0.0000, 0.0000, 0.0000) 11 O 5.144114 1.551623 21.419713 ( 0.0000, 0.0000, 0.0000) 12 O -0.005484 0.090586 25.827640 ( 0.0000, 0.0000, 0.0000) 13 O 4.414248 1.554125 24.662712 ( 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 3.197292 3.106695 20.161068 ( 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 -0.002524 3.066269 23.340458 ( 0.0000, 0.0000, 0.0000) 23 O 3.194801 3.105768 22.718310 ( 0.0000, 0.0000, 0.0000) 24 O 1.240113 4.654276 21.410106 ( 0.0000, 0.0000, 0.0000) 25 O 5.152451 4.653602 21.409777 ( 0.0000, 0.0000, 0.0000) 26 O -0.004919 3.017559 25.826730 ( 0.0000, 0.0000, 0.0000) 27 O 4.402420 4.668182 24.641430 ( 0.0000, 0.0000, 0.0000) 28 O 1.996532 4.684228 24.656747 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197481 6.216752 20.159740 ( 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 -0.006090 6.216181 23.332446 ( 0.0000, 0.0000, 0.0000) 38 O 3.195322 6.216923 22.533283 ( 0.0000, 0.0000, 0.0000) 39 O 1.240118 7.778477 21.410241 ( 0.0000, 0.0000, 0.0000) 40 O 5.152576 7.779146 21.409945 ( 0.0000, 0.0000, 0.0000) 41 O -0.051063 6.214124 25.826114 ( 0.0000, 0.0000, 0.0000) 42 O 4.402519 7.762867 24.646454 ( 0.0000, 0.0000, 0.0000) 43 O 1.996751 7.746785 24.662643 ( 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 -0.001745 -0.004036 21.430620 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195823 1.552626 21.469673 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198959 -0.081678 24.910178 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000206 1.553400 24.738690 ( 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 -0.001795 3.109783 21.430085 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196385 4.629282 21.431261 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198778 3.187628 24.910069 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001037 6.216270 21.465933 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196466 7.804583 21.431754 ( 0.0000, 0.0000, 0.0000) 68 O 3.192603 3.065656 26.594985 ( 0.0000, 0.0000, 0.0000) 69 O 3.193755 0.044661 26.595620 ( 0.0000, 0.0000, 0.0000) 70 O 1.981983 1.553768 24.661680 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.003617 7.783159 24.600596 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.003804 4.647915 24.598977 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.203986 6.215901 24.477904 ( 0.0000, 0.0000, 1.1000) 74 H 0.704412 6.215436 26.417005 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:04:48 -1.77 +inf -524.327347 3 1 +1.2571 iter: 2 10:05:42 -2.57 -2.64 -524.409755 3 1 +1.0177 iter: 3 10:06:36 -3.13 -2.46 -524.295464 3 1 +1.1219 iter: 4 10:07:29 -3.41 -2.64 -524.225380 3 1 +1.0368 iter: 5 10:08:23 -3.66 -3.00 -524.218481 3 1 +1.0696 iter: 6 10:09:17 -3.87 -3.04 -524.208090 2 1 +1.0817 iter: 7 10:10:11 -4.15 -3.16 -524.207817 3 1 +1.1126 iter: 8 10:11:05 -4.66 -3.14 -524.208974 3 1 +1.1415 iter: 9 10:11:59 -4.74 -3.15 -524.205470 2 1 +1.1626 iter: 10 10:12:53 -4.78 -3.32 -524.205228 3 1 +1.1908 iter: 11 10:13:47 -4.86 -3.36 -524.206255 2 1 +1.2580 iter: 12 10:14:41 -5.18 -3.34 -524.205168 2 1 +1.2092 iter: 13 10:15:35 -4.98 -3.38 -524.204961 2 1 +1.2377 iter: 14 10:16:29 -4.59 -3.42 -524.204032 2 1 +1.2317 iter: 15 10:17:23 -4.64 -3.59 -524.204917 2 1 +1.2487 iter: 16 10:18:17 -5.10 -3.50 -524.204255 2 1 +1.2252 iter: 17 10:19:11 -5.43 -3.65 -524.204371 2 1 +1.2464 iter: 18 10:20:04 -5.28 -3.69 -524.204361 2 1 +1.2441 iter: 19 10:20:58 -5.34 -3.74 -524.204776 2 1 +1.2600 iter: 20 10:21:52 -5.79 -3.72 -524.204955 2 1 +1.2646 iter: 21 10:22:46 -6.24 -3.70 -524.205021 2 1 +1.2790 iter: 22 10:23:40 -6.26 -3.75 -524.204950 2 1 +1.2792 iter: 23 10:24:34 -5.88 -3.80 -524.204927 2 1 +1.2837 iter: 24 10:25:28 -5.69 -3.86 -524.205162 2 1 +1.2940 iter: 25 10:26:22 -6.28 -3.81 -524.205202 2 1 +1.2962 iter: 26 10:27:16 -5.96 -3.74 -524.204917 2 1 +1.2975 iter: 27 10:28:10 -5.52 -3.98 -524.204738 2 1 +1.2970 iter: 28 10:29:04 -5.58 -4.10 -524.204687 2 1 +1.2954 iter: 29 10:29:58 -6.01 -4.11 -524.205107 2 1 +1.2948 Converged after 29 iterations. Dipole moment: (-55.570397, -55.668033, -0.248863) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.296192) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.022833) 1 O ( 0.000000, 0.000000, 0.001217) 2 O ( 0.000000, 0.000000, 0.013761) 3 O ( 0.000000, 0.000000, 0.013705) 4 O ( 0.000000, 0.000000, -0.011584) 5 O ( 0.000000, 0.000000, -0.015210) 6 O ( 0.000000, 0.000000, -0.000008) 7 O ( 0.000000, 0.000000, 0.000033) 8 O ( 0.000000, 0.000000, 0.040873) 9 O ( 0.000000, 0.000000, 0.015796) 10 O ( 0.000000, 0.000000, 0.007646) 11 O ( 0.000000, 0.000000, 0.006592) 12 O ( 0.000000, 0.000000, -0.195037) 13 O ( 0.000000, 0.000000, -0.013036) 14 O ( 0.000000, 0.000000, 0.022745) 15 O ( 0.000000, 0.000000, 0.001133) 16 O ( 0.000000, 0.000000, 0.022529) 17 O ( 0.000000, 0.000000, 0.022495) 18 O ( 0.000000, 0.000000, -0.011047) 19 O ( 0.000000, 0.000000, -0.015281) 20 O ( 0.000000, 0.000000, 0.000723) 21 O ( 0.000000, 0.000000, 0.000696) 22 O ( 0.000000, 0.000000, 0.040416) 23 O ( 0.000000, 0.000000, 0.015867) 24 O ( 0.000000, 0.000000, -0.000285) 25 O ( 0.000000, 0.000000, 0.000354) 26 O ( 0.000000, 0.000000, -0.194003) 27 O ( 0.000000, 0.000000, 0.027210) 28 O ( 0.000000, 0.000000, 0.029684) 29 O ( 0.000000, 0.000000, 0.018589) 30 O ( 0.000000, 0.000000, 0.002659) 31 O ( 0.000000, 0.000000, 0.022539) 32 O ( 0.000000, 0.000000, 0.022506) 33 O ( 0.000000, 0.000000, -0.007727) 34 O ( 0.000000, 0.000000, -0.006072) 35 O ( 0.000000, 0.000000, 0.000714) 36 O ( 0.000000, 0.000000, 0.000686) 37 O ( 0.000000, 0.000000, 0.051810) 38 O ( 0.000000, 0.000000, 0.046674) 39 O ( 0.000000, 0.000000, -0.000130) 40 O ( 0.000000, 0.000000, 0.000514) 41 O ( 0.000000, 0.000000, 0.057283) 42 O ( 0.000000, 0.000000, 0.027531) 43 O ( 0.000000, 0.000000, 0.030020) 44 O ( 0.000000, 0.000000, 0.012339) 45 O ( 0.000000, 0.000000, 0.012573) 46 O ( 0.000000, 0.000000, -0.157250) 47 Ru ( 0.000000, 0.000000, 0.167522) 48 Ru ( 0.000000, 0.000000, 0.733736) 49 Ru ( 0.000000, 0.000000, -0.005017) 50 Ru ( 0.000000, 0.000000, -0.062229) 51 Ru ( 0.000000, 0.000000, 0.046707) 52 Ru ( 0.000000, 0.000000, 0.017096) 53 Ru ( 0.000000, 0.000000, 0.008011) 54 Ru ( 0.000000, 0.000000, -1.032793) 55 Ru ( 0.000000, 0.000000, 0.166541) 56 Ru ( 0.000000, 0.000000, -0.645435) 57 Ru ( 0.000000, 0.000000, -0.005471) 58 Ru ( 0.000000, 0.000000, -0.047321) 59 Ru ( 0.000000, 0.000000, 0.044179) 60 Ru ( 0.000000, 0.000000, -0.011800) 61 Ru ( 0.000000, 0.000000, 0.007915) 62 Ru ( 0.000000, 0.000000, 0.515006) 63 Ru ( 0.000000, 0.000000, -0.647443) 64 Ru ( 0.000000, 0.000000, 0.083269) 65 Ru ( 0.000000, 0.000000, -0.047792) 66 Ru ( 0.000000, 0.000000, -0.061508) 67 Ru ( 0.000000, 0.000000, -0.014749) 68 O ( 0.000000, 0.000000, -0.027556) 69 O ( 0.000000, 0.000000, -0.027847) 70 O ( 0.000000, 0.000000, -0.014181) 71 Ni ( 0.000000, 0.000000, 0.819582) 72 Ni ( 0.000000, 0.000000, 0.812888) 73 Ni ( 0.000000, 0.000000, 0.680022) 74 H ( 0.000000, 0.000000, 0.000206) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +396.579499 Potential: -551.735888 External: +0.000000 XC: -393.393301 Entropy (-ST): -0.372501 Local: +24.530833 -------------------------- Free energy: -524.391358 Extrapolated: -524.205107 Dipole-layer corrected work functions: 5.652045, 6.407074 eV Spin contamination: 4.169943 electrons Fermi level: -6.02956 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.13119 0.29472 -6.10800 0.27587 0 341 -6.10470 0.27266 -6.09047 0.25725 0 342 -6.06899 0.22918 -6.01324 0.13970 0 343 -5.99234 0.10734 -5.97956 0.08965 1 340 -6.14373 0.30250 -6.12470 0.29007 1 341 -6.09059 0.25739 -5.98642 0.09892 1 342 -6.06293 0.22031 -5.96775 0.07504 1 343 -6.01481 0.14226 -5.94762 0.05421 No gap Forces in eV/Ang: 0 O -0.00017 0.02522 -0.36183 1 O 0.00007 0.03311 0.46030 2 O -0.59503 -0.00027 -0.68580 3 O 0.59440 -0.00025 -0.68519 4 O -0.00088 0.01139 0.00162 5 O -0.00297 0.12919 0.38222 6 O 0.01513 0.00001 -0.07562 7 O -0.01628 -0.00003 -0.07712 8 O 0.00346 -0.28311 0.07860 9 O -0.00238 -0.00258 -0.00039 10 O 0.02758 0.00200 -0.10558 11 O -0.01977 -0.00017 -0.09972 12 O 0.02910 -0.08828 0.07919 13 O -0.08068 -0.00118 -0.00811 14 O -0.00017 -0.02673 -0.36167 15 O 0.00008 -0.03212 0.46003 16 O -0.44024 0.01726 -0.67258 17 O 0.44026 0.01712 -0.67328 18 O -0.00093 -0.01423 -0.00832 19 O -0.00282 -0.13995 0.38254 20 O -0.00979 -0.00892 -0.05965 21 O 0.00979 -0.00744 -0.05958 22 O -0.00056 0.29611 0.08945 23 O -0.00315 0.00239 -0.00161 24 O -0.00818 -0.04493 -0.01672 25 O 0.00037 -0.04301 -0.00856 26 O 0.03058 0.08762 0.07702 27 O -0.09323 0.17125 -0.02759 28 O -0.04674 0.13256 0.01364 29 O -0.00054 -0.00024 -0.29055 30 O -0.00013 0.00034 0.46603 31 O -0.44106 -0.01714 -0.67280 32 O 0.44108 -0.01700 -0.67354 33 O -0.00314 0.00413 -0.00882 34 O -0.00345 -0.00266 0.54891 35 O -0.00860 0.00725 -0.06078 36 O 0.00865 0.00585 -0.06065 37 O 0.01015 -0.00304 -0.15715 38 O 0.00401 0.00332 0.01853 39 O -0.00817 0.04494 -0.01692 40 O 0.00066 0.04385 -0.00805 41 O -0.77449 -0.01658 -0.26211 42 O -0.10206 -0.16270 -0.01943 43 O -0.05013 -0.14988 -0.00206 44 O -0.00002 0.08477 1.40073 45 O -0.00000 -0.08548 1.40105 46 O 0.00037 0.00206 1.46996 47 Ru -0.00005 0.02396 1.71296 48 Ru 0.00075 0.00101 -2.45480 49 Ru -0.00034 -0.01284 0.34375 50 Ru 0.00167 0.00056 -0.37649 51 Ru 0.00573 -0.00130 0.23524 52 Ru -0.01671 0.00539 -0.02877 53 Ru 0.07205 0.22259 0.41508 54 Ru 0.02030 -0.00135 -0.26070 55 Ru -0.00005 -0.02396 1.71276 56 Ru -0.00006 -0.10770 -2.32780 57 Ru -0.00036 0.00799 0.34994 58 Ru 0.00104 0.13312 -0.33587 59 Ru 0.00551 -0.00288 0.22795 60 Ru 0.00337 0.05756 0.02601 61 Ru 0.07270 -0.22160 0.38790 62 Ru -0.00045 0.00002 1.60588 63 Ru -0.00004 0.10585 -2.33121 64 Ru 0.00033 0.00048 0.36099 65 Ru 0.00093 -0.13114 -0.33523 66 Ru -0.00005 -0.00082 0.21722 67 Ru 0.00307 -0.06182 0.02524 68 O -0.01262 0.01577 -0.31663 69 O -0.01408 -0.01090 -0.34505 70 O 0.01071 0.00013 -0.01915 71 Ni 0.03947 0.48554 -0.21066 72 Ni 0.03927 -0.48219 -0.21305 73 Ni 0.09590 -0.00260 0.09085 74 H 0.64002 -0.00333 0.53237 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197319 -0.000047 20.159997 ( 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 -0.003218 0.030278 23.343968 ( 0.0000, 0.0000, 0.0000) 9 O 3.194907 0.000579 22.722489 ( 0.0000, 0.0000, 0.0000) 10 O 1.248253 1.551563 21.421102 ( 0.0000, 0.0000, 0.0000) 11 O 5.144176 1.551629 21.420258 ( 0.0000, 0.0000, 0.0000) 12 O -0.005947 0.088117 25.830390 ( 0.0000, 0.0000, 0.0000) 13 O 4.412759 1.554124 24.662119 ( 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 3.197266 3.107238 20.160740 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003281 3.073843 23.342627 ( 0.0000, 0.0000, 0.0000) 23 O 3.194820 3.106248 22.719342 ( 0.0000, 0.0000, 0.0000) 24 O 1.240273 4.653430 21.409854 ( 0.0000, 0.0000, 0.0000) 25 O 5.152109 4.652773 21.409708 ( 0.0000, 0.0000, 0.0000) 26 O -0.005339 3.020050 25.829399 ( 0.0000, 0.0000, 0.0000) 27 O 4.399100 4.672593 24.642332 ( 0.0000, 0.0000, 0.0000) 28 O 1.995527 4.686134 24.655440 ( 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 3.197417 6.216808 20.159941 ( 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 -0.006385 6.216169 23.325438 ( 0.0000, 0.0000, 0.0000) 38 O 3.195429 6.216882 22.533051 ( 0.0000, 0.0000, 0.0000) 39 O 1.240283 7.779320 21.410002 ( 0.0000, 0.0000, 0.0000) 40 O 5.152253 7.779981 21.409855 ( 0.0000, 0.0000, 0.0000) 41 O -0.061019 6.214383 25.828098 ( 0.0000, 0.0000, 0.0000) 42 O 4.399141 7.758547 24.647494 ( 0.0000, 0.0000, 0.0000) 43 O 1.995714 7.744901 24.661482 ( 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 -0.001619 -0.005438 21.436061 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195722 1.552680 21.467238 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199721 -0.079756 24.914515 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000283 1.553436 24.736548 ( 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 -0.001659 3.111095 21.435542 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196503 4.630023 21.432538 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199505 3.185781 24.914081 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000970 6.216245 21.465792 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196609 7.803663 21.433086 ( 0.0000, 0.0000, 0.0000) 68 O 3.192644 3.066975 26.591763 ( 0.0000, 0.0000, 0.0000) 69 O 3.193911 0.043462 26.592044 ( 0.0000, 0.0000, 0.0000) 70 O 1.981997 1.553754 24.662195 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006540 7.802381 24.588679 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.006707 4.629022 24.587147 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.204515 6.215891 24.479736 ( 0.0000, 0.0000, 1.1000) 74 H 0.711086 6.215454 26.422358 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:32:25 -1.82 +inf -560.800739 3 1 +1.2346 iter: 2 10:33:19 -0.70 -1.36 -838.643326 36 1 +0.4287 iter: 3 10:34:13 -1.21 -0.94 -535.401792 33 1 +0.4394 iter: 4 10:35:07 -1.59 -1.62 -524.857006 4 1 +0.5827 iter: 5 10:36:01 -1.78 -2.19 -524.809873 4 1 +0.5437 iter: 6 10:36:55 -2.55 -2.16 -524.150227 2 1 +0.4178 iter: 7 10:37:48 -2.85 -2.52 -524.099136 2 1 +0.5314 iter: 8 10:38:42 -2.95 -2.63 -524.091035 2 1 +0.4083 iter: 9 10:39:36 -3.27 -2.63 -524.036576 2 1 +0.5406 iter: 10 10:40:30 -3.49 -2.83 -524.032383 2 1 +0.5520 iter: 11 10:41:24 -3.60 -2.88 -524.022737 3 1 +0.5770 iter: 12 10:42:18 -3.90 -2.85 -524.006900 2 1 +0.5855 iter: 13 10:43:12 -4.24 -2.92 -524.012623 2 1 +0.6590 iter: 14 10:44:06 -4.39 -2.92 -524.000266 3 1 +0.6593 iter: 15 10:45:00 -4.65 -3.07 -524.006437 2 1 +0.7084 iter: 16 10:45:53 -4.70 -3.02 -524.002111 3 1 +0.7361 iter: 17 10:46:47 -4.62 -3.14 -523.993048 3 1 +0.6574 iter: 18 10:47:41 -4.44 -3.22 -523.996536 3 1 +0.7520 iter: 19 10:48:35 -4.59 -3.33 -523.995427 3 1 +0.7203 iter: 20 10:49:29 -5.03 -3.24 -523.997825 2 1 +0.8015 iter: 21 10:50:23 -4.98 -3.36 -523.989874 3 1 +0.5896 iter: 22 10:51:17 -4.73 -3.32 -523.984121 2 1 +0.4218 iter: 23 10:52:11 -5.46 -3.54 -523.985033 2 1 +0.4368 iter: 24 10:53:04 -5.18 -3.58 -523.981304 2 1 +0.4200 iter: 25 10:53:58 -5.24 -3.60 -523.983459 2 1 +0.4825 iter: 26 10:54:52 -5.69 -3.41 -523.982652 2 1 +0.4627 iter: 27 10:55:46 -5.59 -3.66 -523.983993 2 1 +0.4971 iter: 28 10:56:40 -5.54 -3.57 -523.985831 2 1 +0.5524 iter: 29 10:57:34 -4.92 -3.73 -523.980747 2 1 +0.3292 iter: 30 10:58:28 -4.87 -3.58 -523.979230 2 1 +0.2006 iter: 31 10:59:21 -5.65 -3.63 -523.978880 2 1 +0.2003 iter: 32 11:00:15 -5.47 -3.69 -523.977367 2 1 +0.2237 iter: 33 11:01:09 -6.07 -3.62 -523.977231 2 1 +0.2398 iter: 34 11:02:03 -6.07 -3.74 -523.977656 2 1 +0.2945 iter: 35 11:02:57 -6.38 -3.79 -523.977728 2 1 +0.2883 iter: 36 11:03:51 -6.18 -3.82 -523.978474 2 1 +0.3558 iter: 37 11:04:45 -5.91 -3.66 -523.978145 2 1 +0.3201 iter: 38 11:05:39 -5.88 -3.90 -523.978738 2 1 +0.3871 iter: 39 11:06:33 -5.91 -3.94 -523.978337 2 1 +0.2873 iter: 40 11:07:26 -5.96 -3.86 -523.979304 2 1 +0.3645 iter: 41 11:08:20 -5.81 -3.93 -523.977915 2 1 +0.2244 iter: 42 11:09:14 -5.84 -4.06 -523.979334 2 1 +0.3179 iter: 43 11:10:08 -5.49 -4.12 -523.977882 2 1 +0.1177 iter: 44 11:11:02 -5.49 -3.71 -523.979453 2 1 +0.2628 iter: 45 11:11:56 -5.78 -4.22 -523.978308 2 1 +0.1092 iter: 46 11:12:50 -5.29 -4.17 -523.981684 2 1 +0.3561 iter: 47 11:13:43 -5.97 -4.17 -523.981401 2 1 +0.2525 iter: 48 11:14:37 -5.35 -4.23 -523.984159 2 1 +0.4980 iter: 49 11:15:31 -5.59 -4.07 -523.985326 2 1 +0.4545 iter: 50 11:16:25 -5.56 -4.02 -523.986095 2 1 +0.6439 iter: 51 11:17:19 -5.49 -3.97 -523.988017 2 1 +0.6053 iter: 52 11:18:13 -5.59 -4.01 -523.988794 2 1 +0.7460 iter: 53 11:19:07 -5.34 -3.70 -523.990604 2 1 +0.6353 iter: 54 11:20:01 -5.37 -3.58 -523.992643 2 1 +0.7913 iter: 55 11:20:54 -5.43 -3.64 -523.992243 2 1 +0.5774 iter: 56 11:21:48 -5.30 -3.68 -523.996087 2 1 +0.7482 iter: 57 11:22:42 -5.56 -3.82 -523.994510 2 1 +0.5411 iter: 58 11:23:36 -5.25 -3.89 -523.999571 2 1 +0.7594 iter: 59 11:24:30 -5.43 -3.88 -523.997846 2 1 +0.5082 iter: 60 11:25:24 -5.10 -3.99 -524.003443 2 1 +0.7728 iter: 61 11:26:18 -5.35 -3.95 -524.003345 2 1 +0.5317 iter: 62 11:27:12 -4.96 -3.93 -524.011029 2 1 +0.8787 iter: 63 11:28:05 -5.13 -3.60 -524.010949 2 1 +0.6598 iter: 64 11:28:59 -4.84 -3.87 -524.016870 2 1 +1.0499 iter: 65 11:29:53 -4.76 -3.55 -524.018163 2 1 +0.6985 iter: 66 11:30:47 -4.81 -3.80 -524.023210 2 1 +1.0128 iter: 67 11:31:41 -4.84 -3.73 -524.028574 2 1 +0.7326 iter: 68 11:32:35 -4.85 -3.64 -524.033843 2 1 +1.0424 iter: 69 11:33:29 -4.65 -3.60 -524.036925 2 1 +0.4810 iter: 70 11:34:23 -4.53 -3.50 -524.046834 2 1 +0.9591 iter: 71 11:35:16 -4.65 -3.45 -524.058351 2 1 +0.6272 iter: 72 11:36:10 -4.14 -3.29 -524.054362 2 1 +1.5174 iter: 73 11:37:04 -4.44 -3.42 -524.071802 2 1 +1.4729 iter: 74 11:37:58 -3.91 -3.16 -524.110526 2 1 +1.2368 iter: 75 11:38:52 -4.71 -3.26 -524.105498 2 1 +1.2788 iter: 76 11:39:46 -3.82 -3.27 -524.180028 3 1 +0.6989 iter: 77 11:40:40 -4.21 -2.89 -524.141267 2 1 +0.8520 iter: 78 11:41:34 -4.40 -3.07 -524.156588 2 1 +0.6112 iter: 79 11:42:27 -3.96 -3.08 -524.192953 2 1 +0.0869 iter: 80 11:43:21 -3.64 -3.00 -524.227004 2 1 -0.3068 iter: 81 11:44:15 -4.11 -2.76 -524.250727 3 1 -0.6730 iter: 82 11:45:09 -4.36 -2.87 -524.254834 3 1 -0.7256 iter: 83 11:46:03 -3.84 -2.85 -524.271969 3 1 -1.1742 iter: 84 11:46:57 -3.70 -2.81 -524.333511 3 1 -0.8356 iter: 85 11:47:51 -4.16 -2.51 -524.239979 2 1 -1.0107 iter: 86 11:48:44 -4.13 -2.74 -524.221328 2 1 -0.9479 iter: 87 11:49:38 -4.27 -2.85 -524.218744 2 1 -1.0321 iter: 88 11:50:32 -4.59 -2.91 -524.212537 2 1 -0.9086 iter: 89 11:51:26 -4.39 -2.96 -524.203781 3 1 -0.9715 iter: 90 11:52:20 -4.25 -3.06 -524.205255 2 1 -0.9906 iter: 91 11:53:14 -4.35 -3.09 -524.199608 2 1 -0.9386 iter: 92 11:54:08 -4.72 -3.22 -524.204019 2 1 -0.9974 iter: 93 11:55:02 -4.78 -3.19 -524.197480 2 1 -0.9498 iter: 94 11:55:55 -4.98 -3.38 -524.196544 2 1 -0.9369 iter: 95 11:56:49 -5.08 -3.48 -524.196221 2 1 -0.8675 iter: 96 11:57:43 -4.95 -3.42 -524.194333 2 1 -0.9618 iter: 97 11:58:37 -5.26 -3.50 -524.196478 2 1 -0.8935 iter: 98 11:59:31 -5.01 -3.54 -524.199164 2 1 -0.7770 iter: 99 12:00:25 -5.11 -3.44 -524.195553 2 1 -0.8764 iter: 100 12:01:19 -4.23 -3.49 -524.206431 2 1 -0.5077 iter: 101 12:02:12 -4.32 -3.16 -524.205666 2 1 -0.4360 iter: 102 12:03:06 -4.58 -3.13 -524.208559 2 1 -0.3659 iter: 103 12:04:00 -5.49 -3.05 -524.209669 2 1 -0.4198 iter: 104 12:04:54 -4.75 -3.06 -524.196896 3 1 -0.3103 iter: 105 12:05:48 -4.85 -3.14 -524.192485 3 1 -0.4077 iter: 106 12:06:42 -5.16 -3.29 -524.190710 2 1 -0.3751 iter: 107 12:07:36 -5.19 -3.31 -524.193538 3 1 -0.4242 iter: 108 12:08:30 -5.20 -3.40 -524.187980 2 1 -0.3824 iter: 109 12:09:23 -4.85 -3.35 -524.184835 2 1 -0.4177 iter: 110 12:10:17 -4.86 -3.42 -524.191718 2 1 -0.3817 iter: 111 12:11:11 -5.11 -3.45 -524.200831 2 1 -0.5074 iter: 112 12:12:05 -5.14 -3.28 -524.193116 3 1 -0.3482 iter: 113 12:12:59 -5.12 -3.43 -524.194571 2 1 -0.2610 iter: 114 12:13:53 -5.22 -3.35 -524.197492 2 1 -0.3031 iter: 115 12:14:47 -4.83 -3.39 -524.204506 2 1 -0.4533 iter: 116 12:15:41 -5.28 -3.41 -524.206073 3 1 -0.4974 iter: 117 12:16:34 -5.10 -3.35 -524.202254 2 1 -0.5002 iter: 118 12:17:28 -4.93 -3.39 -524.202378 2 1 -0.5204 iter: 119 12:18:22 -5.50 -3.24 -524.200779 2 1 -0.5413 iter: 120 12:19:16 -5.39 -3.38 -524.200052 2 1 -0.5687 iter: 121 12:20:10 -5.16 -3.50 -524.200897 2 1 -0.6202 iter: 122 12:21:04 -5.77 -3.55 -524.199577 2 1 -0.5880 iter: 123 12:21:58 -5.66 -3.54 -524.199928 2 1 -0.6244 iter: 124 12:22:52 -6.12 -3.64 -524.199650 2 1 -0.6333 iter: 125 12:23:46 -6.03 -3.67 -524.199702 2 1 -0.6566 iter: 126 12:24:40 -5.88 -3.70 -524.198606 2 1 -0.6079 iter: 127 12:25:33 -5.79 -3.55 -524.198378 2 1 -0.6713 iter: 128 12:26:27 -6.13 -3.87 -524.197964 2 1 -0.6640 iter: 129 12:27:22 -5.57 -3.90 -524.196686 2 1 -0.6772 iter: 130 12:28:16 -5.19 -3.82 -524.199716 2 1 -0.6845 iter: 131 12:29:10 -5.13 -3.81 -524.199433 2 1 -0.6998 iter: 132 12:30:03 -6.11 -3.83 -524.199103 2 1 -0.7087 iter: 133 12:30:57 -5.82 -3.93 -524.198212 2 1 -0.7317 iter: 134 12:31:51 -4.94 -4.01 -524.196282 2 1 -0.8529 iter: 135 12:32:45 -4.64 -3.70 -524.200125 2 1 -0.6894 iter: 136 12:33:39 -4.55 -3.90 -524.200775 2 1 -0.6355 iter: 137 12:34:33 -5.03 -3.74 -524.198305 2 1 -0.7236 iter: 138 12:35:27 -4.60 -3.97 -524.196323 2 1 -0.8583 iter: 139 12:36:21 -4.72 -3.74 -524.200751 2 1 -0.7068 iter: 140 12:37:14 -4.65 -3.75 -524.200873 2 1 -0.6577 iter: 141 12:38:08 -5.54 -3.80 -524.199444 2 1 -0.6998 iter: 142 12:39:02 -5.17 -3.94 -524.197680 2 1 -0.7745 iter: 143 12:39:56 -5.20 -4.03 -524.199719 2 1 -0.7054 iter: 144 12:40:50 -4.94 -3.98 -524.201336 2 1 -0.6436 iter: 145 12:41:44 -4.66 -3.74 -524.197674 2 1 -0.7734 iter: 146 12:42:38 -4.53 -4.00 -524.196652 2 1 -0.8646 iter: 147 12:43:31 -4.99 -3.77 -524.199706 2 1 -0.7216 iter: 148 12:44:25 -4.78 -3.94 -524.200634 2 1 -0.6661 iter: 149 12:45:19 -5.47 -3.84 -524.198805 2 1 -0.7231 iter: 150 12:46:13 -5.18 -4.03 -524.197529 2 1 -0.7890 iter: 151 12:47:07 -5.30 -4.01 -524.199519 2 1 -0.7137 iter: 152 12:48:01 -5.36 -4.00 -524.199993 2 1 -0.6947 iter: 153 12:48:55 -6.00 -3.91 -524.198796 2 1 -0.7252 iter: 154 12:49:49 -5.78 -4.04 -524.198332 2 1 -0.7511 iter: 155 12:50:43 -6.46 -4.13 -524.199045 2 1 -0.7380 Converged after 155 iterations. Dipole moment: (-54.957033, -54.900410, -0.243771) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.719834) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.018871) 1 O ( 0.000000, 0.000000, -0.008964) 2 O ( 0.000000, 0.000000, -0.020326) 3 O ( 0.000000, 0.000000, -0.020370) 4 O ( 0.000000, 0.000000, -0.007908) 5 O ( 0.000000, 0.000000, 0.014328) 6 O ( 0.000000, 0.000000, -0.000405) 7 O ( 0.000000, 0.000000, -0.000328) 8 O ( 0.000000, 0.000000, -0.041250) 9 O ( 0.000000, 0.000000, -0.029385) 10 O ( 0.000000, 0.000000, -0.006025) 11 O ( 0.000000, 0.000000, -0.005641) 12 O ( 0.000000, 0.000000, 0.193168) 13 O ( 0.000000, 0.000000, 0.017650) 14 O ( 0.000000, 0.000000, -0.018724) 15 O ( 0.000000, 0.000000, -0.008830) 16 O ( 0.000000, 0.000000, -0.008333) 17 O ( 0.000000, 0.000000, -0.008278) 18 O ( 0.000000, 0.000000, -0.007527) 19 O ( 0.000000, 0.000000, 0.014365) 20 O ( 0.000000, 0.000000, 0.001657) 21 O ( 0.000000, 0.000000, 0.001889) 22 O ( 0.000000, 0.000000, -0.040817) 23 O ( 0.000000, 0.000000, -0.028912) 24 O ( 0.000000, 0.000000, -0.002473) 25 O ( 0.000000, 0.000000, -0.003228) 26 O ( 0.000000, 0.000000, 0.192267) 27 O ( 0.000000, 0.000000, 0.010228) 28 O ( 0.000000, 0.000000, 0.009311) 29 O ( 0.000000, 0.000000, -0.014077) 30 O ( 0.000000, 0.000000, -0.008686) 31 O ( 0.000000, 0.000000, -0.008477) 32 O ( 0.000000, 0.000000, -0.008423) 33 O ( 0.000000, 0.000000, -0.000629) 34 O ( 0.000000, 0.000000, 0.003149) 35 O ( 0.000000, 0.000000, 0.001652) 36 O ( 0.000000, 0.000000, 0.001886) 37 O ( 0.000000, 0.000000, -0.042159) 38 O ( 0.000000, 0.000000, 0.006457) 39 O ( 0.000000, 0.000000, -0.002696) 40 O ( 0.000000, 0.000000, -0.003450) 41 O ( 0.000000, 0.000000, -0.041315) 42 O ( 0.000000, 0.000000, 0.009846) 43 O ( 0.000000, 0.000000, 0.008862) 44 O ( 0.000000, 0.000000, 0.039645) 45 O ( 0.000000, 0.000000, 0.036622) 46 O ( 0.000000, 0.000000, -0.143266) 47 Ru ( 0.000000, 0.000000, -0.335325) 48 Ru ( 0.000000, 0.000000, 0.868306) 49 Ru ( 0.000000, 0.000000, 0.002977) 50 Ru ( 0.000000, 0.000000, 0.063125) 51 Ru ( 0.000000, 0.000000, -0.050996) 52 Ru ( 0.000000, 0.000000, -0.119196) 53 Ru ( 0.000000, 0.000000, 0.010734) 54 Ru ( 0.000000, 0.000000, 1.057314) 55 Ru ( 0.000000, 0.000000, -0.329256) 56 Ru ( 0.000000, 0.000000, -0.586660) 57 Ru ( 0.000000, 0.000000, 0.002585) 58 Ru ( 0.000000, 0.000000, 0.026084) 59 Ru ( 0.000000, 0.000000, -0.050953) 60 Ru ( 0.000000, 0.000000, -0.244559) 61 Ru ( 0.000000, 0.000000, 0.010223) 62 Ru ( 0.000000, 0.000000, 0.127253) 63 Ru ( 0.000000, 0.000000, -0.557681) 64 Ru ( 0.000000, 0.000000, 0.082923) 65 Ru ( 0.000000, 0.000000, 0.026257) 66 Ru ( 0.000000, 0.000000, 0.060336) 67 Ru ( 0.000000, 0.000000, -0.252246) 68 O ( 0.000000, 0.000000, -0.002255) 69 O ( 0.000000, 0.000000, -0.001576) 70 O ( 0.000000, 0.000000, 0.019127) 71 Ni ( 0.000000, 0.000000, -0.661218) 72 Ni ( 0.000000, 0.000000, -0.649132) 73 Ni ( 0.000000, 0.000000, 0.693732) 74 H ( 0.000000, 0.000000, -0.000111) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +397.201715 Potential: -552.546225 External: +0.000000 XC: -393.175152 Entropy (-ST): -0.370452 Local: +24.505844 -------------------------- Free energy: -524.384271 Extrapolated: -524.199045 Dipole-layer corrected work functions: 5.660400, 6.399980 eV Spin contamination: 4.326142 electrons Fermi level: -6.03019 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.12016 0.28602 -6.15325 0.30713 0 341 -6.06241 0.21859 -6.10851 0.27575 0 342 -5.96678 0.07318 -6.06031 0.21541 0 343 -5.95774 0.06339 -5.97236 0.07976 1 340 -6.11159 0.27863 -6.13106 0.29420 1 341 -6.08989 0.25581 -6.09808 0.26513 1 342 -5.98316 0.09359 -6.08031 0.24385 1 343 -5.97421 0.08203 -6.00278 0.12209 Gap: 0.058 eV Transition (v -> c): (s=1, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=1, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00041 0.03628 -0.34385 1 O 0.00000 0.01013 0.48146 2 O -0.56529 -0.00126 -0.70276 3 O 0.56391 -0.00123 -0.70235 4 O 0.00021 0.01247 0.01637 5 O -0.00197 0.14069 0.40511 6 O 0.01513 0.00003 -0.08610 7 O -0.01580 -0.00003 -0.08708 8 O 0.02152 -0.07527 0.06665 9 O -0.00361 -0.01025 -0.06649 10 O 0.02202 0.00103 -0.09039 11 O -0.02383 -0.00063 -0.08443 12 O 0.02206 -0.01123 -0.00883 13 O -0.02223 -0.00011 -0.01283 14 O -0.00039 -0.03750 -0.34518 15 O 0.00001 -0.00023 0.49317 16 O -0.46337 -0.03254 -0.68317 17 O 0.46346 -0.03270 -0.68342 18 O 0.00015 -0.01773 0.00737 19 O -0.00191 -0.15243 0.40570 20 O -0.00661 -0.01219 -0.06919 21 O 0.00655 -0.01081 -0.06899 22 O 0.01935 0.11417 0.07899 23 O -0.00400 0.00922 -0.06598 24 O -0.02037 -0.00768 0.01169 25 O 0.01789 -0.00673 0.01363 26 O 0.02280 0.01119 -0.00896 27 O 0.01429 -0.07590 0.00325 28 O -0.02428 -0.06884 0.04645 29 O -0.00054 -0.00052 -0.34591 30 O 0.00015 -0.00757 0.41610 31 O -0.45748 0.03369 -0.68283 32 O 0.45758 0.03384 -0.68311 33 O -0.00105 0.00280 0.01063 34 O -0.00465 -0.00227 0.53356 35 O -0.00576 0.01046 -0.07086 36 O 0.00572 0.00917 -0.07062 37 O 0.00904 -0.00094 -0.01730 38 O 0.00391 0.00375 0.10682 39 O -0.02138 0.00758 0.01099 40 O 0.01871 0.00741 0.01411 41 O -0.17234 -0.01173 0.10241 42 O 0.01113 0.08763 0.00105 43 O -0.02455 0.05650 0.03587 44 O 0.00012 0.14823 1.38343 45 O 0.00014 -0.12768 1.36656 46 O 0.00007 -0.02200 1.49650 47 Ru 0.00010 -0.03673 1.68155 48 Ru 0.00087 0.01189 -2.58307 49 Ru -0.00037 -0.02973 0.33261 50 Ru 0.00057 0.00053 -0.38029 51 Ru 0.00219 0.01137 0.04803 52 Ru -0.00808 0.00560 0.00044 53 Ru 0.01430 -0.00438 0.14010 54 Ru 0.02311 -0.00254 -0.10906 55 Ru 0.00009 0.03437 1.68431 56 Ru -0.00013 -0.03826 -2.33572 57 Ru -0.00040 0.02653 0.33841 58 Ru 0.00161 0.15233 -0.33754 59 Ru 0.00188 -0.01174 0.04316 60 Ru -0.00213 -0.01854 0.00625 61 Ru 0.01640 -0.00240 0.13851 62 Ru -0.00042 0.00231 1.68998 63 Ru -0.00013 0.02620 -2.29800 64 Ru 0.00066 -0.00056 0.32538 65 Ru 0.00153 -0.14995 -0.33748 66 Ru 0.00063 -0.00112 0.11735 67 Ru -0.00255 0.01671 0.00766 68 O -0.00501 -0.01554 -0.02911 69 O -0.00847 0.01770 -0.03437 70 O 0.00164 0.00094 -0.03512 71 Ni -0.02223 0.13780 0.00611 72 Ni -0.02148 -0.14220 0.00733 73 Ni 0.06465 -0.00035 -0.19169 74 H 0.05450 -0.00447 0.04119 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197336 -0.000237 20.160162 ( 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 -0.003083 0.032114 23.342417 ( 0.0000, 0.0000, 0.0000) 9 O 3.194750 0.000429 22.722420 ( 0.0000, 0.0000, 0.0000) 10 O 1.248898 1.551605 21.419902 ( 0.0000, 0.0000, 0.0000) 11 O 5.143424 1.551648 21.419019 ( 0.0000, 0.0000, 0.0000) 12 O -0.005253 0.087720 25.829830 ( 0.0000, 0.0000, 0.0000) 13 O 4.413183 1.554113 24.662330 ( 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 3.197291 3.107399 20.160824 ( 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 -0.003225 3.072766 23.341302 ( 0.0000, 0.0000, 0.0000) 23 O 3.194714 3.106427 22.719248 ( 0.0000, 0.0000, 0.0000) 24 O 1.239893 4.653640 21.410218 ( 0.0000, 0.0000, 0.0000) 25 O 5.152446 4.652999 21.410040 ( 0.0000, 0.0000, 0.0000) 26 O -0.004647 3.020439 25.828800 ( 0.0000, 0.0000, 0.0000) 27 O 4.400230 4.669566 24.642511 ( 0.0000, 0.0000, 0.0000) 28 O 1.995258 4.684706 24.657580 ( 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 3.197439 6.216845 20.160031 ( 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 -0.006701 6.216168 23.327153 ( 0.0000, 0.0000, 0.0000) 38 O 3.195345 6.216963 22.533593 ( 0.0000, 0.0000, 0.0000) 39 O 1.239884 7.779130 21.410358 ( 0.0000, 0.0000, 0.0000) 40 O 5.152587 7.779798 21.410219 ( 0.0000, 0.0000, 0.0000) 41 O -0.070991 6.214106 25.840321 ( 0.0000, 0.0000, 0.0000) 42 O 4.400245 7.761781 24.647577 ( 0.0000, 0.0000, 0.0000) 43 O 1.995428 7.746125 24.663328 ( 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 -0.001630 -0.005562 21.435922 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195516 1.552751 21.466691 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200556 -0.079735 24.916547 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000495 1.553406 24.733121 ( 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 -0.001672 3.111262 21.435328 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196499 4.629628 21.432735 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200341 3.185668 24.916092 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000881 6.216246 21.468752 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196589 7.804086 21.433320 ( 0.0000, 0.0000, 0.0000) 68 O 3.192323 3.066276 26.590436 ( 0.0000, 0.0000, 0.0000) 69 O 3.193477 0.044108 26.590604 ( 0.0000, 0.0000, 0.0000) 70 O 1.982126 1.553792 24.661619 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007741 7.812279 24.587903 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.007910 4.619120 24.586412 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.206647 6.215912 24.474593 ( 0.0000, 0.0000, 1.1000) 74 H 0.714793 6.215363 26.424213 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:53:10 -2.66 +inf -525.917695 2 1 -0.4098 iter: 2 12:54:04 -2.12 -2.01 -545.850840 3 1 -1.2495 iter: 3 12:54:58 -2.39 -1.43 -524.221716 4 1 -0.6253 iter: 4 12:55:52 -3.16 -2.72 -524.219584 3 1 -0.6392 iter: 5 12:56:46 -3.62 -2.79 -524.184485 3 1 -0.6955 iter: 6 12:57:40 -4.05 -2.97 -524.190003 3 1 -0.7444 iter: 7 12:58:33 -4.20 -2.99 -524.192061 3 1 -0.6886 iter: 8 12:59:27 -4.46 -2.95 -524.176162 3 1 -0.7787 iter: 9 13:00:22 -4.46 -3.18 -524.175190 2 1 -0.7734 iter: 10 13:01:16 -4.44 -3.24 -524.184057 2 1 -0.8329 iter: 11 13:02:10 -5.04 -3.28 -524.179809 2 1 -0.8128 iter: 12 13:03:04 -4.94 -3.31 -524.179172 2 1 -0.8690 iter: 13 13:03:58 -5.26 -3.40 -524.181810 2 1 -0.8527 iter: 14 13:04:52 -4.91 -3.40 -524.189401 2 1 -0.9012 iter: 15 13:05:45 -4.86 -3.38 -524.179567 2 1 -0.8735 iter: 16 13:06:39 -5.17 -3.39 -524.180822 2 1 -0.9261 iter: 17 13:07:33 -5.28 -3.30 -524.183516 2 1 -1.0470 iter: 18 13:08:27 -5.32 -3.30 -524.182318 2 1 -0.9601 iter: 19 13:09:21 -4.93 -3.39 -524.193218 2 1 -1.2733 iter: 20 13:10:15 -4.65 -3.23 -524.185819 2 1 -0.8344 iter: 21 13:11:09 -4.91 -3.30 -524.186932 2 1 -0.8431 iter: 22 13:12:02 -4.78 -3.45 -524.192982 2 1 -0.8893 iter: 23 13:12:56 -5.20 -3.44 -524.191386 2 1 -0.8713 iter: 24 13:13:50 -5.18 -3.52 -524.194838 2 1 -0.8694 iter: 25 13:14:44 -5.22 -3.50 -524.190087 2 1 -0.8883 iter: 26 13:15:38 -5.31 -3.54 -524.190881 2 1 -0.8888 iter: 27 13:16:31 -5.70 -3.32 -524.190291 2 1 -0.9155 iter: 28 13:17:25 -5.81 -3.52 -524.191198 2 1 -0.8986 iter: 29 13:18:19 -5.74 -3.41 -524.190855 2 1 -0.8989 iter: 30 13:19:13 -5.64 -3.53 -524.192964 2 1 -0.9346 iter: 31 13:20:07 -5.73 -3.46 -524.191551 2 1 -0.8723 iter: 32 13:21:01 -5.41 -3.59 -524.194421 2 1 -0.8068 iter: 33 13:21:54 -4.82 -3.63 -524.189785 2 1 -1.0703 iter: 34 13:22:48 -5.47 -3.50 -524.190679 2 1 -1.0351 iter: 35 13:23:42 -5.62 -3.40 -524.190917 2 1 -1.0962 iter: 36 13:24:36 -5.84 -3.55 -524.190442 2 1 -1.0541 iter: 37 13:25:30 -5.76 -3.58 -524.190318 2 1 -1.0422 iter: 38 13:26:23 -5.69 -3.60 -524.192979 2 1 -1.0551 iter: 39 13:27:17 -6.03 -3.52 -524.190056 2 1 -1.0367 iter: 40 13:28:11 -5.65 -3.67 -524.188460 2 1 -1.0101 iter: 41 13:29:05 -5.24 -3.63 -524.186501 2 1 -0.9810 iter: 42 13:29:59 -5.03 -3.69 -524.192354 2 1 -1.0348 iter: 43 13:30:53 -4.92 -3.67 -524.187633 2 1 -0.9887 iter: 44 13:31:46 -5.42 -3.78 -524.189815 2 1 -0.9943 iter: 45 13:32:40 -5.17 -3.81 -524.185105 2 1 -1.0163 iter: 46 13:33:34 -5.63 -3.71 -524.187143 2 1 -1.0565 iter: 47 13:34:28 -5.70 -3.74 -524.184954 2 1 -1.0195 iter: 48 13:35:22 -5.30 -3.66 -524.184017 2 1 -1.0071 iter: 49 13:36:16 -5.67 -3.44 -524.184609 2 1 -1.0595 iter: 50 13:37:09 -6.04 -3.44 -524.184304 2 1 -1.0305 iter: 51 13:38:03 -5.57 -3.56 -524.186272 2 1 -1.1808 iter: 52 13:38:57 -5.20 -3.54 -524.185536 2 1 -0.9482 iter: 53 13:39:51 -4.86 -3.48 -524.205125 3 1 -0.9665 iter: 54 13:40:45 -5.02 -3.04 -524.184735 2 1 -1.0141 iter: 55 13:41:39 -5.28 -3.73 -524.185123 2 1 -1.1057 iter: 56 13:42:32 -5.47 -3.65 -524.186068 2 1 -1.0023 iter: 57 13:43:26 -5.30 -3.63 -524.190510 2 1 -1.0568 iter: 58 13:44:20 -5.34 -3.50 -524.185614 2 1 -1.0352 iter: 59 13:45:14 -5.44 -3.58 -524.185697 2 1 -1.0994 iter: 60 13:46:08 -5.40 -3.57 -524.188149 2 1 -1.1194 iter: 61 13:47:01 -5.51 -3.35 -524.187030 2 1 -1.1903 iter: 62 13:47:55 -6.05 -3.61 -524.186303 2 1 -1.1676 iter: 63 13:48:49 -5.43 -3.60 -524.185476 2 1 -1.0854 iter: 64 13:49:43 -5.55 -3.82 -524.186609 2 1 -1.1540 iter: 65 13:50:37 -5.31 -3.85 -524.188104 2 1 -1.1915 iter: 66 13:51:30 -5.21 -3.77 -524.191036 2 1 -1.2234 iter: 67 13:52:24 -4.88 -3.74 -524.185420 2 1 -1.1816 iter: 68 13:53:18 -5.13 -3.81 -524.188294 2 1 -1.2229 iter: 69 13:54:12 -5.57 -3.83 -524.188572 2 1 -1.2389 iter: 70 13:55:06 -5.55 -3.76 -524.190020 2 1 -1.2630 iter: 71 13:56:00 -5.92 -3.57 -524.189657 2 1 -1.2381 iter: 72 13:56:53 -5.67 -3.49 -524.191598 2 1 -1.2565 iter: 73 13:57:47 -5.61 -3.69 -524.190431 2 1 -1.2669 iter: 74 13:58:41 -5.68 -3.77 -524.190445 2 1 -1.2749 iter: 75 13:59:35 -5.62 -3.87 -524.190682 2 1 -1.2546 iter: 76 14:00:29 -6.43 -3.88 -524.190455 2 1 -1.2502 iter: 77 14:01:22 -6.10 -3.92 -524.190862 2 1 -1.2236 iter: 78 14:02:16 -5.75 -3.87 -524.191104 2 1 -1.2775 iter: 79 14:03:10 -5.15 -3.87 -524.191684 2 1 -1.3108 iter: 80 14:04:04 -5.41 -3.71 -524.191456 2 1 -1.2551 iter: 81 14:04:58 -5.48 -3.86 -524.191374 2 1 -1.2635 iter: 82 14:05:52 -5.45 -3.59 -524.192511 2 1 -1.2266 iter: 83 14:06:46 -5.80 -3.76 -524.191943 2 1 -1.1941 iter: 84 14:07:39 -5.53 -3.72 -524.191837 2 1 -1.1550 iter: 85 14:08:33 -5.41 -3.62 -524.192542 2 1 -1.1314 iter: 86 14:09:27 -5.37 -3.82 -524.194164 2 1 -1.1111 iter: 87 14:10:21 -5.65 -3.69 -524.193997 2 1 -1.0327 iter: 88 14:11:15 -5.64 -3.86 -524.193147 2 1 -1.0704 iter: 89 14:12:09 -5.60 -3.58 -524.194612 2 1 -1.0006 iter: 90 14:13:02 -5.92 -3.81 -524.196193 2 1 -1.0384 iter: 91 14:13:56 -5.65 -3.62 -524.198128 2 1 -0.9220 iter: 92 14:14:50 -5.17 -3.70 -524.192967 2 1 -1.1588 iter: 93 14:15:44 -4.82 -3.90 -524.191284 2 1 -1.3439 iter: 94 14:16:38 -5.77 -3.89 -524.190899 2 1 -1.3030 iter: 95 14:17:31 -6.01 -3.89 -524.190954 2 1 -1.3204 iter: 96 14:18:25 -5.96 -3.87 -524.191973 2 1 -1.3295 iter: 97 14:19:19 -6.23 -3.67 -524.190759 2 1 -1.3090 iter: 98 14:20:13 -6.10 -3.90 -524.190600 2 1 -1.2999 iter: 99 14:21:07 -6.00 -3.99 -524.190950 2 1 -1.2722 iter: 100 14:22:00 -6.11 -3.94 -524.190112 2 1 -1.2500 iter: 101 14:22:54 -5.92 -3.64 -524.191193 2 1 -1.2280 iter: 102 14:23:48 -6.17 -3.93 -524.190959 2 1 -1.2040 iter: 103 14:24:42 -5.91 -4.05 -524.191164 2 1 -1.1207 iter: 104 14:25:36 -5.45 -4.21 -524.190395 2 1 -1.3298 iter: 105 14:26:30 -6.28 -3.99 -524.190635 2 1 -1.3075 iter: 106 14:27:23 -6.76 -4.03 -524.190430 2 1 -1.2969 Converged after 106 iterations. Dipole moment: (-54.511620, -54.975821, -0.247380) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.313979) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.015582) 1 O ( 0.000000, 0.000000, -0.016445) 2 O ( 0.000000, 0.000000, -0.014539) 3 O ( 0.000000, 0.000000, -0.014555) 4 O ( 0.000000, 0.000000, -0.009314) 5 O ( 0.000000, 0.000000, 0.013347) 6 O ( 0.000000, 0.000000, 0.000196) 7 O ( 0.000000, 0.000000, 0.000266) 8 O ( 0.000000, 0.000000, -0.039761) 9 O ( 0.000000, 0.000000, -0.029846) 10 O ( 0.000000, 0.000000, -0.005930) 11 O ( 0.000000, 0.000000, -0.005679) 12 O ( 0.000000, 0.000000, 0.191725) 13 O ( 0.000000, 0.000000, 0.017766) 14 O ( 0.000000, 0.000000, -0.016457) 15 O ( 0.000000, 0.000000, -0.016488) 16 O ( 0.000000, 0.000000, -0.002905) 17 O ( 0.000000, 0.000000, -0.002837) 18 O ( 0.000000, 0.000000, -0.008831) 19 O ( 0.000000, 0.000000, 0.013182) 20 O ( 0.000000, 0.000000, 0.001898) 21 O ( 0.000000, 0.000000, 0.002121) 22 O ( 0.000000, 0.000000, -0.039326) 23 O ( 0.000000, 0.000000, -0.029427) 24 O ( 0.000000, 0.000000, -0.002321) 25 O ( 0.000000, 0.000000, -0.003099) 26 O ( 0.000000, 0.000000, 0.190730) 27 O ( 0.000000, 0.000000, 0.010871) 28 O ( 0.000000, 0.000000, 0.009812) 29 O ( 0.000000, 0.000000, -0.009356) 30 O ( 0.000000, 0.000000, -0.023621) 31 O ( 0.000000, 0.000000, -0.001601) 32 O ( 0.000000, 0.000000, -0.001530) 33 O ( 0.000000, 0.000000, 0.001242) 34 O ( 0.000000, 0.000000, 0.002112) 35 O ( 0.000000, 0.000000, 0.002006) 36 O ( 0.000000, 0.000000, 0.002229) 37 O ( 0.000000, 0.000000, -0.037601) 38 O ( 0.000000, 0.000000, 0.003981) 39 O ( 0.000000, 0.000000, -0.002610) 40 O ( 0.000000, 0.000000, -0.003390) 41 O ( 0.000000, 0.000000, -0.041563) 42 O ( 0.000000, 0.000000, 0.010415) 43 O ( 0.000000, 0.000000, 0.009269) 44 O ( 0.000000, 0.000000, -0.036905) 45 O ( 0.000000, 0.000000, -0.031456) 46 O ( 0.000000, 0.000000, -0.162613) 47 Ru ( 0.000000, 0.000000, -0.222900) 48 Ru ( 0.000000, 0.000000, 0.484625) 49 Ru ( 0.000000, 0.000000, 0.028660) 50 Ru ( 0.000000, 0.000000, 0.046765) 51 Ru ( 0.000000, 0.000000, -0.043105) 52 Ru ( 0.000000, 0.000000, -0.137765) 53 Ru ( 0.000000, 0.000000, 0.010262) 54 Ru ( 0.000000, 0.000000, 1.058808) 55 Ru ( 0.000000, 0.000000, -0.260431) 56 Ru ( 0.000000, 0.000000, -0.701945) 57 Ru ( 0.000000, 0.000000, 0.025750) 58 Ru ( 0.000000, 0.000000, 0.012135) 59 Ru ( 0.000000, 0.000000, -0.042618) 60 Ru ( 0.000000, 0.000000, -0.256136) 61 Ru ( 0.000000, 0.000000, 0.009795) 62 Ru ( 0.000000, 0.000000, 0.192179) 63 Ru ( 0.000000, 0.000000, -0.734375) 64 Ru ( 0.000000, 0.000000, 0.124760) 65 Ru ( 0.000000, 0.000000, 0.010358) 66 Ru ( 0.000000, 0.000000, 0.066015) 67 Ru ( 0.000000, 0.000000, -0.264819) 68 O ( 0.000000, 0.000000, -0.002830) 69 O ( 0.000000, 0.000000, -0.002101) 70 O ( 0.000000, 0.000000, 0.019579) 71 Ni ( 0.000000, 0.000000, -0.655063) 72 Ni ( 0.000000, 0.000000, -0.639470) 73 Ni ( 0.000000, 0.000000, 0.714038) 74 H ( 0.000000, 0.000000, -0.000041) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +397.362178 Potential: -552.736944 External: +0.000000 XC: -393.118023 Entropy (-ST): -0.387086 Local: +24.495903 -------------------------- Free energy: -524.383973 Extrapolated: -524.190430 Dipole-layer corrected work functions: 5.654877, 6.405408 eV Spin contamination: 3.922252 electrons Fermi level: -6.03014 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10095 0.26825 -6.16502 0.31229 0 341 -6.00622 0.12754 -6.11814 0.28440 0 342 -5.97470 0.08270 -6.05780 0.21162 0 343 -5.94821 0.05422 -5.98814 0.10051 1 340 -6.11381 0.28068 -6.13400 0.29622 1 341 -6.03403 0.17314 -6.10339 0.27077 1 342 -5.99415 0.10915 -6.07919 0.24243 1 343 -5.96916 0.07600 -6.02531 0.15862 No gap Forces in eV/Ang: 0 O -0.00042 0.03055 -0.35316 1 O 0.00001 0.02724 0.41659 2 O -0.48634 0.00306 -0.70975 3 O 0.48486 0.00308 -0.70959 4 O -0.00029 0.03260 0.01915 5 O -0.00202 0.14014 0.40925 6 O -0.00048 -0.00021 -0.09062 7 O -0.00033 -0.00027 -0.09159 8 O 0.02688 -0.07408 0.07904 9 O -0.00340 0.00095 -0.08242 10 O 0.00879 0.00146 -0.08034 11 O -0.01548 -0.00003 -0.07381 12 O 0.02401 0.00353 -0.03548 13 O -0.01517 -0.00012 -0.01483 14 O -0.00041 -0.03235 -0.34880 15 O 0.00001 -0.03330 0.41626 16 O -0.49197 -0.01728 -0.69231 17 O 0.49206 -0.01753 -0.69259 18 O -0.00030 -0.03469 0.01628 19 O -0.00195 -0.15132 0.40984 20 O -0.00335 -0.00883 -0.06606 21 O 0.00332 -0.00735 -0.06581 22 O 0.02303 0.10308 0.08828 23 O -0.00391 -0.00152 -0.08304 24 O -0.01540 -0.00573 0.01729 25 O 0.01542 -0.00545 0.02004 26 O 0.02454 -0.00460 -0.03356 27 O 0.03137 -0.07490 -0.00498 28 O -0.02608 -0.07385 0.03467 29 O -0.00074 -0.00045 -0.34124 30 O 0.00009 0.00778 0.63726 31 O -0.51020 0.01427 -0.68859 32 O 0.51030 0.01449 -0.68892 33 O -0.00122 0.00170 -0.00622 34 O -0.00471 -0.00262 0.53744 35 O -0.00179 0.00745 -0.06900 36 O 0.00179 0.00607 -0.06873 37 O 0.01544 -0.00090 0.03129 38 O 0.00503 0.00049 0.09327 39 O -0.01570 0.00553 0.01687 40 O 0.01588 0.00582 0.02078 41 O 0.08640 0.00261 0.04399 42 O 0.02620 0.08402 -0.00384 43 O -0.02789 0.06010 0.02399 44 O 0.00015 -0.08815 1.48208 45 O 0.00021 0.06915 1.47959 46 O 0.00003 0.01890 1.35938 47 Ru 0.00009 -0.02394 1.70225 48 Ru 0.00099 0.01592 -2.30743 49 Ru -0.00037 -0.05894 0.30400 50 Ru 0.00053 0.00026 -0.37713 51 Ru 0.00019 0.01323 0.01030 52 Ru -0.00474 0.00241 0.03011 53 Ru -0.00175 0.00057 0.01681 54 Ru 0.01594 -0.00053 -0.07447 55 Ru 0.00009 0.01694 1.69264 56 Ru -0.00012 0.05309 -2.47641 57 Ru -0.00037 0.05126 0.30648 58 Ru 0.00204 0.14451 -0.33030 59 Ru -0.00009 -0.01053 0.00857 60 Ru -0.00281 -0.00322 0.00741 61 Ru 0.00133 -0.00795 0.02073 62 Ru -0.00044 0.00577 1.70209 63 Ru -0.00010 -0.06473 -2.50324 64 Ru 0.00077 0.00353 0.33517 65 Ru 0.00196 -0.14171 -0.33172 66 Ru -0.00048 -0.00215 0.08705 67 Ru -0.00315 0.00390 0.00901 68 O -0.00459 -0.02574 0.09601 69 O -0.00849 0.02879 0.09598 70 O 0.00846 0.00096 -0.03484 71 Ni -0.05247 -0.04186 0.08738 72 Ni -0.05146 0.03540 0.08809 73 Ni 0.04641 -0.00049 -0.13602 74 H -0.12206 -0.00509 -0.07570 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197336 0.000308 20.160495 ( 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 -0.002576 0.032234 23.342972 ( 0.0000, 0.0000, 0.0000) 9 O 3.194664 0.000525 22.721000 ( 0.0000, 0.0000, 0.0000) 10 O 1.249089 1.551637 21.418119 ( 0.0000, 0.0000, 0.0000) 11 O 5.143072 1.551647 21.417371 ( 0.0000, 0.0000, 0.0000) 12 O -0.004689 0.088103 25.829374 ( 0.0000, 0.0000, 0.0000) 13 O 4.412997 1.554110 24.662218 ( 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 3.197292 3.106819 20.161106 ( 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 -0.002809 3.073287 23.342040 ( 0.0000, 0.0000, 0.0000) 23 O 3.194630 3.106327 22.717791 ( 0.0000, 0.0000, 0.0000) 24 O 1.239566 4.653599 21.410544 ( 0.0000, 0.0000, 0.0000) 25 O 5.152781 4.652977 21.410402 ( 0.0000, 0.0000, 0.0000) 26 O -0.004076 3.020042 25.828366 ( 0.0000, 0.0000, 0.0000) 27 O 4.401251 4.667782 24.642357 ( 0.0000, 0.0000, 0.0000) 28 O 1.995019 4.683461 24.658711 ( 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 3.197424 6.216876 20.159942 ( 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 -0.006490 6.216151 23.328816 ( 0.0000, 0.0000, 0.0000) 38 O 3.195401 6.216996 22.535294 ( 0.0000, 0.0000, 0.0000) 39 O 1.239547 7.779169 21.410675 ( 0.0000, 0.0000, 0.0000) 40 O 5.152929 7.779832 21.410601 ( 0.0000, 0.0000, 0.0000) 41 O -0.071256 6.214017 25.841498 ( 0.0000, 0.0000, 0.0000) 42 O 4.401166 7.763745 24.647427 ( 0.0000, 0.0000, 0.0000) 43 O 1.995159 7.747077 24.664191 ( 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 -0.001622 -0.005210 21.436034 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195382 1.552800 21.467160 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200762 -0.079465 24.917712 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000935 1.553388 24.731022 ( 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 -0.001672 3.110962 21.435379 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196451 4.629547 21.432796 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200597 3.185262 24.917280 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000869 6.216215 21.470992 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196530 7.804196 21.433406 ( 0.0000, 0.0000, 0.0000) 68 O 3.192173 3.065634 26.591270 ( 0.0000, 0.0000, 0.0000) 69 O 3.193234 0.044787 26.591396 ( 0.0000, 0.0000, 0.0000) 70 O 1.982306 1.553813 24.660922 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006982 7.812392 24.589853 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.007170 4.618887 24.588369 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.207833 6.215903 24.471551 ( 0.0000, 0.0000, 1.1000) 74 H 0.714642 6.215261 26.424223 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:29:52 -3.32 +inf -524.491407 3 1 -0.2855 iter: 2 14:30:46 -3.07 -2.44 -525.780885 3 1 -1.0936 iter: 3 14:31:40 -3.28 -1.99 -524.260069 3 1 -0.3233 iter: 4 14:32:34 -3.65 -2.94 -524.229183 2 1 -0.2824 iter: 5 14:33:28 -3.99 -2.94 -524.217291 2 1 -0.2690 iter: 6 14:34:22 -4.21 -3.21 -524.217184 3 1 -0.2507 iter: 7 14:35:16 -4.39 -3.28 -524.214985 2 1 -0.2719 iter: 8 14:36:09 -4.47 -3.35 -524.210666 2 1 -0.3249 iter: 9 14:37:03 -4.78 -3.44 -524.208396 2 1 -0.3270 iter: 10 14:37:57 -5.25 -3.48 -524.209668 2 1 -0.3976 iter: 11 14:38:51 -5.33 -3.43 -524.206655 2 1 -0.3855 iter: 12 14:39:45 -5.37 -3.56 -524.205899 2 1 -0.4347 iter: 13 14:40:39 -5.46 -3.68 -524.205200 2 1 -0.4337 iter: 14 14:41:33 -5.50 -3.71 -524.206784 2 1 -0.5002 iter: 15 14:42:27 -5.58 -3.61 -524.204758 2 1 -0.4583 iter: 16 14:43:20 -5.63 -3.85 -524.204508 2 1 -0.4960 iter: 17 14:44:14 -5.69 -3.87 -524.205402 2 1 -0.4726 iter: 18 14:45:08 -5.37 -3.87 -524.205306 2 1 -0.4794 iter: 19 14:46:02 -5.79 -3.76 -524.205678 2 1 -0.5317 iter: 20 14:46:56 -5.98 -3.85 -524.204901 2 1 -0.5378 iter: 21 14:47:50 -6.01 -3.79 -524.205237 2 1 -0.5830 iter: 22 14:48:44 -6.00 -3.92 -524.205175 2 1 -0.6188 iter: 23 14:49:37 -4.90 -3.88 -524.205301 2 1 -0.3363 iter: 24 14:50:31 -4.50 -3.84 -524.205824 2 1 -0.8284 iter: 25 14:51:25 -4.15 -3.67 -524.204718 2 1 -0.2155 iter: 26 14:52:19 -4.57 -3.76 -524.205009 2 1 -0.5060 iter: 27 14:53:13 -4.62 -4.12 -524.205374 2 1 -0.7778 iter: 28 14:54:07 -4.54 -3.77 -524.205512 2 1 -0.3496 iter: 29 14:55:01 -4.24 -3.97 -524.204097 2 1 -0.1129 iter: 30 14:55:54 -4.32 -3.62 -524.205084 2 1 -0.6180 iter: 31 14:56:48 -4.04 -3.97 -524.208500 2 1 -1.0023 iter: 32 14:57:42 -4.45 -3.55 -524.205919 2 1 -0.4593 iter: 33 14:58:36 -4.25 -3.99 -524.206029 2 1 -0.2637 iter: 34 14:59:30 -4.65 -3.72 -524.205162 2 1 -0.6001 iter: 35 15:00:24 -4.64 -3.98 -524.205646 2 1 -0.7178 iter: 36 15:01:18 -4.92 -3.84 -524.205993 2 1 -0.4468 iter: 37 15:02:12 -4.94 -4.03 -524.206361 2 1 -0.3971 iter: 38 15:03:05 -5.65 -3.88 -524.205545 2 1 -0.4826 iter: 39 15:03:59 -5.23 -4.00 -524.205376 2 1 -0.6251 iter: 40 15:04:53 -5.23 -4.02 -524.206040 2 1 -0.5005 iter: 41 15:05:47 -5.79 -4.02 -524.206237 2 1 -0.5259 iter: 42 15:06:41 -6.52 -3.96 -524.205619 2 1 -0.5317 iter: 43 15:07:35 -6.19 -3.88 -524.206370 2 1 -0.5809 iter: 44 15:08:29 -6.35 -3.86 -524.205901 2 1 -0.5725 iter: 45 15:09:23 -6.14 -3.95 -524.205625 1 1 -0.6090 iter: 46 15:10:16 -5.74 -4.00 -524.204893 2 1 -0.6566 iter: 47 15:11:10 -6.38 -3.73 -524.205041 2 1 -0.6389 iter: 48 15:12:04 -6.52 -3.98 -524.205207 2 1 -0.6417 iter: 49 15:12:58 -5.86 -4.00 -524.205907 2 1 -0.6774 iter: 50 15:13:52 -6.08 -3.87 -524.205578 2 1 -0.6830 iter: 51 15:14:46 -6.30 -3.98 -524.205386 2 1 -0.7148 iter: 52 15:15:40 -5.41 -3.96 -524.206623 2 1 -0.5235 iter: 53 15:16:33 -5.46 -3.54 -524.205279 2 1 -0.6628 iter: 54 15:17:27 -5.89 -4.04 -524.205759 2 1 -0.6646 iter: 55 15:18:21 -6.15 -3.93 -524.204933 2 1 -0.6864 iter: 56 15:19:15 -6.32 -4.07 -524.204837 2 1 -0.6903 Converged after 56 iterations. Dipole moment: (-54.604462, -55.159835, -0.247580) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.664855) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.017347) 1 O ( 0.000000, 0.000000, -0.009544) 2 O ( 0.000000, 0.000000, -0.018602) 3 O ( 0.000000, 0.000000, -0.018635) 4 O ( 0.000000, 0.000000, -0.008505) 5 O ( 0.000000, 0.000000, 0.013544) 6 O ( 0.000000, 0.000000, -0.000203) 7 O ( 0.000000, 0.000000, -0.000134) 8 O ( 0.000000, 0.000000, -0.040215) 9 O ( 0.000000, 0.000000, -0.029107) 10 O ( 0.000000, 0.000000, -0.005704) 11 O ( 0.000000, 0.000000, -0.005422) 12 O ( 0.000000, 0.000000, 0.191232) 13 O ( 0.000000, 0.000000, 0.017364) 14 O ( 0.000000, 0.000000, -0.017286) 15 O ( 0.000000, 0.000000, -0.009123) 16 O ( 0.000000, 0.000000, -0.005347) 17 O ( 0.000000, 0.000000, -0.005286) 18 O ( 0.000000, 0.000000, -0.008318) 19 O ( 0.000000, 0.000000, 0.013471) 20 O ( 0.000000, 0.000000, 0.001832) 21 O ( 0.000000, 0.000000, 0.002071) 22 O ( 0.000000, 0.000000, -0.039839) 23 O ( 0.000000, 0.000000, -0.028403) 24 O ( 0.000000, 0.000000, -0.002481) 25 O ( 0.000000, 0.000000, -0.003224) 26 O ( 0.000000, 0.000000, 0.189895) 27 O ( 0.000000, 0.000000, 0.011429) 28 O ( 0.000000, 0.000000, 0.010440) 29 O ( 0.000000, 0.000000, -0.010613) 30 O ( 0.000000, 0.000000, -0.010111) 31 O ( 0.000000, 0.000000, -0.005275) 32 O ( 0.000000, 0.000000, -0.005220) 33 O ( 0.000000, 0.000000, -0.000441) 34 O ( 0.000000, 0.000000, 0.002342) 35 O ( 0.000000, 0.000000, 0.001713) 36 O ( 0.000000, 0.000000, 0.001952) 37 O ( 0.000000, 0.000000, -0.037853) 38 O ( 0.000000, 0.000000, 0.007089) 39 O ( 0.000000, 0.000000, -0.002684) 40 O ( 0.000000, 0.000000, -0.003429) 41 O ( 0.000000, 0.000000, -0.041410) 42 O ( 0.000000, 0.000000, 0.010972) 43 O ( 0.000000, 0.000000, 0.009883) 44 O ( 0.000000, 0.000000, 0.036704) 45 O ( 0.000000, 0.000000, 0.023664) 46 O ( 0.000000, 0.000000, -0.146895) 47 Ru ( 0.000000, 0.000000, -0.317429) 48 Ru ( 0.000000, 0.000000, 0.815067) 49 Ru ( 0.000000, 0.000000, 0.007112) 50 Ru ( 0.000000, 0.000000, 0.059597) 51 Ru ( 0.000000, 0.000000, -0.044752) 52 Ru ( 0.000000, 0.000000, -0.117013) 53 Ru ( 0.000000, 0.000000, 0.010012) 54 Ru ( 0.000000, 0.000000, 1.052900) 55 Ru ( 0.000000, 0.000000, -0.300811) 56 Ru ( 0.000000, 0.000000, -0.650253) 57 Ru ( 0.000000, 0.000000, 0.008646) 58 Ru ( 0.000000, 0.000000, 0.021873) 59 Ru ( 0.000000, 0.000000, -0.047576) 60 Ru ( 0.000000, 0.000000, -0.248208) 61 Ru ( 0.000000, 0.000000, 0.009702) 62 Ru ( 0.000000, 0.000000, 0.191927) 63 Ru ( 0.000000, 0.000000, -0.549862) 64 Ru ( 0.000000, 0.000000, 0.089559) 65 Ru ( 0.000000, 0.000000, 0.021775) 66 Ru ( 0.000000, 0.000000, 0.062488) 67 Ru ( 0.000000, 0.000000, -0.257656) 68 O ( 0.000000, 0.000000, -0.003288) 69 O ( 0.000000, 0.000000, -0.002543) 70 O ( 0.000000, 0.000000, 0.019227) 71 Ni ( 0.000000, 0.000000, -0.653927) 72 Ni ( 0.000000, 0.000000, -0.635209) 73 Ni ( 0.000000, 0.000000, 0.721051) 74 H ( 0.000000, 0.000000, -0.000044) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +397.705924 Potential: -553.049858 External: +0.000000 XC: -393.171012 Entropy (-ST): -0.375165 Local: +24.497692 -------------------------- Free energy: -524.392420 Extrapolated: -524.204837 Dipole-layer corrected work functions: 5.656450, 6.407586 eV Spin contamination: 4.342855 electrons Fermi level: -6.03202 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.11975 0.28418 -6.15586 0.30750 0 341 -6.05784 0.20877 -6.10715 0.27265 0 342 -5.97133 0.07635 -6.05619 0.20618 0 343 -5.95901 0.06281 -5.97735 0.08366 1 340 -6.11816 0.28283 -6.12883 0.29131 1 341 -6.08505 0.24761 -6.09664 0.26152 1 342 -5.99339 0.10531 -6.07819 0.23859 1 343 -5.97897 0.08571 -6.00354 0.12045 Gap: 0.053 eV Transition (v -> c): (s=1, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=1, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00038 0.03819 -0.34221 1 O -0.00003 -0.00916 0.46394 2 O -0.55098 -0.00046 -0.69556 3 O 0.54957 -0.00043 -0.69513 4 O -0.00083 0.00544 0.01032 5 O -0.00227 0.13983 0.40554 6 O 0.01391 -0.00007 -0.08518 7 O -0.01475 -0.00010 -0.08630 8 O 0.02389 -0.07610 0.07410 9 O -0.00351 -0.00281 -0.05932 10 O 0.00614 0.00300 -0.05867 11 O -0.01360 0.00166 -0.05187 12 O 0.02354 0.00511 -0.04198 13 O -0.01040 -0.00043 -0.01883 14 O -0.00038 -0.03931 -0.34763 15 O -0.00002 -0.00002 0.50534 16 O -0.47653 -0.02953 -0.68575 17 O 0.47667 -0.02974 -0.68599 18 O -0.00078 -0.01144 -0.00215 19 O -0.00219 -0.15259 0.40523 20 O -0.00373 -0.01141 -0.06317 21 O 0.00367 -0.00995 -0.06298 22 O 0.02245 0.09866 0.08109 23 O -0.00356 0.00317 -0.05608 24 O -0.00746 -0.00392 0.01944 25 O 0.00796 -0.00362 0.02336 26 O 0.02380 -0.00720 -0.04063 27 O 0.03499 -0.06403 -0.00898 28 O -0.03430 -0.06974 0.02567 29 O -0.00069 -0.00069 -0.33637 30 O 0.00010 0.01097 0.44185 31 O -0.44367 0.02925 -0.67916 32 O 0.44382 0.02945 -0.67942 33 O -0.00111 0.00504 0.01573 34 O -0.00461 -0.00162 0.55384 35 O -0.00546 0.01000 -0.06822 36 O 0.00539 0.00861 -0.06801 37 O 0.01424 -0.00256 0.03730 38 O 0.00492 0.00113 0.06661 39 O -0.00831 0.00380 0.01974 40 O 0.00896 0.00391 0.02485 41 O 0.06972 -0.00021 0.01773 42 O 0.02735 0.06874 -0.00360 43 O -0.03436 0.05560 0.01597 44 O 0.00012 0.10929 1.40204 45 O 0.00012 -0.09060 1.38330 46 O 0.00003 -0.01834 1.46420 47 Ru 0.00010 -0.02422 1.69198 48 Ru 0.00077 0.00912 -2.52823 49 Ru -0.00013 -0.03590 0.33344 50 Ru 0.00068 -0.00029 -0.37510 51 Ru -0.00070 0.00040 0.01031 52 Ru -0.00317 0.00466 -0.00564 53 Ru -0.00764 0.00699 0.00574 54 Ru 0.01037 0.00300 -0.03936 55 Ru 0.00008 0.01488 1.69984 56 Ru -0.00007 0.00706 -2.35313 57 Ru -0.00016 0.03312 0.34748 58 Ru 0.00192 0.15930 -0.31869 59 Ru -0.00105 0.00190 0.01144 60 Ru -0.00230 -0.00191 0.00325 61 Ru -0.00379 -0.01267 0.00863 62 Ru -0.00043 0.00927 1.68181 63 Ru -0.00012 -0.01303 -2.30254 64 Ru 0.00088 -0.00210 0.33632 65 Ru 0.00184 -0.15580 -0.32049 66 Ru -0.00081 -0.00092 0.05771 67 Ru -0.00231 -0.00038 0.00341 68 O -0.00536 -0.02746 0.10322 69 O -0.00951 0.03192 0.10379 70 O 0.01540 0.00090 -0.03453 71 Ni -0.03647 -0.02847 0.07290 72 Ni -0.03559 0.02498 0.07428 73 Ni 0.03323 -0.00092 -0.09077 74 H -0.09932 -0.00532 -0.05683 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197288 0.001347 20.161608 ( 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 -0.000361 0.030612 23.346815 ( 0.0000, 0.0000, 0.0000) 9 O 3.194298 0.000685 22.715143 ( 0.0000, 0.0000, 0.0000) 10 O 1.249696 1.551875 21.411011 ( 0.0000, 0.0000, 0.0000) 11 O 5.141717 1.551739 21.410966 ( 0.0000, 0.0000, 0.0000) 12 O -0.002276 0.089933 25.827227 ( 0.0000, 0.0000, 0.0000) 13 O 4.411938 1.554078 24.661102 ( 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 3.197250 3.105334 20.161329 ( 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 -0.000818 3.077576 23.346662 ( 0.0000, 0.0000, 0.0000) 23 O 3.194269 3.106177 22.712029 ( 0.0000, 0.0000, 0.0000) 24 O 1.238548 4.653312 21.412212 ( 0.0000, 0.0000, 0.0000) 25 O 5.153861 4.652775 21.412359 ( 0.0000, 0.0000, 0.0000) 26 O -0.001632 3.018091 25.826302 ( 0.0000, 0.0000, 0.0000) 27 O 4.405706 4.660979 24.641558 ( 0.0000, 0.0000, 0.0000) 28 O 1.993196 4.677759 24.662713 ( 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 3.197333 6.217241 20.160933 ( 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 -0.005376 6.215963 23.335500 ( 0.0000, 0.0000, 0.0000) 38 O 3.195754 6.217168 22.542497 ( 0.0000, 0.0000, 0.0000) 39 O 1.238448 7.779441 21.412342 ( 0.0000, 0.0000, 0.0000) 40 O 5.154088 7.780064 21.412688 ( 0.0000, 0.0000, 0.0000) 41 O -0.069674 6.213567 25.841510 ( 0.0000, 0.0000, 0.0000) 42 O 4.404978 7.771140 24.646948 ( 0.0000, 0.0000, 0.0000) 43 O 1.993304 7.751367 24.667078 ( 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 -0.001607 -0.004429 21.437522 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194890 1.553185 21.467129 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201053 -0.077975 24.922405 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002466 1.553530 24.724044 ( 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 -0.001695 3.110381 21.436774 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196246 4.629315 21.433013 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201187 3.183216 24.922035 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000858 6.216126 21.478995 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196301 7.804333 21.433664 ( 0.0000, 0.0000, 0.0000) 68 O 3.191544 3.062800 26.596689 ( 0.0000, 0.0000, 0.0000) 69 O 3.192187 0.047946 26.596676 ( 0.0000, 0.0000, 0.0000) 70 O 1.983552 1.553901 24.657664 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.003925 7.812457 24.597178 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004196 4.618442 24.595792 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.212133 6.215826 24.460668 ( 0.0000, 0.0000, 1.1000) 74 H 0.713295 6.214764 26.424352 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:21:43 -2.35 +inf -527.006553 3 1 -1.2361 iter: 2 15:22:37 -1.74 -1.85 -564.646336 4 1 -1.2735 iter: 3 15:23:30 -2.04 -1.35 -524.586444 33 1 -0.3472 iter: 4 15:24:24 -2.72 -2.31 -524.295391 3 1 -0.2529 iter: 5 15:25:18 -2.99 -2.69 -524.227817 3 1 -0.3380 iter: 6 15:26:12 -3.88 -2.97 -524.224108 3 1 -0.2160 iter: 7 15:27:06 -3.89 -3.00 -524.215139 3 1 -0.3251 iter: 8 15:27:59 -4.60 -3.15 -524.210364 2 1 -0.3162 iter: 9 15:28:53 -4.62 -3.27 -524.210667 3 1 -0.3843 iter: 10 15:29:47 -4.62 -3.34 -524.211074 2 1 -0.4676 iter: 11 15:30:41 -4.91 -3.40 -524.212310 2 1 -0.5366 iter: 12 15:31:35 -5.39 -3.42 -524.211206 2 1 -0.5094 iter: 13 15:32:29 -5.50 -3.44 -524.211580 2 1 -0.5290 iter: 14 15:33:23 -5.69 -3.51 -524.211589 2 1 -0.5403 iter: 15 15:34:17 -5.60 -3.53 -524.212456 2 1 -0.5819 iter: 16 15:35:10 -5.56 -3.58 -524.211208 2 1 -0.5516 iter: 17 15:36:04 -5.43 -3.63 -524.211096 2 1 -0.5717 iter: 18 15:36:58 -5.67 -3.79 -524.210736 2 1 -0.5759 iter: 19 15:37:52 -5.83 -3.86 -524.210896 2 1 -0.6087 iter: 20 15:38:46 -6.37 -3.91 -524.210398 2 1 -0.5719 iter: 21 15:39:40 -6.10 -3.94 -524.210188 2 1 -0.5512 iter: 22 15:40:33 -5.96 -4.03 -524.210713 2 1 -0.6285 iter: 23 15:41:27 -5.82 -3.99 -524.210634 2 1 -0.6670 iter: 24 15:42:21 -6.00 -3.95 -524.210864 2 1 -0.7162 iter: 25 15:43:15 -5.67 -3.88 -524.210654 2 1 -0.5819 iter: 26 15:44:09 -6.16 -4.08 -524.210675 2 1 -0.6352 Converged after 26 iterations. Dipole moment: (-55.175396, -55.553095, -0.244391) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.593845) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.016370) 1 O ( 0.000000, 0.000000, -0.009103) 2 O ( 0.000000, 0.000000, -0.016860) 3 O ( 0.000000, 0.000000, -0.016860) 4 O ( 0.000000, 0.000000, -0.009201) 5 O ( 0.000000, 0.000000, 0.013253) 6 O ( 0.000000, 0.000000, -0.000268) 7 O ( 0.000000, 0.000000, -0.000237) 8 O ( 0.000000, 0.000000, -0.040210) 9 O ( 0.000000, 0.000000, -0.027424) 10 O ( 0.000000, 0.000000, -0.005690) 11 O ( 0.000000, 0.000000, -0.005188) 12 O ( 0.000000, 0.000000, 0.189779) 13 O ( 0.000000, 0.000000, 0.016625) 14 O ( 0.000000, 0.000000, -0.015776) 15 O ( 0.000000, 0.000000, -0.008894) 16 O ( 0.000000, 0.000000, -0.005624) 17 O ( 0.000000, 0.000000, -0.005585) 18 O ( 0.000000, 0.000000, -0.008865) 19 O ( 0.000000, 0.000000, 0.013254) 20 O ( 0.000000, 0.000000, 0.001704) 21 O ( 0.000000, 0.000000, 0.001908) 22 O ( 0.000000, 0.000000, -0.039777) 23 O ( 0.000000, 0.000000, -0.026675) 24 O ( 0.000000, 0.000000, -0.002506) 25 O ( 0.000000, 0.000000, -0.003124) 26 O ( 0.000000, 0.000000, 0.187175) 27 O ( 0.000000, 0.000000, 0.012914) 28 O ( 0.000000, 0.000000, 0.012094) 29 O ( 0.000000, 0.000000, -0.012383) 30 O ( 0.000000, 0.000000, -0.009162) 31 O ( 0.000000, 0.000000, -0.006418) 32 O ( 0.000000, 0.000000, -0.006382) 33 O ( 0.000000, 0.000000, -0.000956) 34 O ( 0.000000, 0.000000, 0.002014) 35 O ( 0.000000, 0.000000, 0.001679) 36 O ( 0.000000, 0.000000, 0.001883) 37 O ( 0.000000, 0.000000, -0.036522) 38 O ( 0.000000, 0.000000, 0.008845) 39 O ( 0.000000, 0.000000, -0.002613) 40 O ( 0.000000, 0.000000, -0.003240) 41 O ( 0.000000, 0.000000, -0.042275) 42 O ( 0.000000, 0.000000, 0.012305) 43 O ( 0.000000, 0.000000, 0.011329) 44 O ( 0.000000, 0.000000, 0.033159) 45 O ( 0.000000, 0.000000, 0.028832) 46 O ( 0.000000, 0.000000, -0.142737) 47 Ru ( 0.000000, 0.000000, -0.295047) 48 Ru ( 0.000000, 0.000000, 0.810419) 49 Ru ( 0.000000, 0.000000, 0.002224) 50 Ru ( 0.000000, 0.000000, 0.059873) 51 Ru ( 0.000000, 0.000000, -0.044630) 52 Ru ( 0.000000, 0.000000, -0.094109) 53 Ru ( 0.000000, 0.000000, 0.006791) 54 Ru ( 0.000000, 0.000000, 1.042841) 55 Ru ( 0.000000, 0.000000, -0.272492) 56 Ru ( 0.000000, 0.000000, -0.591567) 57 Ru ( 0.000000, 0.000000, 0.003947) 58 Ru ( 0.000000, 0.000000, 0.021848) 59 Ru ( 0.000000, 0.000000, -0.050242) 60 Ru ( 0.000000, 0.000000, -0.248885) 61 Ru ( 0.000000, 0.000000, 0.006755) 62 Ru ( 0.000000, 0.000000, 0.144011) 63 Ru ( 0.000000, 0.000000, -0.562123) 64 Ru ( 0.000000, 0.000000, 0.087497) 65 Ru ( 0.000000, 0.000000, 0.022289) 66 Ru ( 0.000000, 0.000000, 0.063350) 67 Ru ( 0.000000, 0.000000, -0.257862) 68 O ( 0.000000, 0.000000, -0.005260) 69 O ( 0.000000, 0.000000, -0.004390) 70 O ( 0.000000, 0.000000, 0.018666) 71 Ni ( 0.000000, 0.000000, -0.663277) 72 Ni ( 0.000000, 0.000000, -0.633970) 73 Ni ( 0.000000, 0.000000, 0.749789) 74 H ( 0.000000, 0.000000, -0.000064) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +397.826517 Potential: -553.190675 External: +0.000000 XC: -393.162263 Entropy (-ST): -0.372844 Local: +24.502168 -------------------------- Free energy: -524.397097 Extrapolated: -524.210675 Dipole-layer corrected work functions: 5.657655, 6.399115 eV Spin contamination: 4.291218 electrons Fermi level: -6.02838 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.11603 0.28410 -6.14922 0.30603 0 341 -6.05435 0.20900 -6.09771 0.26668 0 342 -5.96964 0.07865 -6.05696 0.21304 0 343 -5.95769 0.06521 -5.97220 0.08177 1 340 -6.11693 0.28486 -6.12729 0.29282 1 341 -6.08218 0.24857 -6.09501 0.26375 1 342 -5.98833 0.10326 -6.07270 0.23604 1 343 -5.97460 0.08478 -5.99538 0.11358 Gap: 0.059 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=343, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00037 0.03713 -0.34673 1 O -0.00007 0.01057 0.47620 2 O -0.56613 -0.00046 -0.69522 3 O 0.56504 -0.00043 -0.69470 4 O -0.00153 -0.02991 -0.02642 5 O -0.00368 0.12909 0.39593 6 O 0.01333 -0.00114 -0.08651 7 O -0.01422 -0.00118 -0.08826 8 O 0.00832 -0.00775 -0.00195 9 O -0.00350 0.00942 -0.00775 10 O -0.01311 0.00486 0.03370 11 O 0.00406 0.00520 0.03889 12 O 0.02205 0.01237 -0.02075 13 O 0.00335 0.00025 -0.01837 14 O -0.00038 -0.03960 -0.35171 15 O -0.00006 0.00015 0.48526 16 O -0.46739 -0.02846 -0.67585 17 O 0.46762 -0.02863 -0.67601 18 O -0.00101 0.03742 -0.01578 19 O -0.00371 -0.14317 0.39799 20 O -0.00888 -0.01147 -0.06524 21 O 0.00888 -0.01004 -0.06536 22 O 0.01070 -0.00078 -0.00715 23 O -0.00505 -0.00710 -0.00641 24 O 0.01883 0.01112 0.02895 25 O -0.01824 0.01113 0.03728 26 O 0.01985 -0.01136 -0.01388 27 O -0.03263 -0.03707 -0.00819 28 O 0.02583 -0.04484 0.01398 29 O -0.00055 0.00038 -0.34539 30 O -0.00010 -0.00974 0.43394 31 O -0.44910 0.02869 -0.67586 32 O 0.44936 0.02887 -0.67602 33 O -0.00092 -0.00183 0.02597 34 O -0.00481 -0.00135 0.57524 35 O -0.00757 0.01074 -0.06560 36 O 0.00756 0.00940 -0.06581 37 O 0.00991 -0.00189 0.02773 38 O 0.00514 -0.00397 -0.07798 39 O 0.01784 -0.00928 0.03240 40 O -0.01798 -0.00976 0.04120 41 O -0.03632 -0.00456 0.03640 42 O -0.03886 0.02205 0.01002 43 O 0.02715 0.04699 0.01162 44 O -0.00003 0.11646 1.38362 45 O 0.00002 -0.09862 1.36613 46 O 0.00000 -0.01662 1.46234 47 Ru 0.00013 -0.03153 1.70090 48 Ru 0.00047 -0.00979 -2.54924 49 Ru 0.00026 -0.03598 0.33899 50 Ru 0.00169 0.00117 -0.36790 51 Ru -0.00420 -0.02838 -0.01520 52 Ru 0.00156 -0.00684 -0.07037 53 Ru -0.01715 0.03480 0.01800 54 Ru -0.01459 0.00151 0.02097 55 Ru 0.00011 0.02693 1.70815 56 Ru -0.00008 0.00601 -2.34195 57 Ru 0.00027 0.03461 0.33881 58 Ru 0.00131 0.17065 -0.30251 59 Ru -0.00479 0.03584 -0.00734 60 Ru 0.00168 0.03935 -0.01117 61 Ru -0.00952 -0.03695 0.02264 62 Ru -0.00037 0.00449 1.69573 63 Ru -0.00011 -0.00020 -2.32619 64 Ru 0.00098 -0.00263 0.34340 65 Ru 0.00126 -0.16836 -0.30282 66 Ru 0.00009 0.00073 -0.06960 67 Ru 0.00232 -0.03562 -0.00813 68 O -0.00304 -0.03312 0.06981 69 O -0.01019 0.04404 0.07267 70 O 0.04453 0.00171 -0.02173 71 Ni 0.03146 0.01520 0.01486 72 Ni 0.03221 -0.00811 0.01870 73 Ni -0.01940 -0.00322 0.09338 74 H -0.01686 -0.00678 0.00824 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197267 0.001063 20.161344 ( 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 -0.000044 0.031276 23.346528 ( 0.0000, 0.0000, 0.0000) 9 O 3.194195 0.000880 22.714652 ( 0.0000, 0.0000, 0.0000) 10 O 1.249614 1.551962 21.410804 ( 0.0000, 0.0000, 0.0000) 11 O 5.141580 1.551819 21.410870 ( 0.0000, 0.0000, 0.0000) 12 O -0.001666 0.090276 25.826592 ( 0.0000, 0.0000, 0.0000) 13 O 4.412081 1.554078 24.660878 ( 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 3.197239 3.105713 20.161190 ( 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 -0.000516 3.077043 23.346359 ( 0.0000, 0.0000, 0.0000) 23 O 3.194158 3.106023 22.711541 ( 0.0000, 0.0000, 0.0000) 24 O 1.238687 4.653527 21.412780 ( 0.0000, 0.0000, 0.0000) 25 O 5.153740 4.652997 21.413045 ( 0.0000, 0.0000, 0.0000) 26 O -0.001054 3.017752 25.825768 ( 0.0000, 0.0000, 0.0000) 27 O 4.405915 4.659408 24.641351 ( 0.0000, 0.0000, 0.0000) 28 O 1.993487 4.676596 24.663599 ( 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 3.197321 6.217232 20.161257 ( 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 -0.005210 6.215929 23.337100 ( 0.0000, 0.0000, 0.0000) 38 O 3.195822 6.217131 22.541852 ( 0.0000, 0.0000, 0.0000) 39 O 1.238568 7.779255 21.412955 ( 0.0000, 0.0000, 0.0000) 40 O 5.153971 7.779871 21.413443 ( 0.0000, 0.0000, 0.0000) 41 O -0.071234 6.213441 25.843894 ( 0.0000, 0.0000, 0.0000) 42 O 4.405061 7.772564 24.646993 ( 0.0000, 0.0000, 0.0000) 43 O 1.993603 7.752436 24.667799 ( 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 -0.001675 -0.004711 21.437112 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194850 1.553110 21.466279 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200974 -0.077325 24.922965 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002490 1.553551 24.723326 ( 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 -0.001773 3.110797 21.436456 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196254 4.629835 21.432865 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201231 3.182489 24.922672 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000844 6.216130 21.479092 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196312 7.803884 21.433565 ( 0.0000, 0.0000, 0.0000) 68 O 3.191397 3.061968 26.597941 ( 0.0000, 0.0000, 0.0000) 69 O 3.191889 0.048930 26.597953 ( 0.0000, 0.0000, 0.0000) 70 O 1.984274 1.553938 24.657061 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.004227 7.813325 24.598376 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004515 4.617631 24.597047 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.212476 6.215781 24.460592 ( 0.0000, 0.0000, 1.1000) 74 H 0.713378 6.214625 26.424621 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:46:37 -3.75 +inf -524.327927 3 1 -0.1181 iter: 2 15:47:31 -3.36 -2.62 -525.035053 3 1 -0.7266 iter: 3 15:48:25 -3.51 -2.14 -524.223790 3 1 -0.2714 iter: 4 15:49:18 -4.39 -3.17 -524.212694 3 1 -0.3597 iter: 5 15:50:12 -4.68 -3.51 -524.211444 2 1 -0.4154 iter: 6 15:51:06 -5.14 -3.69 -524.213122 2 1 -0.4814 iter: 7 15:52:00 -5.46 -3.58 -524.211373 2 1 -0.4299 iter: 8 15:52:54 -5.65 -3.70 -524.210989 2 1 -0.4716 iter: 9 15:53:48 -5.94 -3.92 -524.211066 2 1 -0.4918 iter: 10 15:54:42 -5.60 -4.01 -524.211511 2 1 -0.5847 iter: 11 15:55:36 -5.72 -4.15 -524.211660 2 1 -0.6319 iter: 12 15:56:29 -6.34 -4.07 -524.211671 2 1 -0.6367 Converged after 12 iterations. Dipole moment: (-55.204550, -55.692621, -0.244501) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.588216) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.016597) 1 O ( 0.000000, 0.000000, -0.008888) 2 O ( 0.000000, 0.000000, -0.017703) 3 O ( 0.000000, 0.000000, -0.017705) 4 O ( 0.000000, 0.000000, -0.009323) 5 O ( 0.000000, 0.000000, 0.013094) 6 O ( 0.000000, 0.000000, -0.000274) 7 O ( 0.000000, 0.000000, -0.000246) 8 O ( 0.000000, 0.000000, -0.039839) 9 O ( 0.000000, 0.000000, -0.027443) 10 O ( 0.000000, 0.000000, -0.005524) 11 O ( 0.000000, 0.000000, -0.005034) 12 O ( 0.000000, 0.000000, 0.188901) 13 O ( 0.000000, 0.000000, 0.016509) 14 O ( 0.000000, 0.000000, -0.016010) 15 O ( 0.000000, 0.000000, -0.008665) 16 O ( 0.000000, 0.000000, -0.005720) 17 O ( 0.000000, 0.000000, -0.005680) 18 O ( 0.000000, 0.000000, -0.008950) 19 O ( 0.000000, 0.000000, 0.013102) 20 O ( 0.000000, 0.000000, 0.001716) 21 O ( 0.000000, 0.000000, 0.001921) 22 O ( 0.000000, 0.000000, -0.039412) 23 O ( 0.000000, 0.000000, -0.026670) 24 O ( 0.000000, 0.000000, -0.002465) 25 O ( 0.000000, 0.000000, -0.003039) 26 O ( 0.000000, 0.000000, 0.186221) 27 O ( 0.000000, 0.000000, 0.013004) 28 O ( 0.000000, 0.000000, 0.012147) 29 O ( 0.000000, 0.000000, -0.011633) 30 O ( 0.000000, 0.000000, -0.008835) 31 O ( 0.000000, 0.000000, -0.006289) 32 O ( 0.000000, 0.000000, -0.006252) 33 O ( 0.000000, 0.000000, -0.001186) 34 O ( 0.000000, 0.000000, 0.001955) 35 O ( 0.000000, 0.000000, 0.001709) 36 O ( 0.000000, 0.000000, 0.001914) 37 O ( 0.000000, 0.000000, -0.036224) 38 O ( 0.000000, 0.000000, 0.009551) 39 O ( 0.000000, 0.000000, -0.002590) 40 O ( 0.000000, 0.000000, -0.003177) 41 O ( 0.000000, 0.000000, -0.042943) 42 O ( 0.000000, 0.000000, 0.012360) 43 O ( 0.000000, 0.000000, 0.011336) 44 O ( 0.000000, 0.000000, 0.033891) 45 O ( 0.000000, 0.000000, 0.029692) 46 O ( 0.000000, 0.000000, -0.141146) 47 Ru ( 0.000000, 0.000000, -0.306749) 48 Ru ( 0.000000, 0.000000, 0.814232) 49 Ru ( 0.000000, 0.000000, 0.002025) 50 Ru ( 0.000000, 0.000000, 0.061253) 51 Ru ( 0.000000, 0.000000, -0.042632) 52 Ru ( 0.000000, 0.000000, -0.093502) 53 Ru ( 0.000000, 0.000000, 0.006397) 54 Ru ( 0.000000, 0.000000, 1.040362) 55 Ru ( 0.000000, 0.000000, -0.286417) 56 Ru ( 0.000000, 0.000000, -0.588966) 57 Ru ( 0.000000, 0.000000, 0.002507) 58 Ru ( 0.000000, 0.000000, 0.021509) 59 Ru ( 0.000000, 0.000000, -0.048289) 60 Ru ( 0.000000, 0.000000, -0.248203) 61 Ru ( 0.000000, 0.000000, 0.006391) 62 Ru ( 0.000000, 0.000000, 0.158851) 63 Ru ( 0.000000, 0.000000, -0.560222) 64 Ru ( 0.000000, 0.000000, 0.088211) 65 Ru ( 0.000000, 0.000000, 0.021883) 66 Ru ( 0.000000, 0.000000, 0.062626) 67 Ru ( 0.000000, 0.000000, -0.257992) 68 O ( 0.000000, 0.000000, -0.005596) 69 O ( 0.000000, 0.000000, -0.004697) 70 O ( 0.000000, 0.000000, 0.018460) 71 Ni ( 0.000000, 0.000000, -0.662962) 72 Ni ( 0.000000, 0.000000, -0.632469) 73 Ni ( 0.000000, 0.000000, 0.755763) 74 H ( 0.000000, 0.000000, -0.000056) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +397.631212 Potential: -553.014699 External: +0.000000 XC: -393.136471 Entropy (-ST): -0.372791 Local: +24.494683 -------------------------- Free energy: -524.398066 Extrapolated: -524.211671 Dipole-layer corrected work functions: 5.660419, 6.402213 eV Spin contamination: 4.314822 electrons Fermi level: -6.03132 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.11890 0.28406 -6.15266 0.30628 0 341 -6.05704 0.20863 -6.10019 0.26619 0 342 -5.97236 0.07840 -6.05942 0.21231 0 343 -5.96041 0.06498 -5.97447 0.08097 1 340 -6.11992 0.28491 -6.12988 0.29258 1 341 -6.08480 0.24817 -6.09810 0.26392 1 342 -5.99152 0.10364 -6.07605 0.23662 1 343 -5.97734 0.08453 -5.99868 0.11412 Gap: 0.058 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=343, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00049 0.03629 -0.34594 1 O -0.00000 0.00246 0.47316 2 O -0.57072 -0.00029 -0.70602 3 O 0.56959 -0.00025 -0.70547 4 O -0.00238 -0.02372 -0.02885 5 O -0.00389 0.13357 0.41637 6 O 0.01302 -0.00104 -0.08371 7 O -0.01404 -0.00105 -0.08517 8 O 0.01206 0.00626 -0.00599 9 O -0.00467 0.00400 0.00328 10 O -0.00091 0.00484 0.02206 11 O -0.01150 0.00556 0.02405 12 O 0.03178 -0.01386 -0.04697 13 O 0.02205 0.00128 -0.01348 14 O -0.00048 -0.03766 -0.34855 15 O -0.00001 -0.01393 0.48260 16 O -0.45532 -0.02760 -0.68487 17 O 0.45555 -0.02778 -0.68501 18 O -0.00191 0.03653 -0.01399 19 O -0.00379 -0.14751 0.41633 20 O -0.00568 -0.01076 -0.06557 21 O 0.00560 -0.00926 -0.06554 22 O 0.01588 -0.02160 -0.01472 23 O -0.00801 -0.00068 0.00539 24 O 0.01993 0.00579 0.02997 25 O -0.02056 0.00571 0.04126 26 O 0.03077 0.01582 -0.03875 27 O -0.03376 -0.05233 -0.01195 28 O 0.00576 -0.05819 0.02432 29 O -0.00055 -0.00071 -0.33716 30 O -0.00004 0.01154 0.44390 31 O -0.44785 0.02773 -0.68392 32 O 0.44811 0.02790 -0.68406 33 O -0.00109 -0.00379 0.01455 34 O -0.00452 -0.00076 0.59145 35 O -0.00648 0.01006 -0.06939 36 O 0.00638 0.00863 -0.06939 37 O 0.00690 -0.00194 0.04149 38 O 0.00850 -0.00624 -0.10294 39 O 0.02071 -0.00474 0.03282 40 O -0.02276 -0.00511 0.04418 41 O -0.05219 -0.01394 0.08500 42 O -0.04441 0.03059 0.01114 43 O 0.01191 0.06747 0.02271 44 O 0.00004 0.10538 1.36555 45 O 0.00006 -0.10967 1.37358 46 O -0.00002 0.00607 1.45654 47 Ru 0.00011 -0.02949 1.68182 48 Ru 0.00047 -0.00398 -2.55147 49 Ru -0.00006 -0.03233 0.33964 50 Ru 0.00228 0.00180 -0.35334 51 Ru 0.00159 -0.01873 -0.01116 52 Ru -0.00358 -0.00336 -0.05472 53 Ru -0.01377 0.02791 0.03130 54 Ru -0.00139 0.00170 -0.00400 55 Ru 0.00009 0.03185 1.68763 56 Ru -0.00007 0.00783 -2.34289 57 Ru -0.00004 0.02607 0.34276 58 Ru 0.00172 0.17381 -0.30289 59 Ru 0.00189 0.02446 -0.00689 60 Ru 0.00014 -0.01774 0.00384 61 Ru -0.01288 -0.03306 0.03214 62 Ru -0.00042 -0.00189 1.67837 63 Ru -0.00011 -0.00420 -2.33592 64 Ru 0.00064 0.00191 0.33726 65 Ru 0.00167 -0.17186 -0.30115 66 Ru -0.00217 -0.00020 -0.02248 67 Ru 0.00071 0.02067 0.00466 68 O -0.00937 -0.03705 0.07632 69 O -0.01604 0.04938 0.07671 70 O 0.05201 0.00360 -0.01972 71 Ni 0.02090 0.02490 0.01790 72 Ni 0.02239 -0.02006 0.01989 73 Ni -0.01546 -0.00151 0.08050 74 H -0.02282 -0.00750 0.01323 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197123 -0.001823 20.158626 ( 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 0.001141 0.032787 23.345338 ( 0.0000, 0.0000, 0.0000) 9 O 3.193736 0.002417 22.712647 ( 0.0000, 0.0000, 0.0000) 10 O 1.247892 1.552517 21.413681 ( 0.0000, 0.0000, 0.0000) 11 O 5.142192 1.552388 21.414462 ( 0.0000, 0.0000, 0.0000) 12 O 0.001095 0.092729 25.824589 ( 0.0000, 0.0000, 0.0000) 13 O 4.412228 1.554082 24.658855 ( 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 3.197159 3.109442 20.159833 ( 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 0.000790 3.075135 23.344733 ( 0.0000, 0.0000, 0.0000) 23 O 3.193576 3.104726 22.709550 ( 0.0000, 0.0000, 0.0000) 24 O 1.240562 4.655097 21.416313 ( 0.0000, 0.0000, 0.0000) 25 O 5.151996 4.654576 21.417433 ( 0.0000, 0.0000, 0.0000) 26 O 0.001422 3.015414 25.824557 ( 0.0000, 0.0000, 0.0000) 27 O 4.403341 4.653647 24.640493 ( 0.0000, 0.0000, 0.0000) 28 O 1.997343 4.671049 24.666274 ( 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 3.197224 6.217002 20.163880 ( 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 -0.003969 6.215749 23.342331 ( 0.0000, 0.0000, 0.0000) 38 O 3.196309 6.216729 22.534407 ( 0.0000, 0.0000, 0.0000) 39 O 1.240296 7.777924 21.416887 ( 0.0000, 0.0000, 0.0000) 40 O 5.152299 7.778485 21.418319 ( 0.0000, 0.0000, 0.0000) 41 O -0.076099 6.213104 25.850124 ( 0.0000, 0.0000, 0.0000) 42 O 4.401888 7.776891 24.648026 ( 0.0000, 0.0000, 0.0000) 43 O 1.997439 7.757924 24.669975 ( 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 -0.002298 -0.007824 21.434985 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195044 1.552195 21.458712 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199322 -0.072889 24.925125 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000886 1.553637 24.724214 ( 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 -0.002490 3.114868 21.435257 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196463 4.635849 21.431372 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200626 3.177796 24.925504 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000744 6.216205 21.471908 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196580 7.798417 21.432523 ( 0.0000, 0.0000, 0.0000) 68 O 3.191052 3.057681 26.606136 ( 0.0000, 0.0000, 0.0000) 69 O 3.190631 0.054405 26.606523 ( 0.0000, 0.0000, 0.0000) 70 O 1.989252 1.554110 24.654120 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.007702 7.815536 24.601808 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.008069 4.616191 24.600968 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211214 6.215375 24.469298 ( 0.0000, 0.0000, 1.1000) 74 H 0.711944 6.213802 26.425510 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:58:57 -2.39 +inf -524.347056 4 1 -0.2695 iter: 2 15:59:50 -3.24 -2.62 -524.277554 3 1 -0.3165 iter: 3 16:00:44 -3.51 -2.77 -524.330117 3 1 +0.0507 iter: 4 16:01:38 -3.82 -2.57 -524.233327 3 1 -0.3853 iter: 5 16:02:32 -4.23 -2.94 -524.212390 3 1 -0.3985 iter: 6 16:03:26 -4.54 -3.20 -524.211843 2 1 -0.4773 iter: 7 16:04:19 -4.57 -3.26 -524.211589 3 1 -0.5156 iter: 8 16:05:13 -5.02 -3.19 -524.209607 2 1 -0.5617 iter: 9 16:06:07 -5.22 -3.38 -524.208184 2 1 -0.5834 iter: 10 16:07:01 -5.19 -3.46 -524.207868 2 1 -0.6283 iter: 11 16:07:54 -5.22 -3.53 -524.207595 2 1 -0.6712 iter: 12 16:08:48 -5.35 -3.55 -524.208969 2 1 -0.7340 iter: 13 16:09:42 -6.01 -3.48 -524.207976 2 1 -0.6845 iter: 14 16:10:36 -5.95 -3.58 -524.207786 2 1 -0.6435 iter: 15 16:11:29 -5.50 -3.62 -524.207732 2 1 -0.6398 iter: 16 16:12:23 -5.71 -3.77 -524.207475 2 1 -0.6588 iter: 17 16:13:17 -5.97 -3.80 -524.207996 2 1 -0.6562 iter: 18 16:14:11 -6.15 -3.82 -524.207479 2 1 -0.6607 iter: 19 16:15:04 -5.85 -3.81 -524.207766 2 1 -0.6710 iter: 20 16:15:58 -5.85 -4.05 -524.207648 2 1 -0.6720 iter: 21 16:16:52 -6.05 -4.07 -524.207821 2 1 -0.6838 Converged after 21 iterations. Dipole moment: (-55.489827, -56.220336, -0.249978) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.670053) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.017907) 1 O ( 0.000000, 0.000000, -0.009631) 2 O ( 0.000000, 0.000000, -0.018814) 3 O ( 0.000000, 0.000000, -0.018826) 4 O ( 0.000000, 0.000000, -0.008768) 5 O ( 0.000000, 0.000000, 0.013766) 6 O ( 0.000000, 0.000000, -0.000229) 7 O ( 0.000000, 0.000000, -0.000198) 8 O ( 0.000000, 0.000000, -0.040158) 9 O ( 0.000000, 0.000000, -0.028827) 10 O ( 0.000000, 0.000000, -0.005460) 11 O ( 0.000000, 0.000000, -0.005072) 12 O ( 0.000000, 0.000000, 0.190140) 13 O ( 0.000000, 0.000000, 0.016511) 14 O ( 0.000000, 0.000000, -0.017475) 15 O ( 0.000000, 0.000000, -0.009274) 16 O ( 0.000000, 0.000000, -0.006098) 17 O ( 0.000000, 0.000000, -0.006036) 18 O ( 0.000000, 0.000000, -0.008211) 19 O ( 0.000000, 0.000000, 0.013773) 20 O ( 0.000000, 0.000000, 0.001773) 21 O ( 0.000000, 0.000000, 0.001971) 22 O ( 0.000000, 0.000000, -0.039491) 23 O ( 0.000000, 0.000000, -0.028065) 24 O ( 0.000000, 0.000000, -0.002352) 25 O ( 0.000000, 0.000000, -0.002758) 26 O ( 0.000000, 0.000000, 0.187862) 27 O ( 0.000000, 0.000000, 0.013191) 28 O ( 0.000000, 0.000000, 0.012046) 29 O ( 0.000000, 0.000000, -0.011925) 30 O ( 0.000000, 0.000000, -0.009933) 31 O ( 0.000000, 0.000000, -0.006638) 32 O ( 0.000000, 0.000000, -0.006583) 33 O ( 0.000000, 0.000000, -0.001128) 34 O ( 0.000000, 0.000000, 0.002750) 35 O ( 0.000000, 0.000000, 0.001689) 36 O ( 0.000000, 0.000000, 0.001888) 37 O ( 0.000000, 0.000000, -0.039827) 38 O ( 0.000000, 0.000000, 0.007881) 39 O ( 0.000000, 0.000000, -0.002512) 40 O ( 0.000000, 0.000000, -0.002959) 41 O ( 0.000000, 0.000000, -0.043526) 42 O ( 0.000000, 0.000000, 0.012498) 43 O ( 0.000000, 0.000000, 0.011099) 44 O ( 0.000000, 0.000000, 0.034707) 45 O ( 0.000000, 0.000000, 0.025241) 46 O ( 0.000000, 0.000000, -0.143767) 47 Ru ( 0.000000, 0.000000, -0.322585) 48 Ru ( 0.000000, 0.000000, 0.808785) 49 Ru ( 0.000000, 0.000000, 0.002367) 50 Ru ( 0.000000, 0.000000, 0.061433) 51 Ru ( 0.000000, 0.000000, -0.040759) 52 Ru ( 0.000000, 0.000000, -0.102424) 53 Ru ( 0.000000, 0.000000, 0.007502) 54 Ru ( 0.000000, 0.000000, 1.039791) 55 Ru ( 0.000000, 0.000000, -0.299086) 56 Ru ( 0.000000, 0.000000, -0.613376) 57 Ru ( 0.000000, 0.000000, 0.005012) 58 Ru ( 0.000000, 0.000000, 0.023423) 59 Ru ( 0.000000, 0.000000, -0.047584) 60 Ru ( 0.000000, 0.000000, -0.248613) 61 Ru ( 0.000000, 0.000000, 0.007090) 62 Ru ( 0.000000, 0.000000, 0.160065) 63 Ru ( 0.000000, 0.000000, -0.553713) 64 Ru ( 0.000000, 0.000000, 0.089337) 65 Ru ( 0.000000, 0.000000, 0.023578) 66 Ru ( 0.000000, 0.000000, 0.054418) 67 Ru ( 0.000000, 0.000000, -0.258925) 68 O ( 0.000000, 0.000000, -0.006632) 69 O ( 0.000000, 0.000000, -0.005465) 70 O ( 0.000000, 0.000000, 0.017526) 71 Ni ( 0.000000, 0.000000, -0.666490) 72 Ni ( 0.000000, 0.000000, -0.632982) 73 Ni ( 0.000000, 0.000000, 0.763740) 74 H ( 0.000000, 0.000000, -0.000012) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +396.929205 Potential: -552.463486 External: +0.000000 XC: -393.008720 Entropy (-ST): -0.371852 Local: +24.521106 -------------------------- Free energy: -524.393747 Extrapolated: -524.207821 Dipole-layer corrected work functions: 5.659018, 6.417431 eV Spin contamination: 4.324211 electrons Fermi level: -6.03822 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.12347 0.28206 -6.15991 0.30645 0 341 -6.06505 0.21033 -6.11120 0.27049 0 342 -5.97636 0.07497 -6.06455 0.20956 0 343 -5.96486 0.06245 -5.98153 0.08115 1 340 -6.12406 0.28257 -6.13635 0.29227 1 341 -6.09194 0.24847 -6.10655 0.26561 1 342 -5.99726 0.10197 -6.08545 0.24000 1 343 -5.98196 0.08167 -6.00839 0.11837 Gap: 0.056 eV Transition (v -> c): (s=1, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=343, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00039 0.03806 -0.33934 1 O 0.00011 0.01673 0.46349 2 O -0.56445 0.00224 -0.70498 3 O 0.56327 0.00228 -0.70432 4 O 0.00334 -0.01253 0.01431 5 O -0.00924 0.11979 0.41402 6 O 0.00863 0.00061 -0.08032 7 O -0.00972 0.00065 -0.08320 8 O -0.00296 -0.06350 0.00433 9 O -0.00103 -0.05023 -0.03752 10 O -0.00313 0.00236 -0.05756 11 O 0.00902 0.00252 -0.05511 12 O 0.02189 -0.03655 0.04821 13 O 0.03165 -0.00002 0.02992 14 O -0.00041 -0.03830 -0.34536 15 O 0.00012 -0.02770 0.47947 16 O -0.47103 -0.02996 -0.68326 17 O 0.47131 -0.03023 -0.68338 18 O 0.00206 0.00149 -0.00511 19 O -0.00939 -0.13048 0.41737 20 O -0.00463 -0.00803 -0.05990 21 O 0.00501 -0.00634 -0.06132 22 O 0.00216 0.06125 0.02151 23 O -0.00453 0.03809 -0.06037 24 O -0.01803 0.00162 -0.04235 25 O 0.01287 0.00381 -0.04343 26 O 0.01952 0.04057 0.04125 27 O 0.02183 0.02159 -0.00771 28 O -0.05654 0.03515 -0.00037 29 O -0.00106 -0.00066 -0.33659 30 O 0.00032 0.01009 0.44959 31 O -0.45004 0.02740 -0.68429 32 O 0.45034 0.02762 -0.68439 33 O 0.00205 0.00417 -0.12551 34 O -0.00649 0.00082 0.58352 35 O -0.00442 0.00642 -0.06064 36 O 0.00469 0.00478 -0.06221 37 O 0.01661 0.00154 -0.09496 38 O -0.00292 0.00875 0.18337 39 O -0.01154 0.00107 -0.04549 40 O 0.00962 0.00026 -0.04889 41 O 0.01202 0.00157 -0.00890 42 O 0.01214 -0.03302 0.01011 43 O -0.05694 -0.01029 0.00536 44 O -0.00000 0.12115 1.37739 45 O 0.00003 -0.11160 1.37883 46 O -0.00015 -0.00498 1.46581 47 Ru 0.00000 -0.03449 1.68407 48 Ru 0.00042 -0.01482 -2.54100 49 Ru -0.00027 -0.03845 0.30825 50 Ru 0.00406 0.00356 -0.36644 51 Ru 0.02057 0.08501 0.08420 52 Ru -0.02673 0.02829 0.10662 53 Ru 0.06696 0.00890 0.31912 54 Ru 0.06719 0.00708 -0.13470 55 Ru -0.00002 0.03757 1.69119 56 Ru -0.00010 -0.00580 -2.34567 57 Ru -0.00020 0.03529 0.32797 58 Ru 0.00232 0.16110 -0.31931 59 Ru 0.02430 -0.09656 0.06047 60 Ru -0.00494 -0.30261 0.04091 61 Ru 0.04629 -0.01859 0.27014 62 Ru -0.00045 -0.00260 1.68507 63 Ru -0.00011 0.01786 -2.32325 64 Ru -0.00018 -0.00153 0.33560 65 Ru 0.00217 -0.16249 -0.31739 66 Ru 0.00212 0.00333 0.32431 67 Ru -0.00625 0.28993 0.02430 68 O 0.00419 -0.03164 -0.20017 69 O -0.00132 0.03754 -0.25182 70 O -0.10210 0.00260 0.00623 71 Ni -0.04021 -0.02819 -0.02497 72 Ni -0.03493 0.01082 -0.03308 73 Ni 0.02192 -0.00121 -0.05449 74 H -0.01152 -0.00690 0.04141 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197158 -0.000238 20.159918 ( 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 0.000934 0.032328 23.346057 ( 0.0000, 0.0000, 0.0000) 9 O 3.193855 0.001252 22.713277 ( 0.0000, 0.0000, 0.0000) 10 O 1.249251 1.552302 21.410881 ( 0.0000, 0.0000, 0.0000) 11 O 5.141138 1.552169 21.411279 ( 0.0000, 0.0000, 0.0000) 12 O 0.000590 0.090551 25.824525 ( 0.0000, 0.0000, 0.0000) 13 O 4.413001 1.554126 24.659990 ( 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 3.197158 3.107611 20.160500 ( 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 0.000617 3.075764 23.345673 ( 0.0000, 0.0000, 0.0000) 23 O 3.193648 3.105771 22.710120 ( 0.0000, 0.0000, 0.0000) 24 O 1.239593 4.654095 21.414747 ( 0.0000, 0.0000, 0.0000) 25 O 5.152834 4.653591 21.415651 ( 0.0000, 0.0000, 0.0000) 26 O 0.001097 3.017592 25.824168 ( 0.0000, 0.0000, 0.0000) 27 O 4.405003 4.655079 24.640659 ( 0.0000, 0.0000, 0.0000) 28 O 1.994272 4.672535 24.665895 ( 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 3.197257 6.217078 20.161773 ( 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 -0.004500 6.215814 23.340845 ( 0.0000, 0.0000, 0.0000) 38 O 3.196273 6.216863 22.538291 ( 0.0000, 0.0000, 0.0000) 39 O 1.239494 7.778789 21.415099 ( 0.0000, 0.0000, 0.0000) 40 O 5.152987 7.779366 21.416257 ( 0.0000, 0.0000, 0.0000) 41 O -0.074110 6.212789 25.848925 ( 0.0000, 0.0000, 0.0000) 42 O 4.403498 7.775806 24.647685 ( 0.0000, 0.0000, 0.0000) 43 O 1.994601 7.756757 24.669778 ( 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 -0.001645 -0.005554 21.436848 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194549 1.552942 21.463153 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200549 -0.075056 24.926834 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002678 1.553663 24.721368 ( 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 -0.001740 3.112051 21.436418 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196256 4.629070 21.432980 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201003 3.179839 24.926508 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000875 6.216134 21.479472 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196336 7.804835 21.433755 ( 0.0000, 0.0000, 0.0000) 68 O 3.190882 3.059045 26.602355 ( 0.0000, 0.0000, 0.0000) 69 O 3.190836 0.052639 26.602206 ( 0.0000, 0.0000, 0.0000) 70 O 1.987016 1.554139 24.655270 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.005269 7.815430 24.600582 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.005666 4.615743 24.599417 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.212461 6.215624 24.463359 ( 0.0000, 0.0000, 1.1000) 74 H 0.712434 6.214059 26.425791 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:19:19 -2.69 +inf -524.288210 3 1 -0.4068 iter: 2 16:20:14 -3.23 -2.76 -524.564137 3 1 -0.7925 iter: 3 16:21:08 -3.68 -2.36 -524.235908 3 1 -0.4926 iter: 4 16:22:02 -4.16 -3.01 -524.220197 3 1 -0.5288 iter: 5 16:22:56 -4.45 -3.16 -524.215893 3 1 -0.5804 iter: 6 16:23:50 -4.94 -3.34 -524.216698 2 1 -0.5347 iter: 7 16:24:43 -5.00 -3.25 -524.217569 2 1 -0.6278 iter: 8 16:25:37 -5.20 -3.32 -524.213865 2 1 -0.5924 iter: 9 16:26:31 -5.53 -3.55 -524.213638 2 1 -0.5949 iter: 10 16:27:25 -5.68 -3.60 -524.213923 2 1 -0.6180 iter: 11 16:28:19 -5.71 -3.66 -524.213194 2 1 -0.5829 iter: 12 16:29:13 -5.93 -3.65 -524.212917 2 1 -0.5748 iter: 13 16:30:07 -5.86 -3.68 -524.213095 2 1 -0.6032 iter: 14 16:31:01 -5.53 -3.83 -524.212716 2 1 -0.5861 iter: 15 16:31:55 -5.64 -3.90 -524.213313 2 1 -0.6159 iter: 16 16:32:48 -6.12 -3.86 -524.212951 2 1 -0.6066 iter: 17 16:33:42 -5.83 -3.98 -524.212300 2 1 -0.5970 iter: 18 16:34:36 -6.03 -4.05 -524.212219 2 1 -0.6123 Converged after 18 iterations. Dipole moment: (-55.505381, -56.011524, -0.243760) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.579964) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.016425) 1 O ( 0.000000, 0.000000, -0.009979) 2 O ( 0.000000, 0.000000, -0.016955) 3 O ( 0.000000, 0.000000, -0.016956) 4 O ( 0.000000, 0.000000, -0.009272) 5 O ( 0.000000, 0.000000, 0.013247) 6 O ( 0.000000, 0.000000, -0.000039) 7 O ( 0.000000, 0.000000, -0.000018) 8 O ( 0.000000, 0.000000, -0.040065) 9 O ( 0.000000, 0.000000, -0.028530) 10 O ( 0.000000, 0.000000, -0.005520) 11 O ( 0.000000, 0.000000, -0.005077) 12 O ( 0.000000, 0.000000, 0.189981) 13 O ( 0.000000, 0.000000, 0.016420) 14 O ( 0.000000, 0.000000, -0.015977) 15 O ( 0.000000, 0.000000, -0.008281) 16 O ( 0.000000, 0.000000, -0.005123) 17 O ( 0.000000, 0.000000, -0.005074) 18 O ( 0.000000, 0.000000, -0.009520) 19 O ( 0.000000, 0.000000, 0.013063) 20 O ( 0.000000, 0.000000, 0.001992) 21 O ( 0.000000, 0.000000, 0.002182) 22 O ( 0.000000, 0.000000, -0.039317) 23 O ( 0.000000, 0.000000, -0.027132) 24 O ( 0.000000, 0.000000, -0.002510) 25 O ( 0.000000, 0.000000, -0.002996) 26 O ( 0.000000, 0.000000, 0.187269) 27 O ( 0.000000, 0.000000, 0.013553) 28 O ( 0.000000, 0.000000, 0.012504) 29 O ( 0.000000, 0.000000, -0.011931) 30 O ( 0.000000, 0.000000, -0.008179) 31 O ( 0.000000, 0.000000, -0.006529) 32 O ( 0.000000, 0.000000, -0.006490) 33 O ( 0.000000, 0.000000, -0.000941) 34 O ( 0.000000, 0.000000, 0.002209) 35 O ( 0.000000, 0.000000, 0.001700) 36 O ( 0.000000, 0.000000, 0.001892) 37 O ( 0.000000, 0.000000, -0.038024) 38 O ( 0.000000, 0.000000, 0.008596) 39 O ( 0.000000, 0.000000, -0.002607) 40 O ( 0.000000, 0.000000, -0.003123) 41 O ( 0.000000, 0.000000, -0.043165) 42 O ( 0.000000, 0.000000, 0.012717) 43 O ( 0.000000, 0.000000, 0.011465) 44 O ( 0.000000, 0.000000, 0.044880) 45 O ( 0.000000, 0.000000, 0.014618) 46 O ( 0.000000, 0.000000, -0.138835) 47 Ru ( 0.000000, 0.000000, -0.317196) 48 Ru ( 0.000000, 0.000000, 0.764444) 49 Ru ( 0.000000, 0.000000, 0.001905) 50 Ru ( 0.000000, 0.000000, 0.058819) 51 Ru ( 0.000000, 0.000000, -0.041567) 52 Ru ( 0.000000, 0.000000, -0.095623) 53 Ru ( 0.000000, 0.000000, 0.004857) 54 Ru ( 0.000000, 0.000000, 1.035057) 55 Ru ( 0.000000, 0.000000, -0.254668) 56 Ru ( 0.000000, 0.000000, -0.663997) 57 Ru ( 0.000000, 0.000000, 0.011001) 58 Ru ( 0.000000, 0.000000, 0.022042) 59 Ru ( 0.000000, 0.000000, -0.051569) 60 Ru ( 0.000000, 0.000000, -0.254780) 61 Ru ( 0.000000, 0.000000, 0.005014) 62 Ru ( 0.000000, 0.000000, 0.147798) 63 Ru ( 0.000000, 0.000000, -0.444614) 64 Ru ( 0.000000, 0.000000, 0.093043) 65 Ru ( 0.000000, 0.000000, 0.023079) 66 Ru ( 0.000000, 0.000000, 0.054761) 67 Ru ( 0.000000, 0.000000, -0.265495) 68 O ( 0.000000, 0.000000, -0.007220) 69 O ( 0.000000, 0.000000, -0.006105) 70 O ( 0.000000, 0.000000, 0.017930) 71 Ni ( 0.000000, 0.000000, -0.657808) 72 Ni ( 0.000000, 0.000000, -0.618019) 73 Ni ( 0.000000, 0.000000, 0.770479) 74 H ( 0.000000, 0.000000, -0.000045) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +397.665650 Potential: -553.097306 External: +0.000000 XC: -393.100222 Entropy (-ST): -0.372754 Local: +24.506036 -------------------------- Free energy: -524.398596 Extrapolated: -524.212219 Dipole-layer corrected work functions: 5.662300, 6.401845 eV Spin contamination: 4.262714 electrons Fermi level: -6.03207 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.11722 0.28197 -6.15109 0.30511 0 341 -6.06339 0.21722 -6.10163 0.26693 0 342 -5.97329 0.07862 -6.05999 0.21203 0 343 -5.96101 0.06482 -5.97377 0.07919 1 340 -6.12015 0.28447 -6.12976 0.29195 1 341 -6.09050 0.25430 -6.09940 0.26452 1 342 -5.99089 0.10166 -6.07484 0.23389 1 343 -5.97666 0.08274 -5.99894 0.11338 Gap: 0.061 eV Transition (v -> c): (s=1, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=343, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00022 0.03944 -0.34330 1 O -0.00008 0.00282 0.44342 2 O -0.56354 0.00061 -0.70521 3 O 0.56246 0.00065 -0.70463 4 O -0.00001 -0.01295 0.02151 5 O -0.00498 0.12722 0.40082 6 O 0.00891 -0.00065 -0.08338 7 O -0.01024 -0.00064 -0.08504 8 O -0.00390 -0.02849 -0.01107 9 O -0.00231 0.00018 0.00738 10 O -0.00338 0.00216 0.01184 11 O 0.01086 0.00319 0.01178 12 O 0.01638 -0.00786 0.01800 13 O 0.00053 -0.00171 -0.00384 14 O -0.00025 -0.03742 -0.35362 15 O -0.00002 -0.02084 0.51762 16 O -0.49190 -0.03010 -0.68396 17 O 0.49217 -0.03031 -0.68411 18 O -0.00049 0.00112 -0.00301 19 O -0.00512 -0.14123 0.40150 20 O -0.00403 -0.01022 -0.06906 21 O 0.00396 -0.00878 -0.06935 22 O -0.00100 0.02579 -0.00104 23 O -0.00463 -0.00435 0.00555 24 O -0.00029 0.00179 -0.00629 25 O 0.00020 0.00411 -0.00500 26 O 0.01355 0.01322 0.01530 27 O -0.02121 0.02113 -0.00801 28 O -0.00879 0.02289 -0.00659 29 O -0.00063 -0.00339 -0.34415 30 O 0.00009 0.01688 0.44561 31 O -0.43875 0.02909 -0.68233 32 O 0.43904 0.02926 -0.68246 33 O -0.00036 0.00671 -0.03721 34 O -0.00550 0.00106 0.58074 35 O -0.00684 0.00973 -0.07530 36 O 0.00669 0.00835 -0.07564 37 O 0.00881 -0.00210 -0.03712 38 O -0.00260 0.00597 0.02673 39 O -0.00085 -0.00074 -0.00639 40 O 0.00259 -0.00208 -0.00727 41 O -0.01003 -0.00507 -0.03314 42 O -0.02876 -0.03404 0.01212 43 O 0.00073 -0.00505 -0.00321 44 O 0.00000 0.13461 1.40341 45 O -0.00002 -0.07291 1.38127 46 O -0.00006 -0.06035 1.47887 47 Ru 0.00008 -0.02437 1.68883 48 Ru 0.00036 0.00689 -2.52699 49 Ru -0.00030 -0.03121 0.30906 50 Ru 0.00248 0.00056 -0.37163 51 Ru -0.00727 0.00246 -0.00640 52 Ru 0.00153 0.00558 -0.00295 53 Ru 0.00177 0.05398 0.06973 54 Ru 0.00690 0.00234 -0.03252 55 Ru 0.00004 0.02493 1.70550 56 Ru -0.00009 -0.02187 -2.40513 57 Ru -0.00025 0.03459 0.33304 58 Ru 0.00201 0.17076 -0.30834 59 Ru -0.00759 0.00085 -0.00486 60 Ru 0.00202 0.08387 -0.00659 61 Ru 0.00945 -0.05403 0.07222 62 Ru -0.00037 0.00033 1.68927 63 Ru -0.00019 0.01676 -2.25631 64 Ru -0.00016 -0.00806 0.33643 65 Ru 0.00196 -0.16878 -0.30559 66 Ru 0.00343 0.00240 -0.00505 67 Ru 0.00127 -0.08924 -0.00839 68 O -0.00244 -0.02403 0.00188 69 O -0.00637 0.03555 -0.00257 70 O -0.04163 0.00126 -0.01549 71 Ni 0.00665 -0.01359 0.00681 72 Ni 0.00890 0.00872 0.00525 73 Ni -0.01873 -0.00515 0.03962 74 H 0.00462 -0.00667 0.03908 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197152 -0.000735 20.160031 ( 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 0.001086 0.031213 23.346418 ( 0.0000, 0.0000, 0.0000) 9 O 3.193777 0.001362 22.712494 ( 0.0000, 0.0000, 0.0000) 10 O 1.248900 1.552407 21.410959 ( 0.0000, 0.0000, 0.0000) 11 O 5.141489 1.552277 21.411525 ( 0.0000, 0.0000, 0.0000) 12 O 0.001128 0.091015 25.824922 ( 0.0000, 0.0000, 0.0000) 13 O 4.412706 1.554094 24.659579 ( 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 3.197150 3.107935 20.160299 ( 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 0.000821 3.077039 23.346252 ( 0.0000, 0.0000, 0.0000) 23 O 3.193528 3.105593 22.709276 ( 0.0000, 0.0000, 0.0000) 24 O 1.239695 4.654279 21.415053 ( 0.0000, 0.0000, 0.0000) 25 O 5.152746 4.653818 21.416067 ( 0.0000, 0.0000, 0.0000) 26 O 0.001554 3.017206 25.824596 ( 0.0000, 0.0000, 0.0000) 27 O 4.404563 4.654749 24.640491 ( 0.0000, 0.0000, 0.0000) 28 O 1.994541 4.672063 24.666043 ( 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 3.197236 6.217191 20.161549 ( 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 -0.004084 6.215758 23.340560 ( 0.0000, 0.0000, 0.0000) 38 O 3.196297 6.216942 22.539032 ( 0.0000, 0.0000, 0.0000) 39 O 1.239562 7.778655 21.415448 ( 0.0000, 0.0000, 0.0000) 40 O 5.152965 7.779201 21.416701 ( 0.0000, 0.0000, 0.0000) 41 O -0.073607 6.212781 25.847834 ( 0.0000, 0.0000, 0.0000) 42 O 4.402877 7.775892 24.648003 ( 0.0000, 0.0000, 0.0000) 43 O 1.994945 7.757356 24.669878 ( 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 -0.001819 -0.005776 21.436956 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194572 1.552958 21.462271 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200424 -0.073776 24.928800 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002632 1.553723 24.720806 ( 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 -0.001932 3.112424 21.436635 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196298 4.630806 21.432697 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201145 3.178503 24.928531 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000795 6.216181 21.479010 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196374 7.803056 21.433494 ( 0.0000, 0.0000, 0.0000) 68 O 3.190883 3.058155 26.603306 ( 0.0000, 0.0000, 0.0000) 69 O 3.190655 0.053844 26.603060 ( 0.0000, 0.0000, 0.0000) 70 O 1.986811 1.554163 24.654558 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.005525 7.815188 24.601063 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.005969 4.615977 24.599944 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.212204 6.215485 24.464311 ( 0.0000, 0.0000, 1.1000) 74 H 0.711855 6.213846 26.426183 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:37:05 -3.62 +inf -524.289040 3 1 -0.2695 iter: 2 16:38:00 -3.47 -2.70 -524.766801 3 1 -0.8075 iter: 3 16:38:55 -3.69 -2.25 -524.222593 3 1 -0.5038 iter: 4 16:39:50 -4.25 -3.37 -524.218560 2 1 -0.4868 iter: 5 16:40:45 -4.52 -3.51 -524.216733 2 1 -0.5036 iter: 6 16:41:40 -4.87 -3.62 -524.216471 2 1 -0.5158 iter: 7 16:42:35 -5.16 -3.58 -524.220265 2 1 -0.6047 iter: 8 16:43:30 -5.58 -3.39 -524.216692 2 1 -0.5736 iter: 9 16:44:25 -5.64 -3.67 -524.215881 2 1 -0.5904 iter: 10 16:45:20 -5.58 -3.80 -524.215131 2 1 -0.6148 iter: 11 16:46:15 -5.69 -3.86 -524.216288 2 1 -0.6748 iter: 12 16:47:10 -6.08 -3.68 -524.215090 2 1 -0.6429 iter: 13 16:48:05 -6.51 -3.97 -524.215031 2 1 -0.6545 iter: 14 16:49:00 -6.34 -3.99 -524.214941 2 1 -0.6875 iter: 15 16:49:55 -6.42 -3.96 -524.215162 2 1 -0.6785 iter: 16 16:50:50 -5.82 -3.98 -524.214666 2 1 -0.7362 iter: 17 16:51:45 -5.77 -3.73 -524.214792 2 1 -0.6610 iter: 18 16:52:40 -6.26 -3.71 -524.214834 2 1 -0.6850 iter: 19 16:53:35 -6.77 -4.03 -524.214702 2 1 -0.6941 Converged after 19 iterations. Dipole moment: (-55.635873, -56.058145, -0.243675) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.670716) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.016746) 1 O ( 0.000000, 0.000000, -0.009342) 2 O ( 0.000000, 0.000000, -0.017291) 3 O ( 0.000000, 0.000000, -0.017286) 4 O ( 0.000000, 0.000000, -0.009526) 5 O ( 0.000000, 0.000000, 0.013435) 6 O ( 0.000000, 0.000000, -0.000232) 7 O ( 0.000000, 0.000000, -0.000208) 8 O ( 0.000000, 0.000000, -0.040269) 9 O ( 0.000000, 0.000000, -0.028713) 10 O ( 0.000000, 0.000000, -0.005615) 11 O ( 0.000000, 0.000000, -0.005141) 12 O ( 0.000000, 0.000000, 0.189853) 13 O ( 0.000000, 0.000000, 0.016280) 14 O ( 0.000000, 0.000000, -0.016213) 15 O ( 0.000000, 0.000000, -0.009237) 16 O ( 0.000000, 0.000000, -0.005322) 17 O ( 0.000000, 0.000000, -0.005273) 18 O ( 0.000000, 0.000000, -0.008889) 19 O ( 0.000000, 0.000000, 0.013443) 20 O ( 0.000000, 0.000000, 0.001802) 21 O ( 0.000000, 0.000000, 0.001993) 22 O ( 0.000000, 0.000000, -0.039568) 23 O ( 0.000000, 0.000000, -0.027874) 24 O ( 0.000000, 0.000000, -0.002481) 25 O ( 0.000000, 0.000000, -0.002941) 26 O ( 0.000000, 0.000000, 0.187164) 27 O ( 0.000000, 0.000000, 0.013416) 28 O ( 0.000000, 0.000000, 0.012285) 29 O ( 0.000000, 0.000000, -0.012022) 30 O ( 0.000000, 0.000000, -0.010639) 31 O ( 0.000000, 0.000000, -0.006022) 32 O ( 0.000000, 0.000000, -0.005976) 33 O ( 0.000000, 0.000000, -0.000490) 34 O ( 0.000000, 0.000000, 0.002419) 35 O ( 0.000000, 0.000000, 0.001847) 36 O ( 0.000000, 0.000000, 0.002041) 37 O ( 0.000000, 0.000000, -0.038134) 38 O ( 0.000000, 0.000000, 0.008063) 39 O ( 0.000000, 0.000000, -0.002619) 40 O ( 0.000000, 0.000000, -0.003118) 41 O ( 0.000000, 0.000000, -0.043204) 42 O ( 0.000000, 0.000000, 0.012581) 43 O ( 0.000000, 0.000000, 0.011238) 44 O ( 0.000000, 0.000000, 0.026884) 45 O ( 0.000000, 0.000000, 0.028707) 46 O ( 0.000000, 0.000000, -0.146939) 47 Ru ( 0.000000, 0.000000, -0.295287) 48 Ru ( 0.000000, 0.000000, 0.807449) 49 Ru ( 0.000000, 0.000000, 0.005015) 50 Ru ( 0.000000, 0.000000, 0.058415) 51 Ru ( 0.000000, 0.000000, -0.041292) 52 Ru ( 0.000000, 0.000000, -0.098513) 53 Ru ( 0.000000, 0.000000, 0.005336) 54 Ru ( 0.000000, 0.000000, 1.041611) 55 Ru ( 0.000000, 0.000000, -0.285993) 56 Ru ( 0.000000, 0.000000, -0.591535) 57 Ru ( 0.000000, 0.000000, 0.005821) 58 Ru ( 0.000000, 0.000000, 0.023215) 59 Ru ( 0.000000, 0.000000, -0.048457) 60 Ru ( 0.000000, 0.000000, -0.255275) 61 Ru ( 0.000000, 0.000000, 0.005172) 62 Ru ( 0.000000, 0.000000, 0.161035) 63 Ru ( 0.000000, 0.000000, -0.612261) 64 Ru ( 0.000000, 0.000000, 0.092885) 65 Ru ( 0.000000, 0.000000, 0.023082) 66 Ru ( 0.000000, 0.000000, 0.057135) 67 Ru ( 0.000000, 0.000000, -0.266200) 68 O ( 0.000000, 0.000000, -0.006874) 69 O ( 0.000000, 0.000000, -0.005709) 70 O ( 0.000000, 0.000000, 0.017826) 71 Ni ( 0.000000, 0.000000, -0.668758) 72 Ni ( 0.000000, 0.000000, -0.630938) 73 Ni ( 0.000000, 0.000000, 0.768765) 74 H ( 0.000000, 0.000000, -0.000034) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +397.517963 Potential: -552.904652 External: +0.000000 XC: -393.150448 Entropy (-ST): -0.372205 Local: +24.508538 -------------------------- Free energy: -524.400804 Extrapolated: -524.214702 Dipole-layer corrected work functions: 5.657449, 6.396737 eV Spin contamination: 4.327761 electrons Fermi level: -6.02709 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.11249 0.28219 -6.14832 0.30623 0 341 -6.05102 0.20581 -6.09750 0.26783 0 342 -5.96780 0.07800 -6.05709 0.21521 0 343 -5.95452 0.06326 -5.97246 0.08371 1 340 -6.11433 0.28376 -6.12692 0.29348 1 341 -6.07829 0.24525 -6.09581 0.26602 1 342 -5.98715 0.10343 -6.07277 0.23791 1 343 -5.97096 0.08184 -5.99580 0.11615 Gap: 0.055 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=343, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00044 0.03628 -0.34670 1 O 0.00003 0.01646 0.48423 2 O -0.56554 -0.00069 -0.70213 3 O 0.56446 -0.00065 -0.70156 4 O 0.00028 0.00202 -0.01440 5 O -0.00605 0.12565 0.40802 6 O 0.01113 -0.00060 -0.08322 7 O -0.01221 -0.00059 -0.08511 8 O -0.00199 -0.03583 -0.01150 9 O -0.00213 0.00665 -0.01698 10 O -0.01002 0.00250 0.01185 11 O 0.01317 0.00418 0.01545 12 O 0.02181 0.01005 0.02033 13 O -0.01091 0.00152 0.01285 14 O -0.00047 -0.03900 -0.34721 15 O 0.00005 -0.00681 0.46810 16 O -0.46711 -0.02600 -0.68088 17 O 0.46739 -0.02621 -0.68099 18 O -0.00021 0.00003 -0.01732 19 O -0.00612 -0.13752 0.40914 20 O -0.00659 -0.00956 -0.06912 21 O 0.00663 -0.00797 -0.06979 22 O 0.00273 0.02671 -0.00549 23 O -0.00588 -0.01116 -0.02917 24 O -0.00049 0.00713 -0.00235 25 O -0.00085 0.00361 0.00227 26 O 0.01860 -0.00430 0.02242 27 O -0.03682 0.01671 -0.00195 28 O 0.00403 0.02268 0.00516 29 O -0.00077 0.00134 -0.34103 30 O 0.00020 -0.01135 0.45728 31 O -0.45451 0.02640 -0.68761 32 O 0.45480 0.02661 -0.68769 33 O 0.00102 -0.00011 -0.01170 34 O -0.00558 0.00021 0.60218 35 O -0.00429 0.00873 -0.06532 36 O 0.00430 0.00719 -0.06604 37 O 0.01046 0.00161 -0.01959 38 O -0.00088 0.00354 0.00147 39 O 0.00039 -0.00615 -0.00128 40 O 0.00005 -0.00227 0.00130 41 O -0.01500 -0.00443 -0.02339 42 O -0.03868 -0.03418 0.02334 43 O 0.00437 0.00402 0.00882 44 O -0.00002 0.10226 1.38225 45 O 0.00004 -0.09913 1.38399 46 O -0.00009 0.00225 1.44963 47 Ru 0.00006 -0.02612 1.69444 48 Ru 0.00038 -0.04065 -2.52720 49 Ru -0.00022 -0.04034 0.32533 50 Ru 0.00316 0.00255 -0.36206 51 Ru 0.00421 0.00886 0.01093 52 Ru -0.00778 -0.00028 0.02887 53 Ru 0.00850 -0.01705 -0.00223 54 Ru 0.02016 -0.00026 -0.02618 55 Ru 0.00006 0.03196 1.70171 56 Ru -0.00017 0.01717 -2.32201 57 Ru -0.00017 0.03886 0.32879 58 Ru 0.00211 0.17105 -0.30620 59 Ru 0.00562 -0.01005 0.00458 60 Ru -0.00126 -0.06674 0.01734 61 Ru 0.00390 0.00959 0.00166 62 Ru -0.00042 -0.00578 1.69295 63 Ru -0.00012 0.01405 -2.35055 64 Ru -0.00010 -0.00253 0.34328 65 Ru 0.00199 -0.17095 -0.30306 66 Ru -0.00133 0.00079 0.06668 67 Ru -0.00168 0.07269 0.01237 68 O -0.00077 -0.03677 0.04922 69 O -0.00685 0.05445 0.04739 70 O -0.00953 -0.00005 -0.00001 71 Ni 0.00027 -0.01143 -0.00099 72 Ni 0.00390 0.00631 -0.00442 73 Ni -0.01393 -0.00170 0.03031 74 H 0.00058 -0.00876 0.03921 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197138 -0.001184 20.159828 ( 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 0.001306 0.029331 23.346897 ( 0.0000, 0.0000, 0.0000) 9 O 3.193650 0.001598 22.711169 ( 0.0000, 0.0000, 0.0000) 10 O 1.248388 1.552570 21.411036 ( 0.0000, 0.0000, 0.0000) 11 O 5.141989 1.552467 21.411859 ( 0.0000, 0.0000, 0.0000) 12 O 0.002137 0.091645 25.825577 ( 0.0000, 0.0000, 0.0000) 13 O 4.412190 1.554097 24.659253 ( 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 3.197127 3.108296 20.159796 ( 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 0.001192 3.078970 23.347037 ( 0.0000, 0.0000, 0.0000) 23 O 3.193277 3.105227 22.707706 ( 0.0000, 0.0000, 0.0000) 24 O 1.239838 4.654529 21.415474 ( 0.0000, 0.0000, 0.0000) 25 O 5.152593 4.654054 21.416737 ( 0.0000, 0.0000, 0.0000) 26 O 0.002437 3.016752 25.825356 ( 0.0000, 0.0000, 0.0000) 27 O 4.403432 4.654509 24.640294 ( 0.0000, 0.0000, 0.0000) 28 O 1.994849 4.671580 24.666351 ( 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 3.197218 6.217284 20.161244 ( 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 -0.003429 6.215720 23.340087 ( 0.0000, 0.0000, 0.0000) 38 O 3.196376 6.217044 22.539770 ( 0.0000, 0.0000, 0.0000) 39 O 1.239689 7.778467 21.415938 ( 0.0000, 0.0000, 0.0000) 40 O 5.152882 7.779042 21.417393 ( 0.0000, 0.0000, 0.0000) 41 O -0.072656 6.212643 25.845703 ( 0.0000, 0.0000, 0.0000) 42 O 4.401480 7.775549 24.648786 ( 0.0000, 0.0000, 0.0000) 43 O 1.995355 7.758391 24.670177 ( 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 -0.001886 -0.005896 21.437563 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194436 1.552967 21.461670 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200357 -0.072733 24.931012 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002930 1.553782 24.719690 ( 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 -0.001993 3.112688 21.437251 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196308 4.631222 21.432810 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201259 3.177239 24.930860 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000755 6.216227 21.479709 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196378 7.802698 21.433556 ( 0.0000, 0.0000, 0.0000) 68 O 3.190840 3.056561 26.605598 ( 0.0000, 0.0000, 0.0000) 69 O 3.190312 0.056099 26.605227 ( 0.0000, 0.0000, 0.0000) 70 O 1.986721 1.554201 24.653728 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.005679 7.814808 24.601436 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.006237 4.616277 24.600321 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211712 6.215318 24.465792 ( 0.0000, 0.0000, 1.1000) 74 H 0.710983 6.213459 26.427183 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:56:03 -3.51 +inf -524.344794 3 1 -0.7961 iter: 2 16:56:57 -3.39 -2.66 -524.931984 3 1 -0.0179 iter: 3 16:57:51 -3.54 -2.18 -524.239876 3 1 -0.6112 iter: 4 16:58:45 -4.26 -3.14 -524.221579 3 1 -0.5507 iter: 5 16:59:39 -4.42 -3.45 -524.218127 2 1 -0.5441 iter: 6 17:00:33 -4.88 -3.52 -524.217712 2 1 -0.5207 iter: 7 17:01:27 -5.20 -3.42 -524.219597 2 1 -0.5854 iter: 8 17:02:20 -5.45 -3.42 -524.216385 2 1 -0.5822 iter: 9 17:03:14 -5.43 -3.71 -524.215734 2 1 -0.6020 iter: 10 17:04:08 -5.57 -3.79 -524.215084 2 1 -0.5915 iter: 11 17:05:02 -5.89 -3.81 -524.215599 2 1 -0.6231 iter: 12 17:05:56 -6.11 -3.82 -524.214943 2 1 -0.6103 iter: 13 17:06:50 -6.04 -3.95 -524.215057 2 1 -0.6263 iter: 14 17:07:44 -6.11 -4.05 -524.214994 2 1 -0.6307 Converged after 14 iterations. Dipole moment: (-55.889663, -56.129583, -0.242174) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.612121) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.016744) 1 O ( 0.000000, 0.000000, -0.009044) 2 O ( 0.000000, 0.000000, -0.017626) 3 O ( 0.000000, 0.000000, -0.017614) 4 O ( 0.000000, 0.000000, -0.009169) 5 O ( 0.000000, 0.000000, 0.013361) 6 O ( 0.000000, 0.000000, -0.000198) 7 O ( 0.000000, 0.000000, -0.000175) 8 O ( 0.000000, 0.000000, -0.040190) 9 O ( 0.000000, 0.000000, -0.029113) 10 O ( 0.000000, 0.000000, -0.005604) 11 O ( 0.000000, 0.000000, -0.005108) 12 O ( 0.000000, 0.000000, 0.190529) 13 O ( 0.000000, 0.000000, 0.016032) 14 O ( 0.000000, 0.000000, -0.016403) 15 O ( 0.000000, 0.000000, -0.008394) 16 O ( 0.000000, 0.000000, -0.005214) 17 O ( 0.000000, 0.000000, -0.005163) 18 O ( 0.000000, 0.000000, -0.009070) 19 O ( 0.000000, 0.000000, 0.013221) 20 O ( 0.000000, 0.000000, 0.001959) 21 O ( 0.000000, 0.000000, 0.002146) 22 O ( 0.000000, 0.000000, -0.039527) 23 O ( 0.000000, 0.000000, -0.027886) 24 O ( 0.000000, 0.000000, -0.002515) 25 O ( 0.000000, 0.000000, -0.002940) 26 O ( 0.000000, 0.000000, 0.188077) 27 O ( 0.000000, 0.000000, 0.013068) 28 O ( 0.000000, 0.000000, 0.011837) 29 O ( 0.000000, 0.000000, -0.011136) 30 O ( 0.000000, 0.000000, -0.009536) 31 O ( 0.000000, 0.000000, -0.005294) 32 O ( 0.000000, 0.000000, -0.005253) 33 O ( 0.000000, 0.000000, -0.000479) 34 O ( 0.000000, 0.000000, 0.002421) 35 O ( 0.000000, 0.000000, 0.001754) 36 O ( 0.000000, 0.000000, 0.001943) 37 O ( 0.000000, 0.000000, -0.038317) 38 O ( 0.000000, 0.000000, 0.008562) 39 O ( 0.000000, 0.000000, -0.002657) 40 O ( 0.000000, 0.000000, -0.003126) 41 O ( 0.000000, 0.000000, -0.042813) 42 O ( 0.000000, 0.000000, 0.012159) 43 O ( 0.000000, 0.000000, 0.010712) 44 O ( 0.000000, 0.000000, 0.041165) 45 O ( 0.000000, 0.000000, 0.019401) 46 O ( 0.000000, 0.000000, -0.144215) 47 Ru ( 0.000000, 0.000000, -0.314709) 48 Ru ( 0.000000, 0.000000, 0.821659) 49 Ru ( 0.000000, 0.000000, 0.003778) 50 Ru ( 0.000000, 0.000000, 0.061452) 51 Ru ( 0.000000, 0.000000, -0.040175) 52 Ru ( 0.000000, 0.000000, -0.098543) 53 Ru ( 0.000000, 0.000000, 0.004748) 54 Ru ( 0.000000, 0.000000, 1.044819) 55 Ru ( 0.000000, 0.000000, -0.279649) 56 Ru ( 0.000000, 0.000000, -0.666929) 57 Ru ( 0.000000, 0.000000, 0.006331) 58 Ru ( 0.000000, 0.000000, 0.022702) 59 Ru ( 0.000000, 0.000000, -0.050286) 60 Ru ( 0.000000, 0.000000, -0.251509) 61 Ru ( 0.000000, 0.000000, 0.004855) 62 Ru ( 0.000000, 0.000000, 0.179408) 63 Ru ( 0.000000, 0.000000, -0.510444) 64 Ru ( 0.000000, 0.000000, 0.091111) 65 Ru ( 0.000000, 0.000000, 0.022575) 66 Ru ( 0.000000, 0.000000, 0.058013) 67 Ru ( 0.000000, 0.000000, -0.265822) 68 O ( 0.000000, 0.000000, -0.006774) 69 O ( 0.000000, 0.000000, -0.005599) 70 O ( 0.000000, 0.000000, 0.017629) 71 Ni ( 0.000000, 0.000000, -0.673834) 72 Ni ( 0.000000, 0.000000, -0.633791) 73 Ni ( 0.000000, 0.000000, 0.764347) 74 H ( 0.000000, 0.000000, -0.000043) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +397.909568 Potential: -553.292396 External: +0.000000 XC: -393.158219 Entropy (-ST): -0.371107 Local: +24.511607 -------------------------- Free energy: -524.400547 Extrapolated: -524.214994 Dipole-layer corrected work functions: 5.659273, 6.394009 eV Spin contamination: 4.372216 electrons Fermi level: -6.02664 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.11174 0.28193 -6.14595 0.30526 0 341 -6.05580 0.21394 -6.09454 0.26514 0 342 -5.96712 0.07773 -6.05828 0.21771 0 343 -5.95456 0.06377 -5.97032 0.08161 1 340 -6.11467 0.28443 -6.12663 0.29359 1 341 -6.08280 0.25153 -6.09400 0.26455 1 342 -5.98780 0.10500 -6.07027 0.23509 1 343 -5.97074 0.08213 -5.99374 0.11373 Gap: 0.062 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=343, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00039 0.04110 -0.34470 1 O -0.00003 -0.00246 0.44685 2 O -0.57038 -0.00182 -0.70330 3 O 0.56938 -0.00179 -0.70279 4 O 0.00108 -0.01625 -0.00577 5 O -0.00670 0.12439 0.40632 6 O 0.00995 -0.00130 -0.08394 7 O -0.01096 -0.00130 -0.08613 8 O -0.00812 -0.02411 -0.01248 9 O -0.00144 -0.00645 -0.02940 10 O -0.01115 0.00384 0.01442 11 O 0.01293 0.00559 0.01912 12 O 0.01861 0.01178 0.00693 13 O -0.00118 0.00370 0.01209 14 O -0.00042 -0.03821 -0.34924 15 O 0.00001 -0.02733 0.49643 16 O -0.47733 -0.02430 -0.68512 17 O 0.47761 -0.02453 -0.68520 18 O 0.00062 0.01032 -0.01081 19 O -0.00694 -0.13630 0.40738 20 O -0.00283 -0.00871 -0.06697 21 O 0.00287 -0.00710 -0.06785 22 O -0.00261 0.01595 -0.00815 23 O -0.00540 0.00475 -0.04033 24 O 0.00186 0.00539 -0.01028 25 O -0.00311 0.00409 -0.00586 26 O 0.01580 -0.00531 0.00770 27 O -0.03032 -0.00173 0.00880 28 O 0.00361 0.00785 0.01083 29 O -0.00079 -0.00416 -0.33903 30 O 0.00022 0.02899 0.44622 31 O -0.44200 0.02605 -0.68168 32 O 0.44229 0.02622 -0.68176 33 O 0.00198 0.00325 -0.02300 34 O -0.00582 0.00151 0.59179 35 O -0.00562 0.00889 -0.07484 36 O 0.00558 0.00735 -0.07572 37 O 0.00715 0.00097 -0.03095 38 O -0.00223 0.00047 0.00507 39 O 0.00270 -0.00388 -0.01023 40 O -0.00278 -0.00227 -0.00840 41 O -0.01007 -0.01075 -0.00961 42 O -0.03368 -0.01808 0.03603 43 O 0.00434 0.01813 0.01579 44 O 0.00004 0.12652 1.38858 45 O 0.00003 -0.09968 1.38129 46 O -0.00006 -0.02658 1.47031 47 Ru 0.00006 -0.01770 1.68954 48 Ru 0.00029 0.02624 -2.54720 49 Ru 0.00005 -0.03780 0.32312 50 Ru 0.00305 0.00007 -0.36370 51 Ru 0.00441 0.00658 -0.00392 52 Ru -0.00355 0.00518 0.02418 53 Ru 0.00385 -0.04019 -0.01933 54 Ru 0.00997 0.00074 0.00524 55 Ru 0.00003 0.02754 1.69899 56 Ru -0.00015 -0.04479 -2.38227 57 Ru -0.00000 0.03413 0.33399 58 Ru 0.00215 0.17214 -0.30449 59 Ru 0.00564 -0.00795 -0.00695 60 Ru -0.00139 -0.06884 0.00741 61 Ru -0.00286 0.03807 -0.02088 62 Ru -0.00042 -0.00882 1.68369 63 Ru -0.00019 0.02393 -2.26990 64 Ru -0.00018 -0.00091 0.34321 65 Ru 0.00200 -0.16964 -0.30042 66 Ru -0.00026 0.00046 0.03789 67 Ru -0.00135 0.06502 0.01046 68 O 0.00135 -0.04550 0.06177 69 O -0.00498 0.06383 0.05589 70 O -0.00376 0.00325 0.00164 71 Ni -0.00141 -0.00341 -0.00308 72 Ni 0.00207 -0.00028 -0.00688 73 Ni -0.01482 -0.00073 0.02210 74 H -0.01562 -0.00977 0.03144 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197107 -0.005319 20.158840 ( 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 0.002126 0.018361 23.349324 ( 0.0000, 0.0000, 0.0000) 9 O 3.192902 0.002327 22.702214 ( 0.0000, 0.0000, 0.0000) 10 O 1.244873 1.553693 21.412274 ( 0.0000, 0.0000, 0.0000) 11 O 5.145395 1.553787 21.414800 ( 0.0000, 0.0000, 0.0000) 12 O 0.008295 0.095853 25.829289 ( 0.0000, 0.0000, 0.0000) 13 O 4.409515 1.554267 24.657315 ( 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 3.197039 3.111420 20.156865 ( 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 0.003062 3.090081 23.351280 ( 0.0000, 0.0000, 0.0000) 23 O 3.191710 3.103824 22.697169 ( 0.0000, 0.0000, 0.0000) 24 O 1.240989 4.656125 21.417525 ( 0.0000, 0.0000, 0.0000) 25 O 5.151381 4.655676 21.420357 ( 0.0000, 0.0000, 0.0000) 26 O 0.007793 3.013753 25.829663 ( 0.0000, 0.0000, 0.0000) 27 O 4.396234 4.652376 24.639802 ( 0.0000, 0.0000, 0.0000) 28 O 1.997109 4.668186 24.668489 ( 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 3.197183 6.218059 20.158478 ( 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 0.000508 6.215471 23.335985 ( 0.0000, 0.0000, 0.0000) 38 O 3.196749 6.217505 22.544200 ( 0.0000, 0.0000, 0.0000) 39 O 1.240749 7.777317 21.418372 ( 0.0000, 0.0000, 0.0000) 40 O 5.152079 7.777956 21.421051 ( 0.0000, 0.0000, 0.0000) 41 O -0.067001 6.211403 25.832750 ( 0.0000, 0.0000, 0.0000) 42 O 4.392554 7.773708 24.654745 ( 0.0000, 0.0000, 0.0000) 43 O 1.998244 7.765458 24.672424 ( 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 -0.002271 -0.006832 21.440534 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193826 1.553328 21.457666 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199734 -0.067734 24.943726 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004155 1.554206 24.714935 ( 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 -0.002338 3.114507 21.440462 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196379 4.633220 21.432977 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201608 3.171184 24.943954 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000431 6.216514 21.482223 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196432 7.800499 21.433886 ( 0.0000, 0.0000, 0.0000) 68 O 3.190765 3.045815 26.620657 ( 0.0000, 0.0000, 0.0000) 69 O 3.188292 0.071149 26.619210 ( 0.0000, 0.0000, 0.0000) 70 O 1.986441 1.554640 24.648807 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006880 7.813128 24.603089 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.008164 4.617560 24.601958 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.208207 6.214318 24.475811 ( 0.0000, 0.0000, 1.1000) 74 H 0.705050 6.210915 26.433633 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:10:11 -2.08 +inf -525.093052 3 1 -1.3536 iter: 2 17:11:05 -2.22 -2.14 -534.854057 3 1 -0.8458 iter: 3 17:11:59 -2.48 -1.62 -524.221341 3 1 -0.9825 iter: 4 17:12:53 -3.36 -2.96 -524.215312 2 1 -0.8796 iter: 5 17:13:47 -3.73 -3.05 -524.212648 2 1 -0.8090 iter: 6 17:14:41 -4.02 -3.17 -524.210072 2 1 -0.7680 iter: 7 17:15:34 -4.42 -3.25 -524.209585 2 1 -0.7026 iter: 8 17:16:28 -4.64 -3.22 -524.210707 2 1 -0.7648 iter: 9 17:17:22 -5.16 -3.26 -524.208149 2 1 -0.7393 iter: 10 17:18:16 -5.29 -3.39 -524.208176 2 1 -0.7313 iter: 11 17:19:10 -5.22 -3.43 -524.208151 2 1 -0.7058 iter: 12 17:20:04 -5.58 -3.46 -524.210396 2 1 -0.7457 iter: 13 17:20:58 -5.33 -3.38 -524.207816 2 1 -0.7138 iter: 14 17:21:52 -5.08 -3.55 -524.207571 2 1 -0.7196 iter: 15 17:22:46 -5.21 -3.68 -524.207447 2 1 -0.7133 iter: 16 17:23:40 -5.50 -3.78 -524.209607 2 1 -0.7418 iter: 17 17:24:33 -5.80 -3.56 -524.207547 2 1 -0.7097 iter: 18 17:25:27 -6.14 -3.87 -524.207789 2 1 -0.7066 iter: 19 17:26:21 -6.20 -3.93 -524.207555 2 1 -0.7133 iter: 20 17:27:15 -6.34 -3.97 -524.207562 2 1 -0.7222 iter: 21 17:28:09 -6.61 -4.02 -524.207519 2 1 -0.7129 Converged after 21 iterations. Dipole moment: (-57.363824, -56.271834, -0.238276) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.721623) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.016742) 1 O ( 0.000000, 0.000000, -0.009894) 2 O ( 0.000000, 0.000000, -0.016965) 3 O ( 0.000000, 0.000000, -0.016913) 4 O ( 0.000000, 0.000000, -0.009332) 5 O ( 0.000000, 0.000000, 0.013746) 6 O ( 0.000000, 0.000000, -0.000072) 7 O ( 0.000000, 0.000000, -0.000068) 8 O ( 0.000000, 0.000000, -0.042380) 9 O ( 0.000000, 0.000000, -0.029855) 10 O ( 0.000000, 0.000000, -0.005732) 11 O ( 0.000000, 0.000000, -0.005147) 12 O ( 0.000000, 0.000000, 0.195998) 13 O ( 0.000000, 0.000000, 0.015112) 14 O ( 0.000000, 0.000000, -0.016341) 15 O ( 0.000000, 0.000000, -0.009997) 16 O ( 0.000000, 0.000000, -0.004009) 17 O ( 0.000000, 0.000000, -0.003955) 18 O ( 0.000000, 0.000000, -0.008672) 19 O ( 0.000000, 0.000000, 0.013601) 20 O ( 0.000000, 0.000000, 0.001939) 21 O ( 0.000000, 0.000000, 0.002076) 22 O ( 0.000000, 0.000000, -0.041143) 23 O ( 0.000000, 0.000000, -0.028555) 24 O ( 0.000000, 0.000000, -0.002839) 25 O ( 0.000000, 0.000000, -0.003025) 26 O ( 0.000000, 0.000000, 0.193233) 27 O ( 0.000000, 0.000000, 0.012609) 28 O ( 0.000000, 0.000000, 0.010799) 29 O ( 0.000000, 0.000000, -0.011041) 30 O ( 0.000000, 0.000000, -0.012004) 31 O ( 0.000000, 0.000000, -0.004254) 32 O ( 0.000000, 0.000000, -0.004207) 33 O ( 0.000000, 0.000000, 0.000783) 34 O ( 0.000000, 0.000000, 0.002693) 35 O ( 0.000000, 0.000000, 0.002003) 36 O ( 0.000000, 0.000000, 0.002147) 37 O ( 0.000000, 0.000000, -0.039572) 38 O ( 0.000000, 0.000000, 0.008371) 39 O ( 0.000000, 0.000000, -0.002960) 40 O ( 0.000000, 0.000000, -0.003264) 41 O ( 0.000000, 0.000000, -0.040409) 42 O ( 0.000000, 0.000000, 0.011117) 43 O ( 0.000000, 0.000000, 0.008957) 44 O ( 0.000000, 0.000000, 0.018652) 45 O ( 0.000000, 0.000000, 0.022658) 46 O ( 0.000000, 0.000000, -0.149588) 47 Ru ( 0.000000, 0.000000, -0.286794) 48 Ru ( 0.000000, 0.000000, 0.781384) 49 Ru ( 0.000000, 0.000000, 0.008342) 50 Ru ( 0.000000, 0.000000, 0.061510) 51 Ru ( 0.000000, 0.000000, -0.047692) 52 Ru ( 0.000000, 0.000000, -0.083569) 53 Ru ( 0.000000, 0.000000, 0.002215) 54 Ru ( 0.000000, 0.000000, 1.065700) 55 Ru ( 0.000000, 0.000000, -0.285354) 56 Ru ( 0.000000, 0.000000, -0.605686) 57 Ru ( 0.000000, 0.000000, 0.007531) 58 Ru ( 0.000000, 0.000000, 0.020813) 59 Ru ( 0.000000, 0.000000, -0.060663) 60 Ru ( 0.000000, 0.000000, -0.251946) 61 Ru ( 0.000000, 0.000000, 0.002058) 62 Ru ( 0.000000, 0.000000, 0.194817) 63 Ru ( 0.000000, 0.000000, -0.637395) 64 Ru ( 0.000000, 0.000000, 0.099511) 65 Ru ( 0.000000, 0.000000, 0.020039) 66 Ru ( 0.000000, 0.000000, 0.060467) 67 Ru ( 0.000000, 0.000000, -0.268415) 68 O ( 0.000000, 0.000000, -0.007976) 69 O ( 0.000000, 0.000000, -0.006083) 70 O ( 0.000000, 0.000000, 0.016908) 71 Ni ( 0.000000, 0.000000, -0.697206) 72 Ni ( 0.000000, 0.000000, -0.636640) 73 Ni ( 0.000000, 0.000000, 0.758703) 74 H ( 0.000000, 0.000000, -0.000106) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +397.487655 Potential: -552.977452 External: +0.000000 XC: -393.057774 Entropy (-ST): -0.372988 Local: +24.526546 -------------------------- Free energy: -524.394013 Extrapolated: -524.207519 Dipole-layer corrected work functions: 5.654953, 6.377862 eV Spin contamination: 4.356265 electrons Fermi level: -6.01641 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09847 0.27923 -6.13683 0.30582 0 341 -6.03843 0.20279 -6.07810 0.25816 0 342 -5.95608 0.07677 -6.05857 0.23305 0 343 -5.94383 0.06326 -5.96252 0.08465 1 340 -6.10348 0.28362 -6.12057 0.29642 1 341 -6.06434 0.24095 -6.08434 0.26517 1 342 -5.98013 0.10872 -6.06073 0.23605 1 343 -5.95751 0.07847 -5.98402 0.11450 Gap: 0.054 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=343, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00033 0.03893 -0.34577 1 O -0.00010 0.03749 0.46428 2 O -0.56515 -0.00300 -0.70343 3 O 0.56444 -0.00297 -0.70339 4 O 0.00512 0.05627 -0.01272 5 O -0.01003 0.11936 0.43995 6 O 0.00121 -0.00285 -0.07690 7 O -0.00153 -0.00293 -0.07990 8 O -0.03968 0.14881 -0.00923 9 O 0.01568 -0.01339 0.10473 10 O 0.03347 -0.00871 0.00870 11 O -0.04806 -0.00734 0.00495 12 O -0.04050 -0.02152 -0.09284 13 O 0.10477 -0.00118 0.01629 14 O -0.00042 -0.03895 -0.34730 15 O -0.00000 -0.02298 0.44927 16 O -0.46620 -0.02185 -0.68039 17 O 0.46657 -0.02208 -0.68047 18 O 0.00546 -0.02378 0.05533 19 O -0.01111 -0.12603 0.44183 20 O -0.00100 -0.00681 -0.07543 21 O 0.00112 -0.00510 -0.07763 22 O -0.04049 -0.14763 -0.04483 23 O 0.02541 0.03707 0.08131 24 O -0.01863 -0.01324 -0.05603 25 O 0.02269 -0.01242 -0.06378 26 O -0.03265 0.01991 -0.09437 27 O 0.11853 -0.07533 0.06239 28 O -0.00951 -0.05203 0.03700 29 O -0.00107 -0.00028 -0.33002 30 O 0.00026 -0.01291 0.47007 31 O -0.46291 0.02501 -0.67990 32 O 0.46316 0.02513 -0.67994 33 O 0.00801 -0.01940 0.06766 34 O -0.00823 0.00302 0.62458 35 O 0.00080 0.00768 -0.07790 36 O -0.00078 0.00610 -0.07964 37 O -0.02739 0.00972 0.09707 38 O -0.00475 -0.01061 0.04275 39 O -0.01501 0.01519 -0.05959 40 O 0.01029 0.00921 -0.06420 41 O 0.01814 -0.00418 0.27799 42 O 0.16308 0.08948 0.04423 43 O -0.04357 -0.02273 0.03734 44 O 0.00024 0.09252 1.39256 45 O 0.00019 -0.09628 1.38939 46 O -0.00015 0.00342 1.46102 47 Ru 0.00003 -0.02661 1.70515 48 Ru 0.00010 0.00044 -2.50385 49 Ru 0.00045 -0.05135 0.32969 50 Ru 0.00328 0.00251 -0.35004 51 Ru 0.01295 -0.02177 -0.02797 52 Ru 0.00708 -0.02087 -0.00065 53 Ru -0.00191 -0.07986 0.06903 54 Ru -0.04411 -0.00489 0.09668 55 Ru -0.00000 0.02640 1.70831 56 Ru -0.00034 -0.03993 -2.33147 57 Ru 0.00023 0.04519 0.30656 58 Ru 0.00268 0.16541 -0.29289 59 Ru 0.01485 0.03570 -0.02185 60 Ru -0.00559 -0.06967 -0.00503 61 Ru -0.04563 0.09653 0.07704 62 Ru -0.00050 -0.00035 1.68913 63 Ru -0.00019 0.03638 -2.35544 64 Ru -0.00073 0.00271 0.32359 65 Ru 0.00225 -0.16748 -0.29280 66 Ru -0.00662 -0.00545 -0.07856 67 Ru -0.00276 0.08406 0.01815 68 O 0.00341 0.03918 -0.14664 69 O -0.00804 -0.07029 -0.12489 70 O 0.06445 0.00285 0.00396 71 Ni -0.02929 0.04395 -0.00114 72 Ni -0.02460 -0.04564 -0.01014 73 Ni -0.02768 0.01109 -0.04460 74 H -0.12048 -0.01018 -0.04894 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197135 -0.002101 20.159576 ( 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 0.001301 0.027814 23.346574 ( 0.0000, 0.0000, 0.0000) 9 O 3.193461 0.001699 22.709783 ( 0.0000, 0.0000, 0.0000) 10 O 1.247798 1.552846 21.411591 ( 0.0000, 0.0000, 0.0000) 11 O 5.142525 1.552829 21.412737 ( 0.0000, 0.0000, 0.0000) 12 O 0.003915 0.092146 25.825822 ( 0.0000, 0.0000, 0.0000) 13 O 4.412307 1.554166 24.659109 ( 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 3.197105 3.109068 20.159163 ( 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 0.001514 3.080237 23.347048 ( 0.0000, 0.0000, 0.0000) 23 O 3.192850 3.105020 22.705809 ( 0.0000, 0.0000, 0.0000) 24 O 1.240117 4.654885 21.415709 ( 0.0000, 0.0000, 0.0000) 25 O 5.152287 4.654413 21.417400 ( 0.0000, 0.0000, 0.0000) 26 O 0.004025 3.016644 25.825747 ( 0.0000, 0.0000, 0.0000) 27 O 4.401710 4.653600 24.640276 ( 0.0000, 0.0000, 0.0000) 28 O 1.995073 4.670815 24.667297 ( 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 3.197248 6.217437 20.160206 ( 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 -0.002621 6.215686 23.339607 ( 0.0000, 0.0000, 0.0000) 38 O 3.196442 6.217132 22.540101 ( 0.0000, 0.0000, 0.0000) 39 O 1.239987 7.778223 21.416245 ( 0.0000, 0.0000, 0.0000) 40 O 5.152613 7.778812 21.418011 ( 0.0000, 0.0000, 0.0000) 41 O -0.072678 6.212022 25.845096 ( 0.0000, 0.0000, 0.0000) 42 O 4.399340 7.775169 24.650669 ( 0.0000, 0.0000, 0.0000) 43 O 1.995812 7.760325 24.671231 ( 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 -0.001885 -0.006027 21.437818 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194224 1.553092 21.461132 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200322 -0.071818 24.934142 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003461 1.553883 24.718210 ( 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 -0.001955 3.113058 21.437516 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196297 4.630885 21.433092 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201218 3.176067 24.934120 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000714 6.216287 21.480930 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196362 7.802989 21.433906 ( 0.0000, 0.0000, 0.0000) 68 O 3.190666 3.053548 26.609376 ( 0.0000, 0.0000, 0.0000) 69 O 3.189588 0.060276 26.608770 ( 0.0000, 0.0000, 0.0000) 70 O 1.986685 1.554374 24.652599 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.005980 7.815142 24.601954 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.006773 4.615755 24.600732 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.210621 6.215107 24.468363 ( 0.0000, 0.0000, 1.1000) 74 H 0.709655 6.212709 26.429466 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:30:37 -2.29 +inf -525.240309 3 1 -0.9273 iter: 2 17:31:31 -2.31 -2.13 -532.987788 3 1 -0.5525 iter: 3 17:32:24 -2.60 -1.67 -524.237677 3 1 -0.8553 iter: 4 17:33:18 -3.40 -2.82 -524.224880 3 1 -0.8218 iter: 5 17:34:12 -3.58 -3.01 -524.219330 2 1 -0.8269 iter: 6 17:35:06 -4.45 -3.23 -524.216667 2 1 -0.7566 iter: 7 17:36:00 -4.50 -3.25 -524.217711 2 1 -0.8029 iter: 8 17:36:53 -5.13 -3.29 -524.215054 2 1 -0.7717 iter: 9 17:37:47 -5.29 -3.45 -524.215033 2 1 -0.7594 iter: 10 17:38:41 -5.34 -3.51 -524.214986 2 1 -0.7226 iter: 11 17:39:35 -5.89 -3.57 -524.215516 2 1 -0.7356 iter: 12 17:40:28 -5.64 -3.56 -524.214771 2 1 -0.7139 iter: 13 17:41:22 -5.58 -3.58 -524.214661 2 1 -0.7160 iter: 14 17:42:16 -5.53 -3.66 -524.214484 2 1 -0.7004 iter: 15 17:43:10 -5.41 -3.72 -524.215992 2 1 -0.7180 iter: 16 17:44:03 -5.88 -3.65 -524.214521 2 1 -0.6916 iter: 17 17:44:57 -6.07 -3.87 -524.214643 2 1 -0.6849 iter: 18 17:45:51 -5.98 -3.95 -524.214646 2 1 -0.6799 iter: 19 17:46:45 -6.04 -4.00 -524.215474 2 1 -0.6800 Converged after 19 iterations. Dipole moment: (-56.179860, -56.253867, -0.240420) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.677245) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.016330) 1 O ( 0.000000, 0.000000, -0.009657) 2 O ( 0.000000, 0.000000, -0.016729) 3 O ( 0.000000, 0.000000, -0.016705) 4 O ( 0.000000, 0.000000, -0.009410) 5 O ( 0.000000, 0.000000, 0.013256) 6 O ( 0.000000, 0.000000, -0.000086) 7 O ( 0.000000, 0.000000, -0.000066) 8 O ( 0.000000, 0.000000, -0.040218) 9 O ( 0.000000, 0.000000, -0.029027) 10 O ( 0.000000, 0.000000, -0.005589) 11 O ( 0.000000, 0.000000, -0.005077) 12 O ( 0.000000, 0.000000, 0.191901) 13 O ( 0.000000, 0.000000, 0.015951) 14 O ( 0.000000, 0.000000, -0.016008) 15 O ( 0.000000, 0.000000, -0.009600) 16 O ( 0.000000, 0.000000, -0.003536) 17 O ( 0.000000, 0.000000, -0.003486) 18 O ( 0.000000, 0.000000, -0.008851) 19 O ( 0.000000, 0.000000, 0.013168) 20 O ( 0.000000, 0.000000, 0.001976) 21 O ( 0.000000, 0.000000, 0.002151) 22 O ( 0.000000, 0.000000, -0.039308) 23 O ( 0.000000, 0.000000, -0.027965) 24 O ( 0.000000, 0.000000, -0.002519) 25 O ( 0.000000, 0.000000, -0.002894) 26 O ( 0.000000, 0.000000, 0.189195) 27 O ( 0.000000, 0.000000, 0.013087) 28 O ( 0.000000, 0.000000, 0.011663) 29 O ( 0.000000, 0.000000, -0.010014) 30 O ( 0.000000, 0.000000, -0.011567) 31 O ( 0.000000, 0.000000, -0.003673) 32 O ( 0.000000, 0.000000, -0.003628) 33 O ( 0.000000, 0.000000, 0.000365) 34 O ( 0.000000, 0.000000, 0.002288) 35 O ( 0.000000, 0.000000, 0.001994) 36 O ( 0.000000, 0.000000, 0.002173) 37 O ( 0.000000, 0.000000, -0.037802) 38 O ( 0.000000, 0.000000, 0.007867) 39 O ( 0.000000, 0.000000, -0.002686) 40 O ( 0.000000, 0.000000, -0.003132) 41 O ( 0.000000, 0.000000, -0.042908) 42 O ( 0.000000, 0.000000, 0.011945) 43 O ( 0.000000, 0.000000, 0.010294) 44 O ( 0.000000, 0.000000, 0.020836) 45 O ( 0.000000, 0.000000, 0.019919) 46 O ( 0.000000, 0.000000, -0.150071) 47 Ru ( 0.000000, 0.000000, -0.286163) 48 Ru ( 0.000000, 0.000000, 0.785897) 49 Ru ( 0.000000, 0.000000, 0.009925) 50 Ru ( 0.000000, 0.000000, 0.059047) 51 Ru ( 0.000000, 0.000000, -0.039345) 52 Ru ( 0.000000, 0.000000, -0.091064) 53 Ru ( 0.000000, 0.000000, 0.004158) 54 Ru ( 0.000000, 0.000000, 1.047888) 55 Ru ( 0.000000, 0.000000, -0.280480) 56 Ru ( 0.000000, 0.000000, -0.626241) 57 Ru ( 0.000000, 0.000000, 0.008771) 58 Ru ( 0.000000, 0.000000, 0.019376) 59 Ru ( 0.000000, 0.000000, -0.049060) 60 Ru ( 0.000000, 0.000000, -0.256386) 61 Ru ( 0.000000, 0.000000, 0.004020) 62 Ru ( 0.000000, 0.000000, 0.208046) 63 Ru ( 0.000000, 0.000000, -0.619498) 64 Ru ( 0.000000, 0.000000, 0.102686) 65 Ru ( 0.000000, 0.000000, 0.018357) 66 Ru ( 0.000000, 0.000000, 0.061478) 67 Ru ( 0.000000, 0.000000, -0.270788) 68 O ( 0.000000, 0.000000, -0.007207) 69 O ( 0.000000, 0.000000, -0.005711) 70 O ( 0.000000, 0.000000, 0.017576) 71 Ni ( 0.000000, 0.000000, -0.683000) 72 Ni ( 0.000000, 0.000000, -0.635892) 73 Ni ( 0.000000, 0.000000, 0.767079) 74 H ( 0.000000, 0.000000, -0.000034) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +397.520144 Potential: -552.936032 External: +0.000000 XC: -393.116522 Entropy (-ST): -0.372882 Local: +24.503378 -------------------------- Free energy: -524.401915 Extrapolated: -524.215474 Dipole-layer corrected work functions: 5.659306, 6.388720 eV Spin contamination: 4.365945 electrons Fermi level: -6.02401 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10877 0.28164 -6.14249 0.30483 0 341 -6.04515 0.20138 -6.09370 0.26706 0 342 -5.96716 0.08096 -6.06112 0.22583 0 343 -5.95070 0.06250 -5.97016 0.08468 1 340 -6.11212 0.28449 -6.12835 0.29654 1 341 -6.07209 0.24114 -6.09198 0.26521 1 342 -5.98711 0.10780 -6.06516 0.23162 1 343 -5.96759 0.08148 -5.99130 0.11401 Gap: 0.054 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=343, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00045 0.03836 -0.34762 1 O 0.00000 0.03010 0.46153 2 O -0.57066 0.00000 -0.70648 3 O 0.56965 0.00002 -0.70606 4 O 0.00064 -0.00150 0.00061 5 O -0.00646 0.12816 0.40381 6 O 0.00471 -0.00044 -0.08786 7 O -0.00584 -0.00045 -0.08908 8 O -0.00042 -0.02173 -0.00509 9 O -0.00311 -0.00649 -0.01959 10 O -0.00568 0.00269 0.00903 11 O 0.00822 0.00368 0.01054 12 O 0.01918 0.03286 0.00274 13 O -0.01364 0.00797 0.02822 14 O -0.00050 -0.03847 -0.34942 15 O 0.00002 -0.03167 0.46398 16 O -0.47061 -0.02158 -0.68260 17 O 0.47090 -0.02179 -0.68267 18 O -0.00007 0.00164 0.01549 19 O -0.00669 -0.13912 0.40636 20 O -0.00499 -0.00970 -0.07429 21 O 0.00494 -0.00806 -0.07474 22 O 0.00086 0.01989 -0.00277 23 O -0.00373 0.00483 -0.03512 24 O 0.00057 0.00023 -0.00045 25 O -0.00084 -0.00236 -0.00175 26 O 0.01633 -0.02856 0.00218 27 O -0.02940 0.00568 0.01547 28 O 0.01373 0.01792 0.01072 29 O -0.00071 -0.00100 -0.33245 30 O 0.00025 0.00236 0.46723 31 O -0.46636 0.02144 -0.68284 32 O 0.46662 0.02161 -0.68291 33 O 0.00184 -0.00105 0.00114 34 O -0.00586 0.00128 0.59060 35 O -0.00363 0.00891 -0.07461 36 O 0.00355 0.00727 -0.07506 37 O 0.00635 0.00246 0.01084 38 O -0.00604 -0.00126 -0.01943 39 O 0.00144 0.00063 -0.00057 40 O -0.00168 0.00296 -0.00455 41 O 0.02242 -0.01474 -0.01151 42 O -0.02204 -0.02099 0.03115 43 O 0.01069 0.00073 0.01306 44 O 0.00006 0.09781 1.38241 45 O 0.00011 -0.09846 1.38364 46 O -0.00004 0.00191 1.46656 47 Ru 0.00001 -0.02580 1.70640 48 Ru 0.00035 -0.00180 -2.52743 49 Ru -0.00028 -0.04604 0.32256 50 Ru 0.00329 0.00253 -0.36927 51 Ru 0.00488 -0.00085 0.01001 52 Ru -0.00689 0.00282 0.05282 53 Ru -0.02544 -0.01966 0.00468 54 Ru 0.03657 0.00175 0.02909 55 Ru 0.00000 0.02832 1.70795 56 Ru -0.00018 -0.04041 -2.35705 57 Ru -0.00046 0.04014 0.32610 58 Ru 0.00255 0.17074 -0.31245 59 Ru 0.00634 -0.00296 0.00162 60 Ru -0.00250 -0.06961 0.00572 61 Ru -0.01314 0.00926 -0.00086 62 Ru -0.00048 -0.00235 1.68690 63 Ru -0.00011 0.04216 -2.35919 64 Ru -0.00057 0.00172 0.34587 65 Ru 0.00227 -0.17127 -0.31012 66 Ru 0.00521 0.00026 0.04655 67 Ru -0.00413 0.07183 0.00495 68 O -0.00035 -0.04075 0.03770 69 O -0.00063 0.03546 0.02431 70 O 0.01897 0.00258 0.02014 71 Ni 0.00656 -0.02723 -0.01660 72 Ni 0.00748 0.02286 -0.02026 73 Ni -0.01149 0.00371 0.00158 74 H -0.03355 -0.00784 -0.00043 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197148 -0.002484 20.159510 ( 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 0.001281 0.026529 23.346791 ( 0.0000, 0.0000, 0.0000) 9 O 3.193379 0.001672 22.708904 ( 0.0000, 0.0000, 0.0000) 10 O 1.247396 1.552980 21.411955 ( 0.0000, 0.0000, 0.0000) 11 O 5.142950 1.553001 21.413285 ( 0.0000, 0.0000, 0.0000) 12 O 0.004703 0.092903 25.826178 ( 0.0000, 0.0000, 0.0000) 13 O 4.412049 1.554271 24.659249 ( 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 3.197102 3.109381 20.159139 ( 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 0.001630 3.081466 23.347427 ( 0.0000, 0.0000, 0.0000) 23 O 3.192686 3.104988 22.704535 ( 0.0000, 0.0000, 0.0000) 24 O 1.240232 4.655015 21.415769 ( 0.0000, 0.0000, 0.0000) 25 O 5.152171 4.654524 21.417595 ( 0.0000, 0.0000, 0.0000) 26 O 0.004703 3.016076 25.826148 ( 0.0000, 0.0000, 0.0000) 27 O 4.400693 4.653574 24.640501 ( 0.0000, 0.0000, 0.0000) 28 O 1.995448 4.670747 24.667560 ( 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 3.197278 6.217482 20.159963 ( 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 -0.002152 6.215702 23.339246 ( 0.0000, 0.0000, 0.0000) 38 O 3.196397 6.217159 22.540449 ( 0.0000, 0.0000, 0.0000) 39 O 1.240109 7.778155 21.416337 ( 0.0000, 0.0000, 0.0000) 40 O 5.152513 7.778760 21.418168 ( 0.0000, 0.0000, 0.0000) 41 O -0.071469 6.211701 25.843312 ( 0.0000, 0.0000, 0.0000) 42 O 4.398301 7.774581 24.651770 ( 0.0000, 0.0000, 0.0000) 43 O 1.996182 7.760911 24.671563 ( 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 -0.001862 -0.006172 21.438247 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194106 1.553136 21.461325 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199911 -0.071472 24.935937 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003922 1.553946 24.718333 ( 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 -0.001908 3.113281 21.437888 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196272 4.630422 21.433139 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201001 3.175524 24.935902 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000622 6.216318 21.481400 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196320 7.803467 21.433994 ( 0.0000, 0.0000, 0.0000) 68 O 3.190670 3.052026 26.611006 ( 0.0000, 0.0000, 0.0000) 69 O 3.189364 0.062144 26.610155 ( 0.0000, 0.0000, 0.0000) 70 O 1.986867 1.554456 24.652330 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006117 7.814270 24.601872 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.007011 4.616521 24.600583 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.209885 6.215053 24.469770 ( 0.0000, 0.0000, 1.1000) 74 H 0.708395 6.212321 26.430175 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:49:12 -2.74 +inf -530.674804 3 1 -0.7095 iter: 2 17:50:06 -1.64 -1.74 -587.193060 4 1 -0.2045 iter: 3 17:50:59 -1.94 -1.29 -524.134438 4 1 -0.3536 iter: 4 17:51:53 -2.75 -2.67 -524.117765 3 1 -0.3376 iter: 5 17:52:47 -3.19 -2.77 -524.113513 2 1 -0.4013 iter: 6 17:53:41 -3.81 -2.94 -524.107811 3 1 -0.4484 iter: 7 17:54:34 -3.88 -2.97 -524.125835 2 1 -0.4082 iter: 8 17:55:28 -4.03 -2.99 -524.134920 3 1 -0.6120 iter: 9 17:56:22 -4.23 -3.12 -524.109019 2 1 -0.3479 iter: 10 17:57:16 -4.60 -3.16 -524.117118 2 1 -0.2003 iter: 11 17:58:09 -4.45 -3.14 -524.146202 3 1 -0.1994 iter: 12 17:59:03 -4.29 -3.05 -524.106807 2 1 -0.4078 iter: 13 17:59:57 -4.59 -3.20 -524.126670 2 1 -0.4601 iter: 14 18:00:51 -3.88 -3.27 -524.176057 3 1 -0.6923 iter: 15 18:01:44 -3.38 -3.24 -524.233808 3 1 -1.0553 iter: 16 18:02:38 -4.22 -2.99 -524.232635 2 1 -1.0844 iter: 17 18:03:32 -4.25 -3.01 -524.241419 2 1 -1.1656 iter: 18 18:04:26 -4.02 -2.98 -524.294631 3 1 -1.4087 iter: 19 18:05:19 -4.11 -2.82 -524.226221 3 1 -1.1154 iter: 20 18:06:13 -4.54 -2.99 -524.266787 3 1 -1.2124 iter: 21 18:07:07 -4.82 -2.85 -524.242617 2 1 -1.1727 iter: 22 18:08:01 -4.42 -2.95 -524.216188 3 1 -1.0557 iter: 23 18:08:54 -4.26 -3.14 -524.213088 2 1 -0.9530 iter: 24 18:09:48 -4.65 -3.09 -524.219704 3 1 -1.0506 iter: 25 18:10:42 -4.78 -3.12 -524.209357 3 1 -1.0062 iter: 26 18:11:36 -4.99 -3.40 -524.209265 2 1 -0.9937 iter: 27 18:12:29 -4.78 -3.45 -524.211674 2 1 -0.8710 iter: 28 18:13:23 -5.21 -3.43 -524.213244 3 1 -0.9730 iter: 29 18:14:17 -5.56 -3.38 -524.210752 2 1 -0.9132 iter: 30 18:15:10 -6.25 -3.61 -524.210780 2 1 -0.9213 iter: 31 18:16:04 -5.37 -3.63 -524.210176 2 1 -0.9095 iter: 32 18:16:58 -4.86 -3.70 -524.210344 2 1 -0.8692 iter: 33 18:17:52 -4.85 -3.45 -524.211638 2 1 -0.8351 iter: 34 18:18:45 -5.40 -3.34 -524.211056 2 1 -0.8602 iter: 35 18:19:39 -5.47 -3.46 -524.214697 3 1 -0.7951 iter: 36 18:20:33 -5.51 -3.24 -524.212193 2 1 -0.8503 iter: 37 18:21:27 -5.13 -3.39 -524.210485 2 1 -0.8891 iter: 38 18:22:20 -5.23 -3.64 -524.210921 2 1 -0.8236 iter: 39 18:23:14 -4.95 -3.55 -524.210581 2 1 -0.7430 iter: 40 18:24:08 -5.35 -3.46 -524.211384 2 1 -0.7043 iter: 41 18:25:02 -5.59 -3.41 -524.211731 2 1 -0.7322 iter: 42 18:25:55 -5.28 -3.39 -524.210626 2 1 -0.6592 iter: 43 18:26:49 -5.71 -3.53 -524.210979 2 1 -0.6852 iter: 44 18:27:43 -5.60 -3.60 -524.211970 2 1 -0.6279 iter: 45 18:28:37 -5.58 -3.42 -524.211741 2 1 -0.6284 iter: 46 18:29:30 -5.68 -3.63 -524.211890 2 1 -0.6284 iter: 47 18:30:24 -5.45 -3.62 -524.212767 2 1 -0.6258 iter: 48 18:31:18 -5.24 -3.69 -524.213783 2 1 -0.6066 iter: 49 18:32:12 -5.61 -3.71 -524.215591 2 1 -0.6464 iter: 50 18:33:06 -5.66 -3.59 -524.214087 2 1 -0.5954 iter: 51 18:33:59 -6.03 -3.67 -524.214198 2 1 -0.6017 iter: 52 18:34:53 -5.85 -3.75 -524.214521 2 1 -0.6193 iter: 53 18:35:47 -5.85 -3.85 -524.215218 2 1 -0.6429 iter: 54 18:36:41 -6.25 -3.83 -524.214586 2 1 -0.6049 iter: 55 18:37:35 -6.31 -3.80 -524.214899 2 1 -0.6145 iter: 56 18:38:29 -6.36 -3.97 -524.214746 2 1 -0.6246 iter: 57 18:39:23 -6.37 -4.04 -524.215219 2 1 -0.6416 Converged after 57 iterations. Dipole moment: (-56.407365, -56.274197, -0.238444) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.614563) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.016042) 1 O ( 0.000000, 0.000000, -0.009348) 2 O ( 0.000000, 0.000000, -0.015486) 3 O ( 0.000000, 0.000000, -0.015462) 4 O ( 0.000000, 0.000000, -0.009574) 5 O ( 0.000000, 0.000000, 0.013311) 6 O ( 0.000000, 0.000000, -0.000069) 7 O ( 0.000000, 0.000000, -0.000050) 8 O ( 0.000000, 0.000000, -0.040825) 9 O ( 0.000000, 0.000000, -0.029390) 10 O ( 0.000000, 0.000000, -0.005666) 11 O ( 0.000000, 0.000000, -0.005147) 12 O ( 0.000000, 0.000000, 0.191752) 13 O ( 0.000000, 0.000000, 0.015918) 14 O ( 0.000000, 0.000000, -0.015676) 15 O ( 0.000000, 0.000000, -0.009289) 16 O ( 0.000000, 0.000000, -0.003853) 17 O ( 0.000000, 0.000000, -0.003800) 18 O ( 0.000000, 0.000000, -0.008929) 19 O ( 0.000000, 0.000000, 0.013210) 20 O ( 0.000000, 0.000000, 0.001937) 21 O ( 0.000000, 0.000000, 0.002103) 22 O ( 0.000000, 0.000000, -0.039844) 23 O ( 0.000000, 0.000000, -0.028149) 24 O ( 0.000000, 0.000000, -0.002518) 25 O ( 0.000000, 0.000000, -0.002869) 26 O ( 0.000000, 0.000000, 0.188892) 27 O ( 0.000000, 0.000000, 0.013171) 28 O ( 0.000000, 0.000000, 0.011741) 29 O ( 0.000000, 0.000000, -0.010992) 30 O ( 0.000000, 0.000000, -0.010234) 31 O ( 0.000000, 0.000000, -0.004079) 32 O ( 0.000000, 0.000000, -0.004032) 33 O ( 0.000000, 0.000000, 0.000180) 34 O ( 0.000000, 0.000000, 0.002231) 35 O ( 0.000000, 0.000000, 0.001971) 36 O ( 0.000000, 0.000000, 0.002141) 37 O ( 0.000000, 0.000000, -0.038118) 38 O ( 0.000000, 0.000000, 0.008148) 39 O ( 0.000000, 0.000000, -0.002708) 40 O ( 0.000000, 0.000000, -0.003142) 41 O ( 0.000000, 0.000000, -0.041636) 42 O ( 0.000000, 0.000000, 0.011947) 43 O ( 0.000000, 0.000000, 0.010245) 44 O ( 0.000000, 0.000000, 0.023158) 45 O ( 0.000000, 0.000000, 0.023130) 46 O ( 0.000000, 0.000000, -0.145975) 47 Ru ( 0.000000, 0.000000, -0.270507) 48 Ru ( 0.000000, 0.000000, 0.780728) 49 Ru ( 0.000000, 0.000000, 0.009782) 50 Ru ( 0.000000, 0.000000, 0.056631) 51 Ru ( 0.000000, 0.000000, -0.041885) 52 Ru ( 0.000000, 0.000000, -0.093787) 53 Ru ( 0.000000, 0.000000, 0.004388) 54 Ru ( 0.000000, 0.000000, 1.047405) 55 Ru ( 0.000000, 0.000000, -0.264801) 56 Ru ( 0.000000, 0.000000, -0.597624) 57 Ru ( 0.000000, 0.000000, 0.008588) 58 Ru ( 0.000000, 0.000000, 0.020022) 59 Ru ( 0.000000, 0.000000, -0.052753) 60 Ru ( 0.000000, 0.000000, -0.254126) 61 Ru ( 0.000000, 0.000000, 0.004230) 62 Ru ( 0.000000, 0.000000, 0.180050) 63 Ru ( 0.000000, 0.000000, -0.598531) 64 Ru ( 0.000000, 0.000000, 0.099662) 65 Ru ( 0.000000, 0.000000, 0.018934) 66 Ru ( 0.000000, 0.000000, 0.060167) 67 Ru ( 0.000000, 0.000000, -0.270380) 68 O ( 0.000000, 0.000000, -0.007466) 69 O ( 0.000000, 0.000000, -0.005833) 70 O ( 0.000000, 0.000000, 0.017509) 71 Ni ( 0.000000, 0.000000, -0.678290) 72 Ni ( 0.000000, 0.000000, -0.625995) 73 Ni ( 0.000000, 0.000000, 0.764807) 74 H ( 0.000000, 0.000000, -0.000065) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +397.954521 Potential: -553.385968 External: +0.000000 XC: -393.109332 Entropy (-ST): -0.372561 Local: +24.511841 -------------------------- Free energy: -524.401500 Extrapolated: -524.215219 Dipole-layer corrected work functions: 5.661402, 6.384819 eV Spin contamination: 4.319922 electrons Fermi level: -6.02311 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.10760 0.28140 -6.14043 0.30422 0 341 -6.04664 0.20518 -6.09100 0.26513 0 342 -5.96583 0.08042 -6.05916 0.22427 0 343 -5.95106 0.06380 -5.96831 0.08349 1 340 -6.11239 0.28546 -6.12519 0.29503 1 341 -6.07353 0.24424 -6.09049 0.26458 1 342 -5.98677 0.10863 -6.06460 0.23210 1 343 -5.96756 0.08256 -5.98923 0.11226 Gap: 0.057 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=343, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00038 0.03748 -0.35372 1 O -0.00005 0.01088 0.47271 2 O -0.56202 -0.00101 -0.70468 3 O 0.56104 -0.00099 -0.70430 4 O 0.00121 0.01347 -0.00233 5 O -0.00677 0.12628 0.42355 6 O 0.00835 -0.00122 -0.08313 7 O -0.00917 -0.00124 -0.08490 8 O -0.01002 0.02517 -0.00096 9 O 0.00037 -0.00521 0.04186 10 O 0.00539 -0.00165 0.00927 11 O -0.00827 -0.00055 0.00817 12 O 0.00093 -0.00413 -0.04225 13 O 0.02252 0.00146 0.01410 14 O -0.00044 -0.03773 -0.35387 15 O 0.00000 -0.00817 0.47008 16 O -0.47538 -0.02489 -0.68164 17 O 0.47572 -0.02511 -0.68172 18 O 0.00084 -0.00506 0.02009 19 O -0.00722 -0.13612 0.42491 20 O -0.00331 -0.00974 -0.07383 21 O 0.00331 -0.00809 -0.07477 22 O -0.00866 -0.03028 -0.01276 23 O 0.00082 0.00911 0.03139 24 O -0.00449 -0.00361 -0.01481 25 O 0.00616 -0.00360 -0.01742 26 O 0.00131 0.00604 -0.03990 27 O 0.02270 -0.01064 0.03219 28 O -0.00029 -0.00539 0.01899 29 O -0.00076 -0.00075 -0.34083 30 O 0.00015 -0.00189 0.43912 31 O -0.47298 0.02593 -0.68318 32 O 0.47326 0.02608 -0.68326 33 O 0.00237 -0.00600 0.01556 34 O -0.00646 0.00157 0.60736 35 O -0.00148 0.00947 -0.07459 36 O 0.00143 0.00787 -0.07539 37 O -0.00495 0.00571 0.03207 38 O -0.00412 -0.00209 0.03051 39 O -0.00405 0.00503 -0.01585 40 O 0.00327 0.00359 -0.01927 41 O -0.01168 -0.00166 0.02489 42 O 0.04065 0.01123 0.03407 43 O -0.01560 -0.00694 0.01908 44 O 0.00010 0.09367 1.34853 45 O 0.00012 -0.09201 1.35025 46 O -0.00014 -0.00063 1.47094 47 Ru 0.00008 -0.02041 1.70632 48 Ru 0.00026 -0.00209 -2.53667 49 Ru 0.00012 -0.04688 0.31282 50 Ru 0.00289 0.00122 -0.36289 51 Ru 0.00203 -0.00051 -0.00488 52 Ru 0.00116 -0.00594 0.01096 53 Ru 0.00424 -0.03420 0.00225 54 Ru -0.00393 -0.00131 -0.00052 55 Ru 0.00006 0.02255 1.70775 56 Ru -0.00023 -0.03661 -2.34662 57 Ru -0.00007 0.04144 0.30945 58 Ru 0.00240 0.16915 -0.30432 59 Ru 0.00297 0.00305 -0.00709 60 Ru -0.00050 -0.02405 -0.00061 61 Ru -0.00462 0.03204 0.00849 62 Ru -0.00046 -0.00210 1.68546 63 Ru -0.00014 0.03775 -2.34846 64 Ru -0.00026 0.00159 0.33464 65 Ru 0.00211 -0.16880 -0.30211 66 Ru -0.00196 -0.00089 -0.00471 67 Ru -0.00051 0.03050 0.00469 68 O 0.00092 -0.01489 -0.01564 69 O 0.00260 0.00023 -0.01368 70 O 0.02044 0.00081 0.00896 71 Ni -0.01075 0.00026 -0.00070 72 Ni -0.00810 -0.00470 -0.00513 73 Ni -0.00995 0.00487 -0.01223 74 H -0.02036 -0.00981 0.02000 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197157 -0.002188 20.159646 ( 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 0.001146 0.027184 23.346465 ( 0.0000, 0.0000, 0.0000) 9 O 3.193370 0.001530 22.709757 ( 0.0000, 0.0000, 0.0000) 10 O 1.247635 1.552940 21.412061 ( 0.0000, 0.0000, 0.0000) 11 O 5.142734 1.552979 21.413283 ( 0.0000, 0.0000, 0.0000) 12 O 0.004715 0.092699 25.825527 ( 0.0000, 0.0000, 0.0000) 13 O 4.412401 1.554335 24.659724 ( 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 3.197102 3.109178 20.159565 ( 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 0.001495 3.080654 23.346944 ( 0.0000, 0.0000, 0.0000) 23 O 3.192687 3.105166 22.705255 ( 0.0000, 0.0000, 0.0000) 24 O 1.240148 4.654879 21.415492 ( 0.0000, 0.0000, 0.0000) 25 O 5.152265 4.654377 21.417234 ( 0.0000, 0.0000, 0.0000) 26 O 0.004728 3.016312 25.825482 ( 0.0000, 0.0000, 0.0000) 27 O 4.400901 4.653693 24.640869 ( 0.0000, 0.0000, 0.0000) 28 O 1.995263 4.671113 24.667745 ( 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 3.197313 6.217408 20.159971 ( 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 -0.002324 6.215776 23.339778 ( 0.0000, 0.0000, 0.0000) 38 O 3.196298 6.217129 22.540289 ( 0.0000, 0.0000, 0.0000) 39 O 1.240048 7.778287 21.416025 ( 0.0000, 0.0000, 0.0000) 40 O 5.152553 7.778890 21.417743 ( 0.0000, 0.0000, 0.0000) 41 O -0.071787 6.211531 25.844004 ( 0.0000, 0.0000, 0.0000) 42 O 4.398745 7.774420 24.652110 ( 0.0000, 0.0000, 0.0000) 43 O 1.995893 7.760573 24.671789 ( 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 -0.001795 -0.006042 21.438063 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194076 1.553137 21.462148 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199827 -0.071981 24.935589 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004222 1.553937 24.718430 ( 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 -0.001819 3.113104 21.437591 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196249 4.629729 21.433228 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200874 3.175963 24.935566 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000620 6.216305 21.481835 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196279 7.804215 21.434089 ( 0.0000, 0.0000, 0.0000) 68 O 3.190619 3.051930 26.610578 ( 0.0000, 0.0000, 0.0000) 69 O 3.189415 0.061931 26.609676 ( 0.0000, 0.0000, 0.0000) 70 O 1.987026 1.554480 24.652761 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.005946 7.813942 24.601809 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.006854 4.616745 24.600426 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.209774 6.215160 24.469362 ( 0.0000, 0.0000, 1.1000) 74 H 0.708313 6.212253 26.430357 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:41:51 -3.30 +inf -526.021206 3 1 -0.0726 iter: 2 18:42:45 -2.15 -2.00 -547.004712 3 1 -1.0606 iter: 3 18:43:39 -2.38 -1.42 -524.200171 4 1 -0.3066 iter: 4 18:44:33 -3.20 -2.81 -524.201094 3 1 -0.3024 iter: 5 18:45:27 -3.74 -2.89 -524.186415 3 1 -0.3921 iter: 6 18:46:20 -4.37 -3.09 -524.183266 3 1 -0.4515 iter: 7 18:47:14 -4.36 -3.16 -524.184944 2 1 -0.4269 iter: 8 18:48:08 -4.42 -3.18 -524.183123 2 1 -0.6235 iter: 9 18:49:02 -4.76 -3.34 -524.183395 2 1 -0.4609 iter: 10 18:49:56 -4.78 -3.41 -524.190382 2 1 -0.5625 iter: 11 18:50:49 -4.49 -3.39 -524.205759 3 1 -0.8529 iter: 12 18:51:43 -4.58 -3.20 -524.187742 2 1 -0.4945 iter: 13 18:52:37 -5.14 -3.53 -524.191010 2 1 -0.4392 iter: 14 18:53:31 -4.79 -3.56 -524.202577 2 1 -0.4229 iter: 15 18:54:25 -4.87 -3.58 -524.192527 2 1 -0.5375 iter: 16 18:55:19 -5.26 -3.65 -524.196904 2 1 -0.6081 iter: 17 18:56:13 -4.97 -3.48 -524.201922 2 1 -0.8206 iter: 18 18:57:06 -5.09 -3.59 -524.196124 2 1 -0.6023 iter: 19 18:58:00 -5.12 -3.75 -524.202677 2 1 -0.7858 iter: 20 18:58:54 -4.36 -3.64 -524.220519 3 1 -1.1834 iter: 21 18:59:48 -4.36 -3.27 -524.203458 3 1 -0.7644 iter: 22 19:00:42 -5.40 -3.66 -524.205865 2 1 -0.8092 iter: 23 19:01:36 -4.97 -3.68 -524.217597 3 1 -0.9581 iter: 24 19:02:30 -4.66 -3.35 -524.202372 3 1 -0.7628 iter: 25 19:03:23 -4.43 -3.75 -524.194917 2 1 -0.6693 iter: 26 19:04:17 -5.44 -3.58 -524.196820 2 1 -0.7430 iter: 27 19:05:11 -5.48 -3.60 -524.200187 2 1 -0.8443 iter: 28 19:06:05 -5.05 -3.50 -524.208205 3 1 -1.0515 iter: 29 19:06:59 -5.27 -3.30 -524.199259 2 1 -0.8717 iter: 30 19:07:53 -5.07 -3.67 -524.195029 2 1 -0.6618 iter: 31 19:08:47 -4.82 -3.66 -524.203047 2 1 -0.9799 iter: 32 19:09:40 -4.82 -3.59 -524.205440 2 1 -1.0416 iter: 33 19:10:34 -4.69 -3.53 -524.220047 3 1 -1.2879 iter: 34 19:11:28 -4.25 -3.26 -524.196634 3 1 -0.8407 iter: 35 19:12:22 -3.64 -3.70 -524.169679 3 1 -0.1379 iter: 36 19:13:16 -3.76 -3.13 -524.196432 2 1 -0.8232 iter: 37 19:14:10 -4.37 -3.66 -524.199797 2 1 -0.8866 iter: 38 19:15:04 -5.34 -3.60 -524.194351 2 1 -0.7900 iter: 39 19:15:57 -5.42 -3.51 -524.192661 2 1 -0.8151 iter: 40 19:16:51 -5.07 -3.44 -524.198284 2 1 -0.8359 iter: 41 19:17:45 -5.11 -3.77 -524.200520 2 1 -0.8847 iter: 42 19:18:39 -4.74 -3.72 -524.207624 2 1 -1.0810 iter: 43 19:19:33 -4.33 -3.62 -524.223560 3 1 -1.3364 iter: 44 19:20:27 -4.18 -3.24 -524.200959 3 1 -0.9404 iter: 45 19:21:20 -4.01 -3.77 -524.192047 2 1 -0.7653 iter: 46 19:22:14 -5.08 -3.51 -524.198102 2 1 -0.8942 iter: 47 19:23:08 -4.79 -3.73 -524.205866 2 1 -1.0266 iter: 48 19:24:02 -5.63 -3.74 -524.204327 2 1 -0.9816 iter: 49 19:24:56 -4.90 -3.79 -524.210544 2 1 -1.1157 iter: 50 19:25:50 -4.49 -3.53 -524.218125 3 1 -1.1963 iter: 51 19:26:43 -4.57 -3.30 -524.207605 3 1 -1.0582 iter: 52 19:27:37 -4.48 -3.60 -524.205208 2 1 -1.0241 iter: 53 19:28:31 -4.89 -3.66 -524.212950 3 1 -1.0911 iter: 54 19:29:25 -5.38 -3.49 -524.209504 2 1 -1.0353 iter: 55 19:30:19 -5.64 -3.65 -524.210358 2 1 -0.9881 iter: 56 19:31:13 -4.95 -3.66 -524.212001 3 1 -1.2787 iter: 57 19:32:07 -5.28 -3.48 -524.209740 2 1 -1.1514 iter: 58 19:33:00 -5.52 -3.52 -524.211405 2 1 -1.1653 iter: 59 19:33:54 -5.82 -3.59 -524.210189 2 1 -1.1721 iter: 60 19:34:48 -5.92 -3.64 -524.209520 2 1 -1.1695 iter: 61 19:35:42 -5.79 -3.68 -524.210170 2 1 -1.1402 iter: 62 19:36:36 -6.13 -3.67 -524.208715 2 1 -1.1398 iter: 63 19:37:30 -5.94 -3.66 -524.210011 2 1 -1.1198 iter: 64 19:38:23 -5.74 -3.66 -524.208898 2 1 -1.1041 iter: 65 19:39:17 -5.64 -3.88 -524.210218 2 1 -1.0551 iter: 66 19:40:12 -5.38 -3.82 -524.207223 2 1 -1.2150 iter: 67 19:41:06 -5.85 -3.87 -524.207038 2 1 -1.1900 iter: 68 19:42:01 -6.06 -3.64 -524.207399 2 1 -1.2040 iter: 69 19:42:55 -6.11 -3.85 -524.207210 2 1 -1.1849 iter: 70 19:43:48 -6.33 -3.93 -524.207500 2 1 -1.1742 iter: 71 19:44:42 -6.46 -3.95 -524.206670 2 1 -1.1748 iter: 72 19:45:36 -6.30 -3.82 -524.206614 2 1 -1.1615 iter: 73 19:46:30 -6.60 -4.00 -524.206941 2 1 -1.1489 iter: 74 19:47:24 -6.56 -3.97 -524.206393 2 1 -1.1448 iter: 75 19:48:18 -5.63 -4.02 -524.205920 2 1 -1.1385 iter: 76 19:49:12 -5.60 -3.75 -524.206862 2 1 -1.1131 iter: 77 19:50:06 -6.14 -4.10 -524.205991 2 1 -1.1021 Converged after 77 iterations. Dipole moment: (-56.377159, -56.271013, -0.241425) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.133382) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.015534) 1 O ( 0.000000, 0.000000, -0.015135) 2 O ( 0.000000, 0.000000, -0.014354) 3 O ( 0.000000, 0.000000, -0.014324) 4 O ( 0.000000, 0.000000, -0.010220) 5 O ( 0.000000, 0.000000, 0.013492) 6 O ( 0.000000, 0.000000, 0.000228) 7 O ( 0.000000, 0.000000, 0.000243) 8 O ( 0.000000, 0.000000, -0.040734) 9 O ( 0.000000, 0.000000, -0.029617) 10 O ( 0.000000, 0.000000, -0.005710) 11 O ( 0.000000, 0.000000, -0.005182) 12 O ( 0.000000, 0.000000, 0.191486) 13 O ( 0.000000, 0.000000, 0.016058) 14 O ( 0.000000, 0.000000, -0.015272) 15 O ( 0.000000, 0.000000, -0.015155) 16 O ( 0.000000, 0.000000, -0.003682) 17 O ( 0.000000, 0.000000, -0.003627) 18 O ( 0.000000, 0.000000, -0.009543) 19 O ( 0.000000, 0.000000, 0.013356) 20 O ( 0.000000, 0.000000, 0.001988) 21 O ( 0.000000, 0.000000, 0.002141) 22 O ( 0.000000, 0.000000, -0.039688) 23 O ( 0.000000, 0.000000, -0.028296) 24 O ( 0.000000, 0.000000, -0.002392) 25 O ( 0.000000, 0.000000, -0.002744) 26 O ( 0.000000, 0.000000, 0.188471) 27 O ( 0.000000, 0.000000, 0.013065) 28 O ( 0.000000, 0.000000, 0.011662) 29 O ( 0.000000, 0.000000, -0.011726) 30 O ( 0.000000, 0.000000, -0.019633) 31 O ( 0.000000, 0.000000, -0.003722) 32 O ( 0.000000, 0.000000, -0.003673) 33 O ( 0.000000, 0.000000, 0.001193) 34 O ( 0.000000, 0.000000, 0.002408) 35 O ( 0.000000, 0.000000, 0.002014) 36 O ( 0.000000, 0.000000, 0.002170) 37 O ( 0.000000, 0.000000, -0.039127) 38 O ( 0.000000, 0.000000, 0.005738) 39 O ( 0.000000, 0.000000, -0.002607) 40 O ( 0.000000, 0.000000, -0.003045) 41 O ( 0.000000, 0.000000, -0.042914) 42 O ( 0.000000, 0.000000, 0.011779) 43 O ( 0.000000, 0.000000, 0.010087) 44 O ( 0.000000, 0.000000, -0.019727) 45 O ( 0.000000, 0.000000, -0.019830) 46 O ( 0.000000, 0.000000, -0.155538) 47 Ru ( 0.000000, 0.000000, -0.239907) 48 Ru ( 0.000000, 0.000000, 0.531968) 49 Ru ( 0.000000, 0.000000, 0.021169) 50 Ru ( 0.000000, 0.000000, 0.048458) 51 Ru ( 0.000000, 0.000000, -0.038800) 52 Ru ( 0.000000, 0.000000, -0.098986) 53 Ru ( 0.000000, 0.000000, 0.003079) 54 Ru ( 0.000000, 0.000000, 1.049316) 55 Ru ( 0.000000, 0.000000, -0.237884) 56 Ru ( 0.000000, 0.000000, -0.662952) 57 Ru ( 0.000000, 0.000000, 0.019460) 58 Ru ( 0.000000, 0.000000, 0.015705) 59 Ru ( 0.000000, 0.000000, -0.050312) 60 Ru ( 0.000000, 0.000000, -0.261131) 61 Ru ( 0.000000, 0.000000, 0.003060) 62 Ru ( 0.000000, 0.000000, 0.148310) 63 Ru ( 0.000000, 0.000000, -0.660930) 64 Ru ( 0.000000, 0.000000, 0.120878) 65 Ru ( 0.000000, 0.000000, 0.014278) 66 Ru ( 0.000000, 0.000000, 0.058485) 67 Ru ( 0.000000, 0.000000, -0.278799) 68 O ( 0.000000, 0.000000, -0.007621) 69 O ( 0.000000, 0.000000, -0.005927) 70 O ( 0.000000, 0.000000, 0.017658) 71 Ni ( 0.000000, 0.000000, -0.682556) 72 Ni ( 0.000000, 0.000000, -0.626698) 73 Ni ( 0.000000, 0.000000, 0.769912) 74 H ( 0.000000, 0.000000, -0.000072) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +397.359771 Potential: -552.833775 External: +0.000000 XC: -393.050898 Entropy (-ST): -0.383615 Local: +24.510718 -------------------------- Free energy: -524.397799 Extrapolated: -524.205991 Dipole-layer corrected work functions: 5.655821, 6.388284 eV Spin contamination: 3.962748 electrons Fermi level: -6.02205 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.09108 0.26636 -6.15274 0.31058 0 341 -6.01514 0.15516 -6.09556 0.27102 0 342 -5.96648 0.08254 -6.05664 0.22212 0 343 -5.94415 0.05798 -5.97555 0.09431 1 340 -6.10715 0.28193 -6.12561 0.29602 1 341 -6.04145 0.19859 -6.09645 0.27193 1 342 -5.98363 0.10560 -6.07128 0.24267 1 343 -5.95888 0.07346 -6.00456 0.13781 No gap Forces in eV/Ang: 0 O -0.00030 0.03337 -0.34672 1 O -0.00005 0.05310 0.42814 2 O -0.50860 -0.00049 -0.70164 3 O 0.50764 -0.00046 -0.70139 4 O 0.00071 0.02826 0.00994 5 O -0.00623 0.12635 0.41702 6 O -0.00189 -0.00082 -0.08517 7 O 0.00105 -0.00084 -0.08688 8 O -0.00758 0.04197 -0.01257 9 O 0.00089 -0.00248 0.03544 10 O 0.00292 -0.00209 0.00799 11 O -0.00446 -0.00083 0.00606 12 O 0.00113 -0.00351 -0.01425 13 O 0.02171 0.00207 0.00851 14 O -0.00036 -0.03360 -0.34679 15 O 0.00000 -0.05233 0.42927 16 O -0.49071 -0.01580 -0.68760 17 O 0.49102 -0.01607 -0.68772 18 O 0.00037 -0.02166 0.02746 19 O -0.00663 -0.13621 0.41882 20 O -0.00122 -0.00704 -0.06484 21 O 0.00125 -0.00538 -0.06570 22 O -0.00600 -0.04189 -0.02116 23 O 0.00035 0.00590 0.02654 24 O -0.00804 -0.00388 -0.00857 25 O 0.00975 -0.00340 -0.01062 26 O 0.00149 0.00858 -0.01467 27 O 0.01934 -0.01333 0.02829 28 O -0.00324 -0.00854 0.01676 29 O -0.00078 -0.00082 -0.34295 30 O 0.00020 0.00036 0.59375 31 O -0.49075 0.01617 -0.68761 32 O 0.49100 0.01638 -0.68773 33 O 0.00202 -0.00551 0.00248 34 O -0.00620 0.00156 0.59989 35 O 0.00007 0.00642 -0.06708 36 O -0.00008 0.00481 -0.06776 37 O -0.00630 0.00218 0.02812 38 O -0.00465 -0.00038 0.01820 39 O -0.00767 0.00582 -0.00924 40 O 0.00712 0.00407 -0.01199 41 O -0.02124 -0.00587 0.04010 42 O 0.02877 0.01197 0.03005 43 O -0.00995 -0.00542 0.01695 44 O 0.00007 -0.00284 1.45641 45 O 0.00005 0.00284 1.45515 46 O -0.00010 0.00060 1.38609 47 Ru 0.00004 -0.01773 1.70250 48 Ru 0.00041 0.00242 -2.35645 49 Ru 0.00007 -0.05855 0.30400 50 Ru 0.00262 0.00104 -0.35835 51 Ru -0.00115 -0.00140 -0.00641 52 Ru 0.00347 -0.00701 0.01893 53 Ru 0.01177 -0.01829 0.01661 54 Ru -0.01129 -0.00190 0.01419 55 Ru 0.00001 0.01745 1.70342 56 Ru -0.00028 0.01831 -2.42760 57 Ru -0.00014 0.05240 0.30290 58 Ru 0.00230 0.16476 -0.29908 59 Ru -0.00052 0.00448 -0.00743 60 Ru 0.00081 0.00939 0.00779 61 Ru 0.00296 0.01762 0.02582 62 Ru -0.00044 0.00022 1.71067 63 Ru -0.00021 -0.02087 -2.42663 64 Ru -0.00011 0.00238 0.34954 65 Ru 0.00198 -0.16419 -0.29780 66 Ru -0.00256 -0.00094 -0.01249 67 Ru 0.00098 -0.00290 0.01240 68 O 0.00090 -0.01840 -0.01223 69 O 0.00331 0.00515 -0.00901 70 O 0.01311 0.00112 0.00156 71 Ni -0.00920 0.01399 -0.00040 72 Ni -0.00672 -0.01813 -0.00412 73 Ni -0.00719 0.00317 -0.00684 74 H -0.01990 -0.01061 0.01933 Writing to Ni-ABC2-OH1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 5.428 5.427 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 340.102 340.102 0.7% | Hamiltonian: 14.079 0.009 0.0% | Atomic: 1.529 0.012 0.0% | XC Correction: 1.517 1.517 0.0% | Calculate atomic Hamiltonians: 0.182 0.182 0.0% | Communicate: 5.180 5.180 0.0% | Hartree integrate/restrict: 0.122 0.122 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.904 1.318 0.0% | Communicate bwd 0: 0.287 0.287 0.0% | Communicate bwd 1: 0.275 0.275 0.0% | Communicate fwd 0: 0.235 0.235 0.0% | Communicate fwd 1: 0.318 0.318 0.0% | fft: 0.212 0.212 0.0% | fft2: 0.258 0.258 0.0% | XC 3D grid: 4.139 4.139 0.0% | vbar: 0.014 0.014 0.0% | LCAO initialization: 11.758 0.724 0.0% | LCAO eigensolver: 2.512 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.825 1.825 0.0% | Orbital Layouts: 0.678 0.678 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.006 0.006 0.0% | LCAO to grid: 7.381 7.381 0.0% | Set positions (LCAO WFS): 1.140 0.916 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: 0.104 0.104 0.0% | mktci: 0.116 0.116 0.0% | Redistribute: 0.017 0.017 0.0% | SCF-cycle: 46389.290 1.979 0.0% | Davidson: 45549.175 8990.867 18.7% |------| Apply hamiltonian: 1128.837 1128.837 2.3% || Subspace diag: 6519.328 0.344 0.0% | calc_h_matrix: 2675.730 1717.423 3.6% || Apply hamiltonian: 958.307 958.307 2.0% || diagonalize: 303.876 303.876 0.6% | rotate_psi: 3539.378 3539.378 7.4% |--| calc. matrices: 18875.780 12187.714 25.3% |---------| Apply hamiltonian: 6688.067 6688.067 13.9% |-----| diagonalize: 2965.358 2965.358 6.2% |-| rotate_psi: 7069.006 7069.006 14.7% |-----| Density: 123.250 0.019 0.0% | Atomic density matrices: 17.002 17.002 0.0% | Mix: 7.273 7.273 0.0% | Multipole moments: 0.399 0.399 0.0% | Pseudo density: 98.556 98.537 0.2% | Symmetrize density: 0.020 0.020 0.0% | Hamiltonian: 592.984 0.347 0.0% | Atomic: 64.057 0.522 0.0% | XC Correction: 63.535 63.535 0.1% | Calculate atomic Hamiltonians: 7.554 7.554 0.0% | Communicate: 218.255 218.255 0.5% | Hartree integrate/restrict: 5.168 5.168 0.0% | Poisson: 122.747 56.233 0.1% | Communicate bwd 0: 12.182 12.182 0.0% | Communicate bwd 1: 11.627 11.627 0.0% | Communicate fwd 0: 9.789 9.789 0.0% | Communicate fwd 1: 13.330 13.330 0.0% | fft: 8.848 8.848 0.0% | fft2: 10.738 10.738 0.0% | XC 3D grid: 174.253 174.253 0.4% | vbar: 0.602 0.602 0.0% | Orthonormalize: 121.902 0.013 0.0% | calc_s_matrix: 19.664 19.664 0.0% | inverse-cholesky: 59.899 59.899 0.1% | projections: 0.002 0.002 0.0% | rotate_psi_s: 42.323 42.323 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1359.064 1359.064 2.8% || ------------------------------------------------------------------- Total: 48119.738 100.0% Memory usage: 721.36 MiB Date: Sat Sep 24 19:50:30 2022