___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node246.cluster Date: Mon Jun 13 23:59:06 2022 Arch: x86_64 Pid: 46653 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} 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 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization 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 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization 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 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2812540.840561 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 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: 4e-08 eV^2 Maximum number of iterations: 1500 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: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 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: 101.76 MiB Calculator: 231.49 MiB Density: 6.60 MiB Arrays: 2.10 MiB Localized functions: 3.92 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 223.06 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 MiB Projections: 0.51 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 1327 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197344 0.002884 20.164267 ( 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 -0.001722 0.014676 23.358093 ( 0.0000, 0.0000, 0.0000) 9 O 3.196384 0.005344 22.722111 ( 0.0000, 0.0000, 0.0000) 10 O 1.243712 1.550915 21.416875 ( 0.0000, 0.0000, 0.0000) 11 O 5.150268 1.551149 21.416779 ( 0.0000, 0.0000, 0.0000) 12 O -0.006660 0.072185 25.810662 ( 0.0000, 0.0000, 0.0000) 13 O 4.406521 1.553516 24.660230 ( 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 3.196877 3.102583 20.166013 ( 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 -0.001746 3.087174 23.355892 ( 0.0000, 0.0000, 0.0000) 23 O 3.194607 3.099727 22.717406 ( 0.0000, 0.0000, 0.0000) 24 O 1.245781 4.650686 21.409232 ( 0.0000, 0.0000, 0.0000) 25 O 5.146879 4.649916 21.408521 ( 0.0000, 0.0000, 0.0000) 26 O 4.409317 4.695498 24.571082 ( 0.0000, 0.0000, 0.0000) 27 O 1.977059 4.694353 24.568590 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196954 6.216629 20.178554 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003717 6.214926 23.299878 ( 0.0000, 0.0000, 0.0000) 37 O 3.195841 6.216387 22.633282 ( 0.0000, 0.0000, 0.0000) 38 O 1.245909 7.781593 21.410656 ( 0.0000, 0.0000, 0.0000) 39 O 5.147206 7.782187 21.409831 ( 0.0000, 0.0000, 0.0000) 40 O -0.003805 6.214376 25.709118 ( 0.0000, 0.0000, 0.0000) 41 O 4.409553 7.732599 24.577660 ( 0.0000, 0.0000, 0.0000) 42 O 1.978765 7.735330 24.574879 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000846 -0.004224 21.439639 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196988 1.551550 21.458774 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194183 -0.040978 24.854392 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003532 1.552595 24.740909 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000920 3.109080 21.438455 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196243 4.655461 21.446016 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001265 6.215803 21.447105 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196644 7.777537 21.447206 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193269 6.213446 24.933443 ( 0.0000, 0.0000, 0.0000) 67 O 3.181168 6.200927 26.608253 ( 0.0000, 0.0000, 0.0000) 68 O 3.199164 -0.043483 26.545231 ( 0.0000, 0.0000, 0.0000) 69 O 1.982337 1.552067 24.662754 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003656 7.731216 24.575308 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003848 4.697269 24.573657 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193349 3.143284 24.852528 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:01:11 +0.44 +inf -652.337675 3 1 +0.2003 iter: 2 00:02:14 -0.11 -1.10 -775.082576 33 1 +0.1260 iter: 3 00:03:17 -0.10 -1.04 -822.591348 3 1 +6.0193 iter: 4 00:04:20 -0.84 -0.87 -573.692905 34 1 +1.5382 iter: 5 00:05:23 -0.58 -1.19 -602.842586 31 1 +2.2308 iter: 6 00:06:25 -0.84 -1.17 -521.608198 33 1 +3.1599 iter: 7 00:07:28 -1.06 -1.40 -523.325226 38 1 +3.0563 iter: 8 00:08:31 -1.60 -1.39 -514.272145 37 1 +3.3620 iter: 9 00:09:34 -1.88 -1.50 -519.609760 4 1 +2.7063 iter: 10 00:10:36 -2.36 -1.43 -513.638858 4 1 +3.0236 iter: 11 00:11:38 -1.75 -1.54 -547.928848 3 1 +7.0532 iter: 12 00:12:41 -1.55 -1.31 -512.378022 2 1 +2.5093 iter: 13 00:13:44 -1.98 -1.60 -513.288592 3 1 +2.3141 iter: 14 00:14:47 -2.18 -1.64 -513.201156 4 1 +3.2024 iter: 15 00:15:50 -2.08 -1.71 -514.279436 34 1 +3.0895 iter: 16 00:16:53 -2.19 -1.67 -515.893013 3 1 +2.3795 iter: 17 00:17:56 -2.03 -1.68 -517.336681 4 1 +3.6869 iter: 18 00:18:59 -1.94 -1.75 -515.059621 4 1 +2.0830 iter: 19 00:20:02 -2.50 -1.82 -513.113308 3 1 +2.3436 iter: 20 00:21:05 -2.66 -2.00 -512.282368 3 1 +2.5740 iter: 21 00:22:08 -2.69 -2.12 -512.064148 4 1 +2.4717 iter: 22 00:23:10 -2.86 -2.17 -511.901898 4 1 +2.6743 iter: 23 00:24:13 -3.35 -2.34 -511.800055 3 1 +2.7085 iter: 24 00:25:16 -3.22 -2.37 -511.779488 3 1 +2.7258 iter: 25 00:26:19 -3.02 -2.33 -512.285811 3 1 +2.6988 iter: 26 00:27:22 -3.19 -2.17 -511.638126 3 1 +2.6936 iter: 27 00:28:25 -3.36 -2.54 -511.874726 3 1 +2.7083 iter: 28 00:29:27 -3.51 -2.35 -511.803520 3 1 +2.7013 iter: 29 00:30:30 -3.45 -2.41 -511.653844 3 1 +2.6446 iter: 30 00:31:32 -3.99 -2.75 -511.672520 2 1 +2.5750 iter: 31 00:32:34 -3.97 -2.75 -511.688596 3 1 +2.5683 iter: 32 00:33:37 -4.16 -2.64 -511.712269 2 1 +2.5455 iter: 33 00:34:40 -3.98 -2.59 -511.807461 3 1 +2.5108 iter: 34 00:35:43 -3.88 -2.50 -511.691138 3 1 +2.4413 iter: 35 00:36:46 -4.25 -2.84 -511.690585 3 1 +2.4381 iter: 36 00:37:49 -4.41 -2.99 -511.696053 3 1 +2.4347 iter: 37 00:38:52 -4.14 -3.00 -511.701564 3 1 +2.3970 iter: 38 00:39:55 -4.36 -3.02 -511.710899 3 1 +2.4302 iter: 39 00:40:58 -4.27 -2.91 -511.732469 3 1 +2.4648 iter: 40 00:42:01 -4.29 -2.98 -511.700346 3 1 +2.5085 iter: 41 00:43:04 -4.32 -3.26 -511.711240 3 1 +2.5138 iter: 42 00:44:06 -4.71 -3.14 -511.701668 3 1 +2.5022 iter: 43 00:45:10 -5.37 -3.39 -511.706928 3 1 +2.4854 iter: 44 00:46:13 -5.34 -3.40 -511.704172 3 1 +2.4732 iter: 45 00:47:16 -5.66 -3.55 -511.705590 2 1 +2.4698 iter: 46 00:48:19 -5.80 -3.57 -511.705511 2 1 +2.4702 iter: 47 00:49:22 -5.85 -3.45 -511.709081 2 1 +2.4649 iter: 48 00:50:25 -5.41 -3.50 -511.712232 2 1 +2.4666 iter: 49 00:51:27 -5.46 -3.66 -511.717967 3 1 +2.4703 iter: 50 00:52:30 -5.60 -3.57 -511.712816 3 1 +2.4658 iter: 51 00:53:33 -5.50 -3.66 -511.719834 3 1 +2.4537 iter: 52 00:54:36 -5.45 -3.85 -511.721599 2 1 +2.4441 iter: 53 00:55:39 -5.52 -3.91 -511.722343 2 1 +2.4455 iter: 54 00:56:42 -5.63 -3.88 -511.725679 2 1 +2.4466 iter: 55 00:57:45 -5.69 -3.89 -511.726151 2 1 +2.4519 iter: 56 00:58:48 -6.03 -3.73 -511.725629 2 1 +2.4564 iter: 57 00:59:51 -5.89 -3.87 -511.728389 2 1 +2.4556 iter: 58 01:00:52 -5.49 -3.86 -511.732039 2 1 +2.4606 iter: 59 01:01:55 -5.52 -4.02 -511.732559 2 1 +2.4736 iter: 60 01:02:58 -5.65 -3.89 -511.734817 2 1 +2.4863 iter: 61 01:04:01 -5.93 -4.16 -511.734689 2 1 +2.4960 iter: 62 01:05:04 -6.10 -4.13 -511.735687 2 1 +2.5045 iter: 63 01:06:07 -6.21 -4.09 -511.735705 2 1 +2.5142 iter: 64 01:07:09 -6.34 -4.05 -511.737113 2 1 +2.5262 iter: 65 01:08:12 -6.35 -4.35 -511.737622 2 1 +2.5399 iter: 66 01:09:15 -6.19 -4.22 -511.739344 2 1 +2.5601 iter: 67 01:10:17 -6.02 -4.39 -511.740394 2 1 +2.5804 iter: 68 01:11:21 -5.99 -4.48 -511.741670 2 1 +2.6022 iter: 69 01:12:23 -6.02 -4.54 -511.742578 2 1 +2.6247 iter: 70 01:13:26 -6.02 -4.46 -511.744306 2 1 +2.6475 iter: 71 01:14:29 -5.93 -4.48 -511.745776 2 1 +2.6763 iter: 72 01:15:32 -6.01 -4.44 -511.746265 2 1 +2.6935 iter: 73 01:16:35 -6.06 -4.41 -511.747511 2 1 +2.7076 iter: 74 01:17:38 -6.21 -4.42 -511.748723 2 1 +2.7240 iter: 75 01:18:41 -6.40 -4.35 -511.747984 2 1 +2.7263 iter: 76 01:19:44 -6.63 -4.33 -511.748502 2 1 +2.7324 iter: 77 01:20:47 -6.60 -4.26 -511.749325 2 1 +2.7471 iter: 78 01:21:49 -6.25 -4.24 -511.750772 2 1 +2.7721 iter: 79 01:22:52 -6.15 -4.12 -511.748469 2 1 +2.7654 iter: 80 01:23:55 -6.18 -3.99 -511.747848 2 1 +2.7517 iter: 81 01:24:58 -6.22 -4.23 -511.747221 2 1 +2.7441 iter: 82 01:26:01 -6.31 -4.23 -511.747910 2 1 +2.7517 iter: 83 01:27:04 -6.86 -4.25 -511.748680 2 1 +2.7547 iter: 84 01:28:06 -6.14 -4.24 -511.750442 2 1 +2.7777 iter: 85 01:29:09 -6.14 -4.44 -511.751871 2 1 +2.8027 iter: 86 01:30:12 -6.23 -4.29 -511.751533 2 1 +2.8057 iter: 87 01:31:14 -5.95 -4.20 -511.754709 2 1 +2.8454 iter: 88 01:32:17 -5.66 -4.32 -511.757814 2 1 +2.8980 iter: 89 01:33:20 -5.67 -4.24 -511.759630 2 1 +2.9267 iter: 90 01:34:23 -5.83 -4.33 -511.760320 2 1 +2.9458 iter: 91 01:35:26 -6.06 -4.28 -511.758741 2 1 +2.9485 iter: 92 01:36:29 -6.19 -4.20 -511.757034 2 1 +2.9346 iter: 93 01:37:32 -6.69 -4.17 -511.757198 2 1 +2.9325 iter: 94 01:38:35 -5.52 -4.19 -511.762717 2 1 +2.9919 iter: 95 01:39:38 -5.56 -3.93 -511.765788 2 1 +3.0298 iter: 96 01:40:40 -5.27 -4.12 -511.772512 2 1 +3.1072 iter: 97 01:41:43 -5.17 -4.24 -511.775133 2 1 +3.1545 iter: 98 01:42:46 -5.41 -4.17 -511.775625 2 1 +3.1798 iter: 99 01:43:49 -5.42 -3.99 -511.771042 3 1 +3.1511 iter: 100 01:44:52 -5.41 -4.05 -511.765695 2 1 +3.1026 iter: 101 01:45:55 -5.71 -4.01 -511.766220 2 1 +3.0862 iter: 102 01:46:58 -5.92 -4.13 -511.767147 2 1 +3.0767 iter: 103 01:48:01 -5.51 -4.18 -511.760355 2 1 +3.0070 iter: 104 01:49:04 -5.13 -4.09 -511.752257 2 1 +2.9157 iter: 105 01:50:06 -4.94 -3.94 -511.761854 2 1 +2.9847 iter: 106 01:51:08 -4.49 -3.91 -511.779796 2 1 +3.1714 iter: 107 01:52:12 -4.72 -3.64 -511.778497 2 1 +3.2250 iter: 108 01:53:14 -5.02 -4.17 -511.780345 2 1 +3.2617 iter: 109 01:54:17 -5.29 -4.11 -511.782034 2 1 +3.2913 iter: 110 01:55:20 -5.33 -3.77 -511.775568 2 1 +3.2422 iter: 111 01:56:23 -5.75 -3.58 -511.774825 2 1 +3.2160 iter: 112 01:57:26 -5.95 -3.59 -511.773710 2 1 +3.1898 iter: 113 01:58:28 -5.12 -3.61 -511.783479 2 1 +3.3078 iter: 114 01:59:31 -4.55 -3.48 -511.795155 3 1 +3.4955 iter: 115 02:00:34 -4.30 -3.96 -511.802971 2 1 +3.6774 iter: 116 02:01:37 -4.39 -3.82 -511.807708 2 1 +3.7581 iter: 117 02:02:39 -4.76 -3.74 -511.807528 2 1 +3.7314 iter: 118 02:03:42 -5.22 -3.61 -511.805524 2 1 +3.6929 iter: 119 02:04:45 -5.31 -3.63 -511.802176 2 1 +3.6423 iter: 120 02:05:47 -5.72 -3.59 -511.803261 2 1 +3.6243 iter: 121 02:06:51 -5.33 -3.75 -511.800736 3 1 +3.5432 iter: 122 02:07:53 -4.58 -3.70 -511.779020 2 1 +3.3583 iter: 123 02:08:56 -4.69 -3.50 -511.779545 2 1 +3.2688 iter: 124 02:09:59 -4.64 -3.75 -511.792303 2 1 +3.4104 iter: 125 02:11:02 -4.95 -3.96 -511.797048 2 1 +3.4734 iter: 126 02:12:04 -5.18 -4.12 -511.799689 2 1 +3.5255 iter: 127 02:13:06 -5.61 -3.99 -511.798809 2 1 +3.5242 iter: 128 02:14:09 -6.00 -3.93 -511.798029 2 1 +3.5200 iter: 129 02:15:12 -6.46 -3.87 -511.797373 2 1 +3.4995 iter: 130 02:16:14 -5.89 -4.03 -511.798593 2 1 +3.4944 iter: 131 02:17:17 -5.98 -3.94 -511.799958 2 1 +3.5021 iter: 132 02:18:20 -6.04 -4.23 -511.800912 2 1 +3.5089 iter: 133 02:19:23 -6.21 -4.29 -511.801243 2 1 +3.5167 iter: 134 02:20:26 -6.21 -4.22 -511.803081 2 1 +3.5334 iter: 135 02:21:29 -6.30 -4.38 -511.803245 2 1 +3.5397 iter: 136 02:22:32 -6.65 -4.38 -511.803439 2 1 +3.5407 iter: 137 02:23:36 -7.09 -4.33 -511.803313 2 1 +3.5388 iter: 138 02:24:38 -7.25 -4.31 -511.802760 2 1 +3.5377 iter: 139 02:25:41 -7.66 -4.38 -511.802900 2 1 +3.5421 Converged after 139 iterations. Dipole moment: (-54.535512, -49.645822, -0.208423) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.494125) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004558) 1 O ( 0.000000, 0.000000, 0.022539) 2 O ( 0.000000, 0.000000, -0.001920) 3 O ( 0.000000, 0.000000, -0.001917) 4 O ( 0.000000, 0.000000, -0.005513) 5 O ( 0.000000, 0.000000, 0.001810) 6 O ( 0.000000, 0.000000, -0.000398) 7 O ( 0.000000, 0.000000, -0.000395) 8 O ( 0.000000, 0.000000, -0.002480) 9 O ( 0.000000, 0.000000, -0.009218) 10 O ( 0.000000, 0.000000, 0.002119) 11 O ( 0.000000, 0.000000, 0.002092) 12 O ( 0.000000, 0.000000, -0.174336) 13 O ( 0.000000, 0.000000, 0.009859) 14 O ( 0.000000, 0.000000, 0.002502) 15 O ( 0.000000, 0.000000, 0.021254) 16 O ( 0.000000, 0.000000, -0.001658) 17 O ( 0.000000, 0.000000, -0.001660) 18 O ( 0.000000, 0.000000, -0.002452) 19 O ( 0.000000, 0.000000, -0.007083) 20 O ( 0.000000, 0.000000, -0.000480) 21 O ( 0.000000, 0.000000, -0.000487) 22 O ( 0.000000, 0.000000, 0.013090) 23 O ( 0.000000, 0.000000, 0.101934) 24 O ( 0.000000, 0.000000, 0.001661) 25 O ( 0.000000, 0.000000, 0.001727) 26 O ( 0.000000, 0.000000, 0.017937) 27 O ( 0.000000, 0.000000, 0.017893) 28 O ( 0.000000, 0.000000, 0.002116) 29 O ( 0.000000, 0.000000, 0.021491) 30 O ( 0.000000, 0.000000, -0.001114) 31 O ( 0.000000, 0.000000, -0.001112) 32 O ( 0.000000, 0.000000, 0.000318) 33 O ( 0.000000, 0.000000, 0.002228) 34 O ( 0.000000, 0.000000, 0.000181) 35 O ( 0.000000, 0.000000, 0.000175) 36 O ( 0.000000, 0.000000, 0.086932) 37 O ( 0.000000, 0.000000, -0.005694) 38 O ( 0.000000, 0.000000, -0.001815) 39 O ( 0.000000, 0.000000, -0.001768) 40 O ( 0.000000, 0.000000, 0.170441) 41 O ( 0.000000, 0.000000, 0.004621) 42 O ( 0.000000, 0.000000, 0.004506) 43 O ( 0.000000, 0.000000, 0.107863) 44 O ( 0.000000, 0.000000, 0.117582) 45 O ( 0.000000, 0.000000, 0.102459) 46 Ru ( 0.000000, 0.000000, -0.017816) 47 Ru ( 0.000000, 0.000000, 0.484100) 48 Ru ( 0.000000, 0.000000, -0.046956) 49 Ru ( 0.000000, 0.000000, 0.009745) 50 Ru ( 0.000000, 0.000000, 0.008885) 51 Ru ( 0.000000, 0.000000, 0.027392) 52 Ru ( 0.000000, 0.000000, 0.053878) 53 Ru ( 0.000000, 0.000000, -0.618173) 54 Ru ( 0.000000, 0.000000, -0.047929) 55 Ru ( 0.000000, 0.000000, 0.459089) 56 Ru ( 0.000000, 0.000000, -0.049335) 57 Ru ( 0.000000, 0.000000, 0.008652) 58 Ru ( 0.000000, 0.000000, 0.070982) 59 Ru ( 0.000000, 0.000000, 0.064913) 60 Ru ( 0.000000, 0.000000, -0.017448) 61 Ru ( 0.000000, 0.000000, 0.343996) 62 Ru ( 0.000000, 0.000000, -0.039759) 63 Ru ( 0.000000, 0.000000, 0.020776) 64 Ru ( 0.000000, 0.000000, -0.091908) 65 Ru ( 0.000000, 0.000000, -0.064900) 66 Ru ( 0.000000, 0.000000, 0.030448) 67 O ( 0.000000, 0.000000, 0.012238) 68 O ( 0.000000, 0.000000, 0.022073) 69 O ( 0.000000, 0.000000, 0.010104) 70 Ni ( 0.000000, 0.000000, 0.299734) 71 Ni ( 0.000000, 0.000000, 0.537779) 72 Ni ( 0.000000, 0.000000, 1.060511) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +373.069592 Potential: -527.223854 External: +0.000000 XC: -380.544738 Entropy (-ST): -1.694219 Local: +23.743210 -------------------------- Free energy: -512.650009 Extrapolated: -511.802900 Dipole-layer corrected work functions: 5.658043, 6.290381 eV Spin contamination: 1.525836 electrons Fermi level: -5.97421 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13407 0.27727 -5.97302 0.16567 0 338 -6.09951 0.25927 -5.91473 0.11851 0 339 -6.06235 0.23570 -5.87135 0.08779 0 340 -6.01713 0.20190 -5.86706 0.08504 1 337 -6.12631 0.27356 -5.92906 0.12967 1 338 -6.10034 0.25975 -5.91030 0.11515 1 339 -6.01881 0.20323 -5.87366 0.08928 1 340 -5.99980 0.18788 -5.84698 0.07295 Gap: 0.006 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00009 0.02936 -0.35744 1 O 0.00003 -0.02444 0.38548 2 O -0.47892 -0.00351 -0.67362 3 O 0.47895 -0.00346 -0.67353 4 O -0.00145 0.13365 -0.13241 5 O -0.00091 -0.14745 0.50969 6 O -0.02594 0.00079 -0.07499 7 O 0.02575 0.00038 -0.07633 8 O 0.00128 -0.03083 0.26252 9 O -0.00008 -0.01688 -0.17097 10 O -0.06370 0.02674 -0.06534 11 O 0.06397 0.02522 -0.06480 12 O -0.01416 0.39438 0.05483 13 O 0.44222 0.27195 0.83312 14 O -0.00005 -0.03292 -0.38476 15 O 0.00042 0.01796 0.43072 16 O -0.47196 -0.00071 -0.67038 17 O 0.47195 -0.00073 -0.67035 18 O -0.00033 0.01046 0.13115 19 O -0.00121 -0.11019 0.42214 20 O -0.04944 -0.00198 -0.04254 21 O 0.04905 -0.00199 -0.04393 22 O 0.00070 -0.19417 1.50222 23 O 0.00131 0.05751 -1.38558 24 O -0.07469 0.01143 -0.05184 25 O 0.07150 0.01191 -0.05106 26 O 0.15130 -0.02130 0.87082 27 O -0.14954 -0.01487 0.86707 28 O 0.00006 -0.03168 -0.35801 29 O 0.00048 0.00990 0.38673 30 O -0.45654 0.00315 -0.67161 31 O 0.45658 0.00309 -0.67156 32 O -0.00364 -0.10584 -0.14623 33 O -0.00232 0.07453 0.46402 34 O -0.03212 -0.00114 -0.05275 35 O 0.03210 -0.00076 -0.05371 36 O 0.00472 0.41545 -0.76066 37 O 0.00050 0.01557 -0.10299 38 O 0.06480 -0.02707 -0.02955 39 O -0.06803 -0.02697 -0.02813 40 O 0.00136 -0.12551 0.00220 41 O 0.18425 0.03994 0.00037 42 O -0.18157 0.03861 0.00071 43 O 0.00005 0.02552 1.48760 44 O 0.00006 -0.00451 1.47872 45 O 0.00010 -0.02303 1.49051 46 Ru 0.00003 0.00763 1.66263 47 Ru -0.00020 -0.00809 -2.46763 48 Ru -0.00031 0.02038 0.38373 49 Ru 0.00051 0.07446 -0.29313 50 Ru -0.00113 0.63824 0.03375 51 Ru -0.00075 0.04992 0.73502 52 Ru 0.00137 1.17466 -0.02480 53 Ru -0.00132 -1.98385 -1.74033 54 Ru 0.00003 -0.00247 1.67230 55 Ru -0.00042 0.01721 -2.44015 56 Ru -0.00121 -0.04534 0.37873 57 Ru 0.00035 0.01217 -0.33247 58 Ru -0.00062 0.01084 -0.13353 59 Ru 0.00069 -0.06832 0.69872 60 Ru 0.00002 -0.00585 1.65386 61 Ru -0.00024 -0.00769 -2.38262 62 Ru -0.00131 0.01355 0.42092 63 Ru 0.00005 -0.02133 -0.31946 64 Ru -0.00122 -0.09221 0.28363 65 Ru 0.00000 -0.02740 0.14366 66 Ru -0.00050 -1.34214 -0.10024 67 O 0.00474 0.14275 0.14116 68 O -0.00334 -0.15197 0.19322 69 O -0.42345 0.27601 0.84625 70 Ni 0.00187 -0.05454 0.13200 71 Ni 0.00741 0.86166 -0.26520 72 Ni 0.00493 -0.16713 -2.41396 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197324 0.004793 20.162375 ( 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 -0.001704 0.014236 23.361844 ( 0.0000, 0.0000, 0.0000) 9 O 3.196383 0.005102 22.719669 ( 0.0000, 0.0000, 0.0000) 10 O 1.242802 1.551297 21.415942 ( 0.0000, 0.0000, 0.0000) 11 O 5.151182 1.551509 21.415854 ( 0.0000, 0.0000, 0.0000) 12 O -0.006862 0.077819 25.811445 ( 0.0000, 0.0000, 0.0000) 13 O 4.412839 1.557401 24.672131 ( 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 3.196873 3.102733 20.167886 ( 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 -0.001736 3.084400 23.377352 ( 0.0000, 0.0000, 0.0000) 23 O 3.194626 3.100549 22.697612 ( 0.0000, 0.0000, 0.0000) 24 O 1.244714 4.650849 21.408492 ( 0.0000, 0.0000, 0.0000) 25 O 5.147900 4.650086 21.407792 ( 0.0000, 0.0000, 0.0000) 26 O 4.411479 4.695194 24.583522 ( 0.0000, 0.0000, 0.0000) 27 O 1.974923 4.694141 24.580976 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196902 6.215117 20.176465 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003650 6.220861 23.289012 ( 0.0000, 0.0000, 0.0000) 37 O 3.195848 6.216609 22.631811 ( 0.0000, 0.0000, 0.0000) 38 O 1.246835 7.781206 21.410234 ( 0.0000, 0.0000, 0.0000) 39 O 5.146234 7.781802 21.409430 ( 0.0000, 0.0000, 0.0000) 40 O -0.003786 6.212583 25.709149 ( 0.0000, 0.0000, 0.0000) 41 O 4.412185 7.733169 24.577665 ( 0.0000, 0.0000, 0.0000) 42 O 1.976171 7.735881 24.574890 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000862 0.004894 21.440121 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196977 1.552263 21.469274 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194203 -0.024198 24.854038 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003551 1.524254 24.716047 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000929 3.109235 21.436547 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196253 4.654485 21.455997 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001282 6.214485 21.451157 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196644 7.777146 21.449258 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193262 6.194273 24.932011 ( 0.0000, 0.0000, 0.0000) 67 O 3.181236 6.202966 26.610269 ( 0.0000, 0.0000, 0.0000) 68 O 3.199116 -0.045654 26.547991 ( 0.0000, 0.0000, 0.0000) 69 O 1.976287 1.556010 24.674843 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003629 7.730437 24.577194 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003742 4.709578 24.569868 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193419 3.140896 24.818043 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:28:14 -1.67 +inf -513.186995 3 1 +3.2124 iter: 2 02:29:17 -1.50 -2.13 -591.413863 36 1 +0.2866 iter: 3 02:30:19 -1.70 -1.26 -512.335004 36 1 +2.3898 iter: 4 02:31:22 -2.42 -2.34 -512.271957 3 1 +3.2768 iter: 5 02:32:26 -3.10 -2.57 -512.167080 4 1 +3.3656 iter: 6 02:33:29 -3.56 -2.92 -512.159358 3 1 +3.4456 iter: 7 02:34:32 -3.74 -3.07 -512.179149 3 1 +3.4340 iter: 8 02:35:36 -4.34 -2.88 -512.150604 3 1 +3.5460 iter: 9 02:36:39 -4.66 -3.18 -512.167714 2 1 +3.5438 iter: 10 02:37:42 -4.85 -3.04 -512.151510 3 1 +3.5563 iter: 11 02:38:45 -4.66 -3.25 -512.154774 2 1 +3.5817 iter: 12 02:39:48 -5.10 -3.25 -512.154542 3 1 +3.5901 iter: 13 02:40:51 -5.16 -3.14 -512.154624 2 1 +3.6104 iter: 14 02:41:54 -5.16 -3.13 -512.162391 3 1 +3.5344 iter: 15 02:42:57 -4.78 -3.14 -512.153605 2 1 +3.5987 iter: 16 02:44:00 -4.93 -3.60 -512.154983 2 1 +3.5963 iter: 17 02:45:03 -5.27 -3.65 -512.154389 2 1 +3.6009 iter: 18 02:46:06 -5.31 -3.72 -512.157705 2 1 +3.6088 iter: 19 02:47:09 -5.74 -3.77 -512.155767 2 1 +3.6184 iter: 20 02:48:11 -6.03 -3.94 -512.158152 2 1 +3.6163 iter: 21 02:49:14 -6.33 -3.72 -512.156889 2 1 +3.6261 iter: 22 02:50:17 -6.47 -3.88 -512.156843 2 1 +3.6262 iter: 23 02:51:20 -6.88 -3.87 -512.156704 2 1 +3.6285 iter: 24 02:52:23 -7.22 -3.91 -512.156980 2 1 +3.6275 iter: 25 02:53:26 -6.23 -3.86 -512.154720 2 1 +3.6271 iter: 26 02:54:29 -6.03 -3.80 -512.159153 2 1 +3.6177 iter: 27 02:55:32 -6.19 -3.70 -512.156830 2 1 +3.6291 iter: 28 02:56:35 -6.36 -4.05 -512.155981 2 1 +3.6318 iter: 29 02:57:38 -6.36 -3.95 -512.157863 2 1 +3.6370 iter: 30 02:58:42 -6.20 -4.15 -512.157586 2 1 +3.6509 iter: 31 02:59:45 -6.37 -4.11 -512.158376 2 1 +3.6536 iter: 32 03:00:47 -6.52 -4.37 -512.158667 2 1 +3.6568 iter: 33 03:01:51 -6.47 -4.39 -512.158837 2 1 +3.6581 iter: 34 03:02:53 -6.66 -4.53 -512.158964 2 1 +3.6608 iter: 35 03:03:56 -7.04 -4.42 -512.158841 2 1 +3.6608 iter: 36 03:04:59 -7.41 -4.29 -512.158972 2 1 +3.6624 Converged after 36 iterations. Dipole moment: (-54.517090, -51.517563, -0.215737) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.651876) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003199) 1 O ( 0.000000, 0.000000, 0.024047) 2 O ( 0.000000, 0.000000, -0.005336) 3 O ( 0.000000, 0.000000, -0.005334) 4 O ( 0.000000, 0.000000, -0.007028) 5 O ( 0.000000, 0.000000, 0.001845) 6 O ( 0.000000, 0.000000, -0.000786) 7 O ( 0.000000, 0.000000, -0.000782) 8 O ( 0.000000, 0.000000, -0.001522) 9 O ( 0.000000, 0.000000, -0.007358) 10 O ( 0.000000, 0.000000, 0.002060) 11 O ( 0.000000, 0.000000, 0.002037) 12 O ( 0.000000, 0.000000, -0.142296) 13 O ( 0.000000, 0.000000, 0.015243) 14 O ( 0.000000, 0.000000, 0.001263) 15 O ( 0.000000, 0.000000, 0.022547) 16 O ( 0.000000, 0.000000, -0.004975) 17 O ( 0.000000, 0.000000, -0.004976) 18 O ( 0.000000, 0.000000, -0.003929) 19 O ( 0.000000, 0.000000, -0.005665) 20 O ( 0.000000, 0.000000, -0.000801) 21 O ( 0.000000, 0.000000, -0.000808) 22 O ( 0.000000, 0.000000, 0.011246) 23 O ( 0.000000, 0.000000, 0.091378) 24 O ( 0.000000, 0.000000, 0.001566) 25 O ( 0.000000, 0.000000, 0.001623) 26 O ( 0.000000, 0.000000, 0.019788) 27 O ( 0.000000, 0.000000, 0.019716) 28 O ( 0.000000, 0.000000, 0.000890) 29 O ( 0.000000, 0.000000, 0.022902) 30 O ( 0.000000, 0.000000, -0.004306) 31 O ( 0.000000, 0.000000, -0.004303) 32 O ( 0.000000, 0.000000, -0.000765) 33 O ( 0.000000, 0.000000, 0.002515) 34 O ( 0.000000, 0.000000, -0.000184) 35 O ( 0.000000, 0.000000, -0.000188) 36 O ( 0.000000, 0.000000, 0.085015) 37 O ( 0.000000, 0.000000, -0.006977) 38 O ( 0.000000, 0.000000, -0.001613) 39 O ( 0.000000, 0.000000, -0.001568) 40 O ( 0.000000, 0.000000, 0.162899) 41 O ( 0.000000, 0.000000, 0.004434) 42 O ( 0.000000, 0.000000, 0.004315) 43 O ( 0.000000, 0.000000, 0.126964) 44 O ( 0.000000, 0.000000, 0.131594) 45 O ( 0.000000, 0.000000, 0.121290) 46 Ru ( 0.000000, 0.000000, -0.066449) 47 Ru ( 0.000000, 0.000000, 0.544696) 48 Ru ( 0.000000, 0.000000, -0.065015) 49 Ru ( 0.000000, 0.000000, 0.017423) 50 Ru ( 0.000000, 0.000000, 0.002256) 51 Ru ( 0.000000, 0.000000, 0.009248) 52 Ru ( 0.000000, 0.000000, 0.038346) 53 Ru ( 0.000000, 0.000000, -0.479216) 54 Ru ( 0.000000, 0.000000, -0.099638) 55 Ru ( 0.000000, 0.000000, 0.514220) 56 Ru ( 0.000000, 0.000000, -0.066242) 57 Ru ( 0.000000, 0.000000, 0.020230) 58 Ru ( 0.000000, 0.000000, 0.055004) 59 Ru ( 0.000000, 0.000000, 0.047226) 60 Ru ( 0.000000, 0.000000, -0.062054) 61 Ru ( 0.000000, 0.000000, 0.458965) 62 Ru ( 0.000000, 0.000000, -0.058867) 63 Ru ( 0.000000, 0.000000, 0.028928) 64 Ru ( 0.000000, 0.000000, -0.093451) 65 Ru ( 0.000000, 0.000000, -0.059798) 66 Ru ( 0.000000, 0.000000, 0.024446) 67 O ( 0.000000, 0.000000, 0.006249) 68 O ( 0.000000, 0.000000, 0.012048) 69 O ( 0.000000, 0.000000, 0.015436) 70 Ni ( 0.000000, 0.000000, 0.327098) 71 Ni ( 0.000000, 0.000000, 0.562540) 72 Ni ( 0.000000, 0.000000, 1.027183) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +375.346966 Potential: -529.197040 External: +0.000000 XC: -381.247873 Entropy (-ST): -1.675453 Local: +23.776701 -------------------------- Free energy: -512.996699 Extrapolated: -512.158972 Dipole-layer corrected work functions: 5.655290, 6.309818 eV Spin contamination: 1.553223 electrons Fermi level: -5.98255 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13449 0.27348 -5.97516 0.16051 0 338 -6.11192 0.26159 -5.92025 0.11636 0 339 -6.05993 0.22811 -5.88442 0.09087 0 340 -6.02273 0.19970 -5.86376 0.07788 1 337 -6.13129 0.27189 -5.93398 0.12696 1 338 -6.10817 0.25946 -5.90987 0.10863 1 339 -6.01883 0.19657 -5.86618 0.07933 1 340 -6.00754 0.18738 -5.85268 0.07146 Gap: 0.013 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00010 0.03698 -0.36165 1 O 0.00006 -0.02161 0.39982 2 O -0.48160 -0.00438 -0.67287 3 O 0.48163 -0.00433 -0.67278 4 O -0.00082 0.11692 -0.05003 5 O -0.00097 -0.11309 0.52973 6 O -0.02779 0.00256 -0.08128 7 O 0.02759 0.00216 -0.08267 8 O 0.00033 -0.06507 0.17137 9 O -0.00003 0.01307 -0.02875 10 O -0.04576 0.07976 -0.00830 11 O 0.04568 0.07861 -0.00686 12 O -0.02002 0.11222 0.12648 13 O 0.31969 0.17641 0.65271 14 O -0.00005 -0.03317 -0.38822 15 O 0.00043 0.01858 0.42926 16 O -0.47369 0.00021 -0.66946 17 O 0.47370 0.00019 -0.66942 18 O -0.00092 0.01346 0.16661 19 O -0.00131 -0.11691 0.41141 20 O -0.05140 -0.00326 -0.04924 21 O 0.05101 -0.00329 -0.05069 22 O 0.00013 -0.19795 1.15665 23 O 0.01216 0.03683 -1.07426 24 O -0.06729 -0.00809 -0.00454 25 O 0.06366 -0.00874 -0.00289 26 O 0.14761 -0.10226 0.74104 27 O -0.15559 -0.10948 0.72427 28 O 0.00005 -0.03207 -0.35711 29 O 0.00051 0.00485 0.39779 30 O -0.46543 0.00311 -0.67123 31 O 0.46547 0.00305 -0.67118 32 O -0.00444 -0.11745 -0.09324 33 O -0.00242 0.07451 0.47289 34 O -0.02995 -0.00152 -0.05886 35 O 0.02991 -0.00111 -0.05990 36 O 0.01521 0.36212 -0.54391 37 O 0.00142 -0.02396 0.04290 38 O 0.03128 0.02899 -0.01751 39 O -0.03599 0.02892 -0.01783 40 O -0.00131 -0.06437 -0.03994 41 O 0.10325 0.02694 0.04854 42 O -0.10486 0.03407 0.04842 43 O 0.00005 0.01803 1.49156 44 O 0.00006 -0.00535 1.49145 45 O 0.00009 -0.01485 1.49642 46 Ru 0.00003 0.00616 1.66401 47 Ru -0.00019 -0.00784 -2.47181 48 Ru -0.00042 0.02517 0.41516 49 Ru 0.00055 0.06396 -0.27885 50 Ru -0.00076 0.29498 -0.12855 51 Ru -0.00049 -0.11998 0.32000 52 Ru 0.00215 0.67156 0.14616 53 Ru -0.00189 -1.36242 -1.49709 54 Ru 0.00002 -0.00201 1.67202 55 Ru -0.00042 0.01757 -2.44315 56 Ru -0.00127 -0.04359 0.43265 57 Ru 0.00041 0.03038 -0.32222 58 Ru -0.00056 0.04706 -0.07643 59 Ru 0.00001 0.10005 0.29416 60 Ru 0.00003 -0.00492 1.65284 61 Ru -0.00025 -0.00803 -2.40576 62 Ru -0.00148 0.01457 0.44980 63 Ru 0.00011 -0.04109 -0.30463 64 Ru -0.00068 0.01148 0.00203 65 Ru -0.00031 -0.00580 -0.00018 66 Ru -0.00133 -0.63039 0.07830 67 O 0.00922 0.12443 -0.02135 68 O -0.00317 -0.15577 0.06378 69 O -0.30631 0.18484 0.63832 70 Ni 0.00112 -0.05296 0.17073 71 Ni 0.00376 0.73764 -0.19828 72 Ni 0.00561 -0.08480 -2.18372 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197307 0.006942 20.161302 ( 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 -0.001696 0.013129 23.365130 ( 0.0000, 0.0000, 0.0000) 9 O 3.196383 0.005277 22.718858 ( 0.0000, 0.0000, 0.0000) 10 O 1.241937 1.552631 21.415675 ( 0.0000, 0.0000, 0.0000) 11 O 5.152046 1.552821 21.415611 ( 0.0000, 0.0000, 0.0000) 12 O -0.007212 0.080426 25.813586 ( 0.0000, 0.0000, 0.0000) 13 O 4.418871 1.560787 24.684305 ( 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 3.196857 3.102970 20.170827 ( 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 -0.001732 3.080828 23.398978 ( 0.0000, 0.0000, 0.0000) 23 O 3.194824 3.101257 22.677546 ( 0.0000, 0.0000, 0.0000) 24 O 1.243482 4.650743 21.408313 ( 0.0000, 0.0000, 0.0000) 25 O 5.149068 4.649970 21.407641 ( 0.0000, 0.0000, 0.0000) 26 O 4.414156 4.693510 24.597189 ( 0.0000, 0.0000, 0.0000) 27 O 1.972121 4.692354 24.594367 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196823 6.213016 20.174671 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003396 6.227519 23.278731 ( 0.0000, 0.0000, 0.0000) 37 O 3.195872 6.216257 22.632288 ( 0.0000, 0.0000, 0.0000) 38 O 1.247469 7.781616 21.409893 ( 0.0000, 0.0000, 0.0000) 39 O 5.145518 7.782211 21.409086 ( 0.0000, 0.0000, 0.0000) 40 O -0.003804 6.211293 25.708513 ( 0.0000, 0.0000, 0.0000) 41 O 4.414218 7.733683 24.578444 ( 0.0000, 0.0000, 0.0000) 42 O 1.974118 7.736506 24.575668 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000876 0.010931 21.438128 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196967 1.550442 21.475911 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194240 -0.011022 24.856331 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003584 1.498342 24.688474 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000939 3.110012 21.435048 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196254 4.655949 21.462146 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001295 6.214481 21.451770 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196639 7.776997 21.449549 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193240 6.181415 24.933061 ( 0.0000, 0.0000, 0.0000) 67 O 3.181394 6.205254 26.610216 ( 0.0000, 0.0000, 0.0000) 68 O 3.199058 -0.048463 26.549410 ( 0.0000, 0.0000, 0.0000) 69 O 1.970508 1.559539 24.686812 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003608 7.729476 24.580202 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003666 4.723172 24.566146 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193519 3.139194 24.778079 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:07:31 -1.70 +inf -518.028078 3 1 +2.7145 iter: 2 03:08:35 -0.44 -1.75 -872.611598 38 1 +0.4549 iter: 3 03:09:38 -1.14 -0.93 -530.996073 38 1 +1.5883 iter: 4 03:10:42 -1.31 -1.48 -516.030689 37 1 +2.2866 iter: 5 03:11:45 -2.21 -1.84 -512.980954 3 1 +2.8191 iter: 6 03:12:48 -2.53 -2.34 -513.016289 4 1 +2.6349 iter: 7 03:13:51 -2.90 -2.26 -512.658959 3 1 +3.0826 iter: 8 03:14:54 -3.03 -2.55 -512.481563 4 1 +3.1720 iter: 9 03:15:57 -3.11 -2.69 -512.665186 3 1 +3.5565 iter: 10 03:17:00 -3.34 -2.37 -512.462935 3 1 +3.4436 iter: 11 03:18:03 -3.65 -2.93 -512.446105 3 1 +3.5730 iter: 12 03:19:06 -3.98 -2.78 -512.427767 3 1 +3.5242 iter: 13 03:20:09 -4.20 -3.06 -512.437690 2 1 +3.6271 iter: 14 03:21:12 -4.41 -2.88 -512.425920 3 1 +3.5844 iter: 15 03:22:15 -4.56 -3.12 -512.426768 3 1 +3.6058 iter: 16 03:23:18 -4.47 -3.17 -512.430384 3 1 +3.5877 iter: 17 03:24:19 -4.97 -3.50 -512.424225 3 1 +3.6093 iter: 18 03:25:22 -5.11 -3.29 -512.428876 3 1 +3.5897 iter: 19 03:26:25 -5.24 -3.61 -512.428753 2 1 +3.5977 iter: 20 03:27:28 -5.49 -3.72 -512.429766 3 1 +3.5832 iter: 21 03:28:31 -5.94 -3.54 -512.429166 2 1 +3.5886 iter: 22 03:29:34 -6.00 -3.58 -512.425597 2 1 +3.6046 iter: 23 03:30:37 -6.30 -3.77 -512.425275 2 1 +3.6127 iter: 24 03:31:40 -6.21 -3.75 -512.425109 2 1 +3.6166 iter: 25 03:32:43 -6.09 -3.72 -512.426937 2 1 +3.6039 iter: 26 03:33:47 -6.35 -3.93 -512.426631 2 1 +3.6057 iter: 27 03:34:49 -6.11 -3.95 -512.425900 3 1 +3.6085 iter: 28 03:35:53 -6.11 -3.96 -512.428061 2 1 +3.6147 iter: 29 03:36:56 -6.36 -4.09 -512.428159 3 1 +3.6099 iter: 30 03:37:59 -6.68 -4.24 -512.428369 2 1 +3.6111 iter: 31 03:39:02 -6.86 -4.27 -512.428260 2 1 +3.6123 iter: 32 03:40:05 -6.94 -4.40 -512.427966 2 1 +3.6130 iter: 33 03:41:08 -7.29 -4.49 -512.428109 2 1 +3.6130 iter: 34 03:42:09 -7.26 -4.51 -512.428564 2 1 +3.6104 iter: 35 03:43:10 -7.40 -4.36 -512.428107 2 1 +3.6148 iter: 36 03:44:07 -7.31 -4.45 -512.428778 2 1 +3.6142 iter: 37 03:45:04 -7.26 -4.48 -512.428204 2 1 +3.6136 iter: 38 03:46:05 -6.84 -4.58 -512.429076 2 1 +3.6150 iter: 39 03:47:05 -6.99 -4.75 -512.429005 2 1 +3.6159 iter: 40 03:48:06 -7.11 -4.85 -512.429125 2 1 +3.6166 iter: 41 03:49:07 -7.32 -4.88 -512.429347 2 1 +3.6163 iter: 42 03:50:08 -7.56 -4.81 -512.429264 2 1 +3.6171 Converged after 42 iterations. Dipole moment: (-54.500100, -52.753707, -0.221224) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.613443) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001906) 1 O ( 0.000000, 0.000000, 0.024515) 2 O ( 0.000000, 0.000000, -0.007636) 3 O ( 0.000000, 0.000000, -0.007635) 4 O ( 0.000000, 0.000000, -0.008722) 5 O ( 0.000000, 0.000000, 0.001996) 6 O ( 0.000000, 0.000000, -0.001014) 7 O ( 0.000000, 0.000000, -0.001008) 8 O ( 0.000000, 0.000000, -0.002077) 9 O ( 0.000000, 0.000000, -0.005821) 10 O ( 0.000000, 0.000000, 0.001769) 11 O ( 0.000000, 0.000000, 0.001750) 12 O ( 0.000000, 0.000000, -0.114844) 13 O ( 0.000000, 0.000000, 0.019812) 14 O ( 0.000000, 0.000000, 0.000449) 15 O ( 0.000000, 0.000000, 0.022627) 16 O ( 0.000000, 0.000000, -0.007248) 17 O ( 0.000000, 0.000000, -0.007248) 18 O ( 0.000000, 0.000000, -0.004859) 19 O ( 0.000000, 0.000000, -0.004468) 20 O ( 0.000000, 0.000000, -0.000960) 21 O ( 0.000000, 0.000000, -0.000966) 22 O ( 0.000000, 0.000000, 0.010405) 23 O ( 0.000000, 0.000000, 0.081317) 24 O ( 0.000000, 0.000000, 0.001106) 25 O ( 0.000000, 0.000000, 0.001147) 26 O ( 0.000000, 0.000000, 0.022043) 27 O ( 0.000000, 0.000000, 0.021950) 28 O ( 0.000000, 0.000000, -0.000312) 29 O ( 0.000000, 0.000000, 0.023355) 30 O ( 0.000000, 0.000000, -0.006849) 31 O ( 0.000000, 0.000000, -0.006847) 32 O ( 0.000000, 0.000000, -0.001989) 33 O ( 0.000000, 0.000000, 0.002902) 34 O ( 0.000000, 0.000000, -0.000461) 35 O ( 0.000000, 0.000000, -0.000462) 36 O ( 0.000000, 0.000000, 0.082997) 37 O ( 0.000000, 0.000000, -0.007703) 38 O ( 0.000000, 0.000000, -0.001414) 39 O ( 0.000000, 0.000000, -0.001369) 40 O ( 0.000000, 0.000000, 0.143415) 41 O ( 0.000000, 0.000000, 0.003811) 42 O ( 0.000000, 0.000000, 0.003699) 43 O ( 0.000000, 0.000000, 0.132714) 44 O ( 0.000000, 0.000000, 0.135315) 45 O ( 0.000000, 0.000000, 0.127380) 46 Ru ( 0.000000, 0.000000, -0.105719) 47 Ru ( 0.000000, 0.000000, 0.561600) 48 Ru ( 0.000000, 0.000000, -0.074873) 49 Ru ( 0.000000, 0.000000, 0.023075) 50 Ru ( 0.000000, 0.000000, -0.003304) 51 Ru ( 0.000000, 0.000000, -0.014043) 52 Ru ( 0.000000, 0.000000, 0.019877) 53 Ru ( 0.000000, 0.000000, -0.371402) 54 Ru ( 0.000000, 0.000000, -0.127679) 55 Ru ( 0.000000, 0.000000, 0.530949) 56 Ru ( 0.000000, 0.000000, -0.071981) 57 Ru ( 0.000000, 0.000000, 0.029486) 58 Ru ( 0.000000, 0.000000, 0.038560) 59 Ru ( 0.000000, 0.000000, 0.025160) 60 Ru ( 0.000000, 0.000000, -0.099517) 61 Ru ( 0.000000, 0.000000, 0.507358) 62 Ru ( 0.000000, 0.000000, -0.071007) 63 Ru ( 0.000000, 0.000000, 0.033770) 64 Ru ( 0.000000, 0.000000, -0.094566) 65 Ru ( 0.000000, 0.000000, -0.046448) 66 Ru ( 0.000000, 0.000000, 0.021257) 67 O ( 0.000000, 0.000000, 0.000443) 68 O ( 0.000000, 0.000000, 0.000840) 69 O ( 0.000000, 0.000000, 0.019930) 70 Ni ( 0.000000, 0.000000, 0.300275) 71 Ni ( 0.000000, 0.000000, 0.580602) 72 Ni ( 0.000000, 0.000000, 1.018779) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +378.644123 Potential: -532.002691 External: +0.000000 XC: -382.016317 Entropy (-ST): -1.661080 Local: +23.776161 -------------------------- Free energy: -513.259804 Extrapolated: -512.429264 Dipole-layer corrected work functions: 5.652527, 6.323700 eV Spin contamination: 1.562423 electrons Fermi level: -5.98811 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12965 0.26820 -5.97770 0.15799 0 338 -6.11773 0.26173 -5.92583 0.11638 0 339 -6.04649 0.21398 -5.89563 0.09466 0 340 -6.02312 0.19555 -5.87022 0.07842 1 337 -6.13520 0.27106 -5.93720 0.12513 1 338 -6.11118 0.25798 -5.91090 0.10534 1 339 -6.01479 0.18877 -5.86766 0.07689 1 340 -6.00995 0.18479 -5.85803 0.07134 Gap: 0.018 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00012 0.04466 -0.36352 1 O 0.00006 -0.02024 0.40964 2 O -0.48012 -0.00507 -0.67241 3 O 0.48014 -0.00502 -0.67233 4 O -0.00041 0.09610 -0.00264 5 O -0.00102 -0.08784 0.52654 6 O -0.02858 0.00552 -0.08467 7 O 0.02839 0.00512 -0.08611 8 O -0.00166 -0.17422 -0.00059 9 O -0.00012 0.02990 0.09025 10 O -0.03131 0.11344 0.03840 11 O 0.03112 0.11310 0.04015 12 O -0.01848 -0.11635 0.10904 13 O 0.20871 0.11182 0.46406 14 O -0.00005 -0.03462 -0.38836 15 O 0.00043 0.01874 0.42860 16 O -0.47214 0.00091 -0.66899 17 O 0.47216 0.00090 -0.66894 18 O -0.00261 0.01146 0.16376 19 O -0.00141 -0.11551 0.38902 20 O -0.05142 -0.00656 -0.05336 21 O 0.05102 -0.00665 -0.05493 22 O -0.00370 -0.16992 0.81949 23 O 0.00253 0.04814 -0.73244 24 O -0.05234 -0.01492 0.03352 25 O 0.05006 -0.01542 0.03655 26 O 0.13726 -0.16825 0.64224 27 O -0.14685 -0.17740 0.61034 28 O 0.00002 -0.03226 -0.35552 29 O 0.00055 0.00212 0.40608 30 O -0.46796 0.00309 -0.67136 31 O 0.46801 0.00302 -0.67130 32 O -0.00376 -0.11387 -0.05939 33 O -0.00253 0.07514 0.47398 34 O -0.02585 -0.00094 -0.06084 35 O 0.02576 -0.00046 -0.06201 36 O -0.00249 0.30169 -0.26726 37 O 0.00071 -0.03931 0.14634 38 O 0.01779 0.07036 -0.02546 39 O -0.02209 0.06967 -0.02671 40 O -0.00353 0.02202 -0.05362 41 O 0.03550 0.02164 0.07622 42 O -0.04074 0.03253 0.07694 43 O 0.00005 0.01448 1.49477 44 O 0.00005 -0.00595 1.49982 45 O 0.00009 -0.01087 1.49959 46 Ru 0.00003 0.00633 1.66425 47 Ru -0.00018 -0.00478 -2.46754 48 Ru -0.00044 0.02979 0.42033 49 Ru 0.00057 0.06016 -0.27297 50 Ru -0.00055 0.05918 -0.20000 51 Ru -0.00017 -0.23468 0.02154 52 Ru 0.00210 0.28156 0.18439 53 Ru -0.00125 -0.85289 -1.10157 54 Ru 0.00002 -0.00201 1.67144 55 Ru -0.00043 0.01530 -2.43824 56 Ru -0.00134 -0.04188 0.47215 57 Ru 0.00048 0.03821 -0.32021 58 Ru -0.00061 0.04941 -0.00480 59 Ru -0.00049 0.21539 0.00241 60 Ru 0.00003 -0.00505 1.65106 61 Ru -0.00027 -0.00847 -2.41263 62 Ru -0.00164 0.01331 0.45203 63 Ru 0.00020 -0.05602 -0.30413 64 Ru -0.00081 0.08499 -0.18831 65 Ru -0.00095 0.01095 -0.05088 66 Ru -0.00145 -0.15647 0.08737 67 O 0.01358 0.12196 -0.00663 68 O -0.00251 -0.16255 0.06426 69 O -0.24003 0.12246 0.49326 70 Ni 0.00009 -0.05261 0.19765 71 Ni 0.00087 0.61577 -0.14260 72 Ni 0.00917 -0.05692 -1.95528 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197296 0.008968 20.160773 ( 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 -0.001716 0.010340 23.366201 ( 0.0000, 0.0000, 0.0000) 9 O 3.196381 0.005690 22.719624 ( 0.0000, 0.0000, 0.0000) 10 O 1.241203 1.554525 21.416030 ( 0.0000, 0.0000, 0.0000) 11 O 5.152778 1.554704 21.415996 ( 0.0000, 0.0000, 0.0000) 12 O -0.007562 0.080096 25.815573 ( 0.0000, 0.0000, 0.0000) 13 O 4.423846 1.563570 24.694809 ( 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 3.196816 3.103194 20.173928 ( 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 -0.001785 3.077391 23.417630 ( 0.0000, 0.0000, 0.0000) 23 O 3.194884 3.102210 22.660680 ( 0.0000, 0.0000, 0.0000) 24 O 1.242367 4.650544 21.408643 ( 0.0000, 0.0000, 0.0000) 25 O 5.150133 4.649764 21.408021 ( 0.0000, 0.0000, 0.0000) 26 O 4.416896 4.690783 24.610598 ( 0.0000, 0.0000, 0.0000) 27 O 1.969231 4.689500 24.607264 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196749 6.210812 20.173188 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003396 6.233859 23.271549 ( 0.0000, 0.0000, 0.0000) 37 O 3.195886 6.215684 22.634210 ( 0.0000, 0.0000, 0.0000) 38 O 1.247984 7.782623 21.409395 ( 0.0000, 0.0000, 0.0000) 39 O 5.144922 7.783208 21.408573 ( 0.0000, 0.0000, 0.0000) 40 O -0.003854 6.211131 25.707661 ( 0.0000, 0.0000, 0.0000) 41 O 4.415479 7.734171 24.579654 ( 0.0000, 0.0000, 0.0000) 42 O 1.972784 7.737163 24.576889 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000889 0.014255 21.435061 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196962 1.546921 21.479015 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194279 -0.002140 24.859221 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003609 1.477376 24.664361 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000951 3.110853 21.434443 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196249 4.659095 21.464811 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001312 6.215476 21.449856 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196625 7.777065 21.449240 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193214 6.173934 24.934168 ( 0.0000, 0.0000, 0.0000) 67 O 3.181625 6.207705 26.610526 ( 0.0000, 0.0000, 0.0000) 68 O 3.199006 -0.051595 26.551067 ( 0.0000, 0.0000, 0.0000) 69 O 1.965146 1.562506 24.697770 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003599 7.728442 24.583817 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003624 4.736153 24.562893 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193680 3.137695 24.738108 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:52:34 -1.83 +inf -513.624595 3 1 +3.1975 iter: 2 03:53:35 -1.54 -2.16 -589.958973 35 1 +0.2533 iter: 3 03:54:36 -1.72 -1.26 -513.002044 36 1 +2.2064 iter: 4 03:55:37 -2.44 -2.25 -512.728244 3 1 +3.2300 iter: 5 03:56:38 -3.17 -2.56 -512.628784 3 1 +3.4097 iter: 6 03:57:39 -3.60 -2.98 -512.623902 2 1 +3.4692 iter: 7 03:58:40 -3.69 -3.11 -512.645612 3 1 +3.3934 iter: 8 03:59:42 -4.24 -2.88 -512.609142 2 1 +3.5210 iter: 9 04:00:43 -4.75 -3.19 -512.621507 2 1 +3.5148 iter: 10 04:01:44 -5.05 -3.23 -512.613290 3 1 +3.5325 iter: 11 04:02:45 -4.85 -3.42 -512.613155 2 1 +3.5516 iter: 12 04:03:42 -5.06 -3.49 -512.612280 2 1 +3.5793 iter: 13 04:04:39 -5.15 -3.38 -512.616227 2 1 +3.5378 iter: 14 04:05:40 -5.22 -3.54 -512.615864 2 1 +3.5579 iter: 15 04:06:40 -5.84 -3.77 -512.614311 2 1 +3.5573 iter: 16 04:07:41 -5.84 -3.82 -512.615886 2 1 +3.5521 iter: 17 04:08:42 -6.09 -3.83 -512.614568 2 1 +3.5562 iter: 18 04:09:42 -6.14 -4.03 -512.617943 2 1 +3.5408 iter: 19 04:10:43 -6.06 -3.62 -512.615526 2 1 +3.5554 iter: 20 04:11:44 -6.53 -3.98 -512.615418 2 1 +3.5562 iter: 21 04:12:44 -6.70 -3.99 -512.615932 2 1 +3.5572 iter: 22 04:13:45 -6.69 -4.04 -512.615053 2 1 +3.5588 iter: 23 04:14:46 -6.88 -4.30 -512.615554 2 1 +3.5588 iter: 24 04:15:46 -6.59 -4.19 -512.615456 2 1 +3.5616 iter: 25 04:16:47 -6.47 -4.39 -512.615533 2 1 +3.5607 iter: 26 04:17:46 -6.70 -4.40 -512.615064 2 1 +3.5715 iter: 27 04:18:42 -6.71 -4.02 -512.615945 2 1 +3.5650 iter: 28 04:19:42 -7.29 -4.66 -512.615535 2 1 +3.5651 iter: 29 04:20:43 -7.73 -4.53 -512.615601 2 1 +3.5648 Converged after 29 iterations. Dipole moment: (-54.464941, -53.251165, -0.227697) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.560914) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001136) 1 O ( 0.000000, 0.000000, 0.024736) 2 O ( 0.000000, 0.000000, -0.008726) 3 O ( 0.000000, 0.000000, -0.008725) 4 O ( 0.000000, 0.000000, -0.010396) 5 O ( 0.000000, 0.000000, 0.002170) 6 O ( 0.000000, 0.000000, -0.001110) 7 O ( 0.000000, 0.000000, -0.001103) 8 O ( 0.000000, 0.000000, -0.003380) 9 O ( 0.000000, 0.000000, -0.005693) 10 O ( 0.000000, 0.000000, 0.001662) 11 O ( 0.000000, 0.000000, 0.001648) 12 O ( 0.000000, 0.000000, -0.099952) 13 O ( 0.000000, 0.000000, 0.022133) 14 O ( 0.000000, 0.000000, 0.000053) 15 O ( 0.000000, 0.000000, 0.022583) 16 O ( 0.000000, 0.000000, -0.008349) 17 O ( 0.000000, 0.000000, -0.008349) 18 O ( 0.000000, 0.000000, -0.005368) 19 O ( 0.000000, 0.000000, -0.003951) 20 O ( 0.000000, 0.000000, -0.001009) 21 O ( 0.000000, 0.000000, -0.001013) 22 O ( 0.000000, 0.000000, 0.010486) 23 O ( 0.000000, 0.000000, 0.073367) 24 O ( 0.000000, 0.000000, 0.000805) 25 O ( 0.000000, 0.000000, 0.000840) 26 O ( 0.000000, 0.000000, 0.024246) 27 O ( 0.000000, 0.000000, 0.024098) 28 O ( 0.000000, 0.000000, -0.001096) 29 O ( 0.000000, 0.000000, 0.023547) 30 O ( 0.000000, 0.000000, -0.008205) 31 O ( 0.000000, 0.000000, -0.008202) 32 O ( 0.000000, 0.000000, -0.003143) 33 O ( 0.000000, 0.000000, 0.003111) 34 O ( 0.000000, 0.000000, -0.000584) 35 O ( 0.000000, 0.000000, -0.000584) 36 O ( 0.000000, 0.000000, 0.083152) 37 O ( 0.000000, 0.000000, -0.008377) 38 O ( 0.000000, 0.000000, -0.001264) 39 O ( 0.000000, 0.000000, -0.001218) 40 O ( 0.000000, 0.000000, 0.134474) 41 O ( 0.000000, 0.000000, 0.003574) 42 O ( 0.000000, 0.000000, 0.003468) 43 O ( 0.000000, 0.000000, 0.134304) 44 O ( 0.000000, 0.000000, 0.136257) 45 O ( 0.000000, 0.000000, 0.129121) 46 Ru ( 0.000000, 0.000000, -0.125978) 47 Ru ( 0.000000, 0.000000, 0.566541) 48 Ru ( 0.000000, 0.000000, -0.078147) 49 Ru ( 0.000000, 0.000000, 0.025482) 50 Ru ( 0.000000, 0.000000, -0.004187) 51 Ru ( 0.000000, 0.000000, -0.038268) 52 Ru ( 0.000000, 0.000000, 0.009991) 53 Ru ( 0.000000, 0.000000, -0.327333) 54 Ru ( 0.000000, 0.000000, -0.138984) 55 Ru ( 0.000000, 0.000000, 0.536258) 56 Ru ( 0.000000, 0.000000, -0.074073) 57 Ru ( 0.000000, 0.000000, 0.034080) 58 Ru ( 0.000000, 0.000000, 0.032625) 59 Ru ( 0.000000, 0.000000, 0.004356) 60 Ru ( 0.000000, 0.000000, -0.119942) 61 Ru ( 0.000000, 0.000000, 0.524134) 62 Ru ( 0.000000, 0.000000, -0.075814) 63 Ru ( 0.000000, 0.000000, 0.035984) 64 Ru ( 0.000000, 0.000000, -0.096108) 65 Ru ( 0.000000, 0.000000, -0.038341) 66 Ru ( 0.000000, 0.000000, 0.018227) 67 O ( 0.000000, 0.000000, -0.003905) 68 O ( 0.000000, 0.000000, -0.005422) 69 O ( 0.000000, 0.000000, 0.022174) 70 Ni ( 0.000000, 0.000000, 0.281406) 71 Ni ( 0.000000, 0.000000, 0.599111) 72 Ni ( 0.000000, 0.000000, 1.020602) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.244248 Potential: -534.191543 External: +0.000000 XC: -382.618241 Entropy (-ST): -1.649860 Local: +23.774865 -------------------------- Free energy: -513.440531 Extrapolated: -512.615601 Dipole-layer corrected work functions: 5.652639, 6.343451 eV Spin contamination: 1.600234 electrons Fermi level: -5.99804 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13073 0.26344 -5.98396 0.15495 0 338 -6.12689 0.26129 -5.93691 0.11725 0 339 -6.04419 0.20445 -5.90835 0.09656 0 340 -6.02828 0.19167 -5.88131 0.07911 1 337 -6.14410 0.27054 -5.94576 0.12406 1 338 -6.11926 0.25690 -5.91953 0.10440 1 339 -6.02186 0.18642 -5.87457 0.07512 1 340 -6.01761 0.18292 -5.86665 0.07061 Gap: 0.024 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00011 0.05127 -0.36439 1 O 0.00007 -0.01978 0.41669 2 O -0.48035 -0.00564 -0.67300 3 O 0.48037 -0.00559 -0.67292 4 O -0.00019 0.07230 0.01729 5 O -0.00105 -0.06706 0.51065 6 O -0.03126 0.00874 -0.08419 7 O 0.03106 0.00831 -0.08569 8 O -0.00380 -0.31349 -0.15897 9 O -0.00071 0.03540 0.17060 10 O -0.02428 0.12678 0.05896 11 O 0.02373 0.12668 0.06037 12 O -0.01909 -0.25684 0.03470 13 O 0.15927 0.06815 0.38919 14 O -0.00006 -0.03587 -0.38793 15 O 0.00045 0.01896 0.42824 16 O -0.47229 0.00167 -0.66967 17 O 0.47231 0.00167 -0.66962 18 O -0.00346 0.00721 0.15492 19 O -0.00148 -0.10938 0.37689 20 O -0.05310 -0.01041 -0.05438 21 O 0.05269 -0.01053 -0.05606 22 O -0.01427 -0.11713 0.52752 23 O 0.00636 0.04165 -0.51908 24 O -0.03875 -0.00844 0.05219 25 O 0.03780 -0.00854 0.05632 26 O 0.13109 -0.19831 0.53521 27 O -0.12254 -0.21335 0.53575 28 O 0.00002 -0.03225 -0.35372 29 O 0.00059 0.00063 0.41145 30 O -0.46867 0.00287 -0.67255 31 O 0.46873 0.00280 -0.67249 32 O -0.00208 -0.09217 -0.03710 33 O -0.00264 0.07436 0.46662 34 O -0.02403 -0.00019 -0.05923 35 O 0.02389 0.00035 -0.06048 36 O -0.00648 0.27601 -0.12839 37 O -0.00057 -0.04004 0.21041 38 O 0.02341 0.08732 -0.04507 39 O -0.02694 0.08601 -0.04717 40 O -0.00332 0.08409 -0.03585 41 O -0.00509 0.02022 0.09121 42 O -0.00436 0.03159 0.09277 43 O 0.00005 0.01311 1.49572 44 O 0.00005 -0.00633 1.50236 45 O 0.00010 -0.00936 1.50048 46 Ru 0.00003 0.00629 1.66481 47 Ru -0.00018 -0.00281 -2.47122 48 Ru -0.00048 0.03303 0.41125 49 Ru 0.00059 0.05852 -0.26755 50 Ru -0.00043 -0.07155 -0.23382 51 Ru -0.00005 -0.26828 -0.17905 52 Ru -0.00031 0.01902 0.20742 53 Ru -0.00358 -0.40796 -0.66026 54 Ru 0.00001 -0.00188 1.67191 55 Ru -0.00043 0.01414 -2.44164 56 Ru -0.00144 -0.04023 0.50130 57 Ru 0.00054 0.04027 -0.31991 58 Ru -0.00062 0.03893 0.04880 59 Ru -0.00085 0.25851 -0.18667 60 Ru 0.00003 -0.00512 1.64994 61 Ru -0.00029 -0.00900 -2.42331 62 Ru -0.00179 0.01161 0.43882 63 Ru 0.00024 -0.06613 -0.31289 64 Ru -0.00080 0.11937 -0.27810 65 Ru -0.00137 0.01611 -0.06090 66 Ru -0.00208 0.10621 0.10641 67 O 0.01888 0.11852 0.00288 68 O -0.00170 -0.15896 0.07411 69 O -0.13725 0.06996 0.38202 70 Ni -0.00105 -0.04467 0.19872 71 Ni -0.00119 0.44346 -0.09151 72 Ni 0.00346 -0.00117 -1.67934 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197286 0.010843 20.160469 ( 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 -0.001772 0.005083 23.364941 ( 0.0000, 0.0000, 0.0000) 9 O 3.196369 0.006221 22.721678 ( 0.0000, 0.0000, 0.0000) 10 O 1.240493 1.556810 21.416723 ( 0.0000, 0.0000, 0.0000) 11 O 5.153480 1.556979 21.416717 ( 0.0000, 0.0000, 0.0000) 12 O -0.007956 0.077634 25.816580 ( 0.0000, 0.0000, 0.0000) 13 O 4.428624 1.566000 24.705332 ( 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 3.196757 3.103374 20.177209 ( 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 -0.002009 3.074416 23.433822 ( 0.0000, 0.0000, 0.0000) 23 O 3.195008 3.103168 22.645239 ( 0.0000, 0.0000, 0.0000) 24 O 1.241343 4.650433 21.409283 ( 0.0000, 0.0000, 0.0000) 25 O 5.151123 4.649652 21.408734 ( 0.0000, 0.0000, 0.0000) 26 O 4.419834 4.687325 24.623805 ( 0.0000, 0.0000, 0.0000) 27 O 1.966416 4.685813 24.620420 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196694 6.208717 20.171877 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003460 6.240495 23.265690 ( 0.0000, 0.0000, 0.0000) 37 O 3.195881 6.215052 22.637288 ( 0.0000, 0.0000, 0.0000) 38 O 1.248654 7.783982 21.408532 ( 0.0000, 0.0000, 0.0000) 39 O 5.144174 7.784546 21.407681 ( 0.0000, 0.0000, 0.0000) 40 O -0.003906 6.211901 25.707013 ( 0.0000, 0.0000, 0.0000) 41 O 4.416269 7.734693 24.581210 ( 0.0000, 0.0000, 0.0000) 42 O 1.971850 7.737877 24.578471 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000902 0.016010 21.431194 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196957 1.542563 21.479457 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194283 0.003760 24.862721 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003674 1.460921 24.644504 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000964 3.111606 21.434592 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196238 4.663188 21.464946 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001331 6.217077 21.446434 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196602 7.777214 21.448793 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193177 6.169511 24.935631 ( 0.0000, 0.0000, 0.0000) 67 O 3.181962 6.210370 26.611072 ( 0.0000, 0.0000, 0.0000) 68 O 3.198960 -0.055002 26.553100 ( 0.0000, 0.0000, 0.0000) 69 O 1.960784 1.564998 24.708229 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003607 7.727421 24.587819 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003609 4.747860 24.560069 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193767 3.136884 24.698116 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:23:09 -1.91 +inf -514.449533 4 1 +2.8375 iter: 2 04:24:10 -1.32 -2.03 -636.048759 34 1 +0.8985 iter: 3 04:25:10 -1.55 -1.17 -512.834868 35 1 +2.9226 iter: 4 04:26:11 -2.23 -2.60 -512.822378 3 1 +3.3527 iter: 5 04:27:11 -2.95 -2.73 -512.775634 3 1 +3.4326 iter: 6 04:28:12 -3.47 -2.99 -512.771303 3 1 +3.5007 iter: 7 04:29:13 -3.44 -2.99 -512.806184 3 1 +3.2975 iter: 8 04:30:13 -4.01 -2.75 -512.748861 3 1 +3.4880 iter: 9 04:31:14 -4.60 -3.24 -512.755731 2 1 +3.4899 iter: 10 04:32:14 -4.82 -3.35 -512.750213 3 1 +3.5265 iter: 11 04:33:15 -4.97 -3.14 -512.753086 2 1 +3.5111 iter: 12 04:34:15 -5.37 -3.46 -512.750534 2 1 +3.5207 iter: 13 04:35:16 -5.15 -3.42 -512.750837 2 1 +3.5231 iter: 14 04:36:16 -5.14 -3.65 -512.759079 2 1 +3.4852 iter: 15 04:37:16 -5.33 -3.33 -512.752025 2 1 +3.5213 iter: 16 04:38:17 -5.57 -3.72 -512.749998 3 1 +3.5164 iter: 17 04:39:17 -5.56 -3.68 -512.753968 2 1 +3.5112 iter: 18 04:40:18 -5.92 -3.94 -512.750927 2 1 +3.5262 iter: 19 04:41:19 -5.73 -3.67 -512.753028 2 1 +3.5204 iter: 20 04:42:18 -6.09 -4.12 -512.753878 2 1 +3.5170 iter: 21 04:43:13 -6.34 -3.96 -512.752732 2 1 +3.5151 iter: 22 04:44:13 -6.69 -4.07 -512.752646 2 1 +3.5214 iter: 23 04:45:14 -6.86 -4.17 -512.753075 2 1 +3.5196 iter: 24 04:46:15 -6.69 -4.25 -512.752224 2 1 +3.5247 iter: 25 04:47:16 -6.58 -4.14 -512.753650 2 1 +3.5200 iter: 26 04:48:16 -6.64 -4.35 -512.753223 2 1 +3.5228 iter: 27 04:49:17 -6.99 -4.65 -512.753281 2 1 +3.5227 iter: 28 04:50:17 -7.37 -4.68 -512.753327 2 1 +3.5255 iter: 29 04:51:18 -7.63 -4.46 -512.753305 2 1 +3.5246 Converged after 29 iterations. Dipole moment: (-54.411717, -53.128591, -0.234361) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.522535) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000555) 1 O ( 0.000000, 0.000000, 0.024903) 2 O ( 0.000000, 0.000000, -0.009453) 3 O ( 0.000000, 0.000000, -0.009452) 4 O ( 0.000000, 0.000000, -0.011932) 5 O ( 0.000000, 0.000000, 0.002166) 6 O ( 0.000000, 0.000000, -0.001190) 7 O ( 0.000000, 0.000000, -0.001183) 8 O ( 0.000000, 0.000000, -0.004459) 9 O ( 0.000000, 0.000000, -0.005861) 10 O ( 0.000000, 0.000000, 0.001704) 11 O ( 0.000000, 0.000000, 0.001695) 12 O ( 0.000000, 0.000000, -0.084775) 13 O ( 0.000000, 0.000000, 0.024043) 14 O ( 0.000000, 0.000000, -0.000109) 15 O ( 0.000000, 0.000000, 0.022498) 16 O ( 0.000000, 0.000000, -0.009093) 17 O ( 0.000000, 0.000000, -0.009093) 18 O ( 0.000000, 0.000000, -0.005688) 19 O ( 0.000000, 0.000000, -0.003538) 20 O ( 0.000000, 0.000000, -0.001042) 21 O ( 0.000000, 0.000000, -0.001045) 22 O ( 0.000000, 0.000000, 0.010617) 23 O ( 0.000000, 0.000000, 0.066132) 24 O ( 0.000000, 0.000000, 0.000625) 25 O ( 0.000000, 0.000000, 0.000660) 26 O ( 0.000000, 0.000000, 0.026993) 27 O ( 0.000000, 0.000000, 0.026862) 28 O ( 0.000000, 0.000000, -0.001648) 29 O ( 0.000000, 0.000000, 0.023683) 30 O ( 0.000000, 0.000000, -0.009196) 31 O ( 0.000000, 0.000000, -0.009194) 32 O ( 0.000000, 0.000000, -0.004273) 33 O ( 0.000000, 0.000000, 0.003084) 34 O ( 0.000000, 0.000000, -0.000688) 35 O ( 0.000000, 0.000000, -0.000688) 36 O ( 0.000000, 0.000000, 0.083715) 37 O ( 0.000000, 0.000000, -0.008720) 38 O ( 0.000000, 0.000000, -0.001085) 39 O ( 0.000000, 0.000000, -0.001036) 40 O ( 0.000000, 0.000000, 0.123517) 41 O ( 0.000000, 0.000000, 0.003361) 42 O ( 0.000000, 0.000000, 0.003264) 43 O ( 0.000000, 0.000000, 0.136476) 44 O ( 0.000000, 0.000000, 0.138004) 45 O ( 0.000000, 0.000000, 0.131443) 46 Ru ( 0.000000, 0.000000, -0.140440) 47 Ru ( 0.000000, 0.000000, 0.572209) 48 Ru ( 0.000000, 0.000000, -0.079522) 49 Ru ( 0.000000, 0.000000, 0.026323) 50 Ru ( 0.000000, 0.000000, -0.003206) 51 Ru ( 0.000000, 0.000000, -0.064414) 52 Ru ( 0.000000, 0.000000, 0.001692) 53 Ru ( 0.000000, 0.000000, -0.287798) 54 Ru ( 0.000000, 0.000000, -0.145250) 55 Ru ( 0.000000, 0.000000, 0.542766) 56 Ru ( 0.000000, 0.000000, -0.075499) 57 Ru ( 0.000000, 0.000000, 0.036899) 58 Ru ( 0.000000, 0.000000, 0.033111) 59 Ru ( 0.000000, 0.000000, -0.016609) 60 Ru ( 0.000000, 0.000000, -0.135101) 61 Ru ( 0.000000, 0.000000, 0.539026) 62 Ru ( 0.000000, 0.000000, -0.078815) 63 Ru ( 0.000000, 0.000000, 0.036567) 64 Ru ( 0.000000, 0.000000, -0.095416) 65 Ru ( 0.000000, 0.000000, -0.029221) 66 Ru ( 0.000000, 0.000000, 0.013939) 67 O ( 0.000000, 0.000000, -0.008653) 68 O ( 0.000000, 0.000000, -0.010389) 69 O ( 0.000000, 0.000000, 0.024063) 70 Ni ( 0.000000, 0.000000, 0.256457) 71 Ni ( 0.000000, 0.000000, 0.613431) 72 Ni ( 0.000000, 0.000000, 1.024218) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +383.424702 Potential: -536.036526 External: +0.000000 XC: -383.095921 Entropy (-ST): -1.639228 Local: +23.774054 -------------------------- Free energy: -513.572919 Extrapolated: -512.753305 Dipole-layer corrected work functions: 5.651892, 6.362922 eV Spin contamination: 1.630221 electrons Fermi level: -6.00741 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13602 0.26116 -5.98990 0.15212 0 338 -6.13229 0.25903 -5.94720 0.11796 0 339 -6.04588 0.19834 -5.92058 0.09854 0 340 -6.03400 0.18870 -5.89166 0.07971 1 337 -6.15305 0.27033 -5.95440 0.12350 1 338 -6.12713 0.25601 -5.92870 0.10427 1 339 -6.03663 0.19085 -5.88169 0.07382 1 340 -6.02342 0.17999 -5.87417 0.06959 Gap: 0.033 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00011 0.05724 -0.36439 1 O 0.00008 -0.01881 0.42411 2 O -0.48032 -0.00614 -0.67243 3 O 0.48035 -0.00609 -0.67235 4 O -0.00005 0.05295 0.02201 5 O -0.00104 -0.04999 0.49106 6 O -0.03314 0.01216 -0.08186 7 O 0.03292 0.01169 -0.08342 8 O -0.00555 -0.37974 -0.24403 9 O -0.00098 0.04051 0.20760 10 O -0.02211 0.12211 0.06478 11 O 0.02173 0.12221 0.06590 12 O -0.02028 -0.35061 -0.05367 13 O 0.06182 0.02802 0.24162 14 O -0.00006 -0.03658 -0.38648 15 O 0.00048 0.01910 0.42781 16 O -0.47225 0.00238 -0.66931 17 O 0.47229 0.00238 -0.66926 18 O -0.00296 0.00836 0.12343 19 O -0.00148 -0.09976 0.37271 20 O -0.05387 -0.01455 -0.05333 21 O 0.05346 -0.01466 -0.05513 22 O -0.01096 -0.03317 0.34619 23 O 0.01145 0.01593 -0.33237 24 O -0.02925 0.00264 0.05814 25 O 0.02956 0.00332 0.06330 26 O 0.11696 -0.16510 0.44442 27 O -0.11147 -0.16287 0.43800 28 O 0.00001 -0.03249 -0.35180 29 O 0.00061 -0.00092 0.41762 30 O -0.46856 0.00266 -0.67261 31 O 0.46862 0.00259 -0.67254 32 O -0.00051 -0.06393 -0.02460 33 O -0.00273 0.07352 0.45534 34 O -0.02129 0.00056 -0.05567 35 O 0.02112 0.00115 -0.05696 36 O -0.00224 0.26228 -0.03635 37 O -0.00069 -0.03888 0.24272 38 O 0.03741 0.08796 -0.07140 39 O -0.03947 0.08568 -0.07381 40 O -0.00167 0.12735 -0.02668 41 O -0.02363 0.01528 0.09614 42 O 0.00871 0.02719 0.09897 43 O 0.00006 0.01224 1.49665 44 O 0.00004 -0.00659 1.50426 45 O 0.00010 -0.00836 1.50145 46 Ru 0.00003 0.00645 1.66463 47 Ru -0.00018 -0.00062 -2.46866 48 Ru -0.00050 0.03505 0.39580 49 Ru 0.00058 0.05955 -0.26343 50 Ru -0.00039 -0.13880 -0.24428 51 Ru -0.00013 -0.24975 -0.28865 52 Ru 0.00036 -0.15325 0.22205 53 Ru 0.00180 -0.07679 -0.28550 54 Ru 0.00001 -0.00184 1.67197 55 Ru -0.00044 0.01258 -2.43895 56 Ru -0.00161 -0.03846 0.52161 57 Ru 0.00059 0.03705 -0.31959 58 Ru -0.00098 0.02893 0.07254 59 Ru -0.00075 0.24510 -0.28648 60 Ru 0.00002 -0.00538 1.64847 61 Ru -0.00030 -0.00948 -2.42766 62 Ru -0.00190 0.00954 0.42030 63 Ru 0.00029 -0.07217 -0.32563 64 Ru -0.00085 0.13212 -0.29237 65 Ru -0.00140 0.02073 -0.03848 66 Ru 0.00009 0.24029 0.11671 67 O 0.02586 0.12548 0.02118 68 O -0.00161 -0.15746 0.09372 69 O -0.06850 0.02957 0.24594 70 Ni -0.00253 -0.03101 0.17545 71 Ni -0.00168 0.26972 -0.04019 72 Ni 0.00258 0.03652 -1.46911 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197277 0.012564 20.160229 ( 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 -0.001860 -0.001722 23.362161 ( 0.0000, 0.0000, 0.0000) 9 O 3.196352 0.006884 22.724535 ( 0.0000, 0.0000, 0.0000) 10 O 1.239761 1.559228 21.417583 ( 0.0000, 0.0000, 0.0000) 11 O 5.154206 1.559391 21.417601 ( 0.0000, 0.0000, 0.0000) 12 O -0.008404 0.073402 25.816260 ( 0.0000, 0.0000, 0.0000) 13 O 4.432238 1.567981 24.714370 ( 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 3.196701 3.103586 20.180273 ( 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 -0.002203 3.072529 23.448409 ( 0.0000, 0.0000, 0.0000) 23 O 3.195222 3.103802 22.631537 ( 0.0000, 0.0000, 0.0000) 24 O 1.240388 4.650487 21.410085 ( 0.0000, 0.0000, 0.0000) 25 O 5.152063 4.649718 21.409630 ( 0.0000, 0.0000, 0.0000) 26 O 4.422798 4.684074 24.636669 ( 0.0000, 0.0000, 0.0000) 27 O 1.963542 4.682585 24.633122 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196659 6.206893 20.170663 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003466 6.247464 23.260869 ( 0.0000, 0.0000, 0.0000) 37 O 3.195874 6.214381 22.641176 ( 0.0000, 0.0000, 0.0000) 38 O 1.249602 7.785480 21.407174 ( 0.0000, 0.0000, 0.0000) 39 O 5.143166 7.786006 21.406286 ( 0.0000, 0.0000, 0.0000) 40 O -0.003936 6.213451 25.706454 ( 0.0000, 0.0000, 0.0000) 41 O 4.416810 7.735181 24.582987 ( 0.0000, 0.0000, 0.0000) 42 O 1.971064 7.738582 24.580297 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000915 0.016775 21.426806 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196951 1.538091 21.478100 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194299 0.007308 24.866768 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003660 1.448487 24.629033 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000985 3.112266 21.435155 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196228 4.667456 21.463414 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001352 6.219040 21.442433 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196577 7.777453 21.448647 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193170 6.166984 24.937392 ( 0.0000, 0.0000, 0.0000) 67 O 3.182440 6.213371 26.611956 ( 0.0000, 0.0000, 0.0000) 68 O 3.198912 -0.058679 26.555616 ( 0.0000, 0.0000, 0.0000) 69 O 1.957169 1.567043 24.717381 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003639 7.726531 24.591803 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003601 4.757767 24.557837 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193847 3.136617 24.658117 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:53:43 -1.98 +inf -514.235883 4 1 +2.9008 iter: 2 04:54:44 -1.41 -2.08 -616.403760 34 1 +0.6215 iter: 3 04:55:45 -1.60 -1.22 -512.989072 36 1 +2.5513 iter: 4 04:56:45 -2.37 -2.43 -512.964128 3 1 +3.3431 iter: 5 04:57:46 -3.05 -2.55 -512.881933 3 1 +3.4533 iter: 6 04:58:46 -3.48 -2.90 -512.868678 3 1 +3.4600 iter: 7 04:59:47 -3.52 -3.07 -512.888737 2 1 +3.3353 iter: 8 05:00:47 -4.12 -2.89 -512.852454 2 1 +3.4794 iter: 9 05:01:47 -4.71 -3.08 -512.858837 2 1 +3.4613 iter: 10 05:02:42 -5.16 -3.42 -512.854134 3 1 +3.4703 iter: 11 05:03:42 -5.00 -3.48 -512.853458 2 1 +3.4899 iter: 12 05:04:42 -5.06 -3.45 -512.855862 2 1 +3.4825 iter: 13 05:05:42 -5.38 -3.78 -512.856142 2 1 +3.4791 iter: 14 05:06:43 -5.64 -3.80 -512.855036 2 1 +3.4934 iter: 15 05:07:43 -5.76 -3.88 -512.856285 2 1 +3.4736 iter: 16 05:08:44 -6.06 -3.81 -512.854908 2 1 +3.4871 iter: 17 05:09:44 -6.30 -4.02 -512.857621 2 1 +3.4808 iter: 18 05:10:45 -6.47 -3.84 -512.855643 2 1 +3.4861 iter: 19 05:11:45 -7.05 -4.20 -512.856363 2 1 +3.4852 iter: 20 05:12:46 -7.17 -4.08 -512.856207 2 1 +3.4862 iter: 21 05:13:46 -6.85 -4.17 -512.855514 2 1 +3.4913 iter: 22 05:14:47 -6.87 -4.31 -512.856078 2 1 +3.4864 iter: 23 05:15:48 -6.92 -4.26 -512.856010 2 1 +3.4928 iter: 24 05:16:48 -6.79 -4.35 -512.856353 2 1 +3.4911 iter: 25 05:17:49 -7.02 -4.50 -512.856258 2 1 +3.4918 iter: 26 05:18:49 -7.23 -4.67 -512.856324 2 1 +3.4925 iter: 27 05:19:50 -7.45 -4.81 -512.855984 2 1 +3.4947 Converged after 27 iterations. Dipole moment: (-54.363283, -52.538704, -0.240228) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.489879) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000082) 1 O ( 0.000000, 0.000000, 0.025134) 2 O ( 0.000000, 0.000000, -0.009905) 3 O ( 0.000000, 0.000000, -0.009905) 4 O ( 0.000000, 0.000000, -0.013454) 5 O ( 0.000000, 0.000000, 0.002100) 6 O ( 0.000000, 0.000000, -0.001239) 7 O ( 0.000000, 0.000000, -0.001232) 8 O ( 0.000000, 0.000000, -0.005246) 9 O ( 0.000000, 0.000000, -0.006400) 10 O ( 0.000000, 0.000000, 0.001786) 11 O ( 0.000000, 0.000000, 0.001784) 12 O ( 0.000000, 0.000000, -0.071230) 13 O ( 0.000000, 0.000000, 0.025660) 14 O ( 0.000000, 0.000000, -0.000194) 15 O ( 0.000000, 0.000000, 0.022476) 16 O ( 0.000000, 0.000000, -0.009569) 17 O ( 0.000000, 0.000000, -0.009569) 18 O ( 0.000000, 0.000000, -0.005955) 19 O ( 0.000000, 0.000000, -0.003181) 20 O ( 0.000000, 0.000000, -0.001055) 21 O ( 0.000000, 0.000000, -0.001058) 22 O ( 0.000000, 0.000000, 0.010646) 23 O ( 0.000000, 0.000000, 0.059754) 24 O ( 0.000000, 0.000000, 0.000539) 25 O ( 0.000000, 0.000000, 0.000573) 26 O ( 0.000000, 0.000000, 0.030037) 27 O ( 0.000000, 0.000000, 0.029901) 28 O ( 0.000000, 0.000000, -0.002046) 29 O ( 0.000000, 0.000000, 0.023882) 30 O ( 0.000000, 0.000000, -0.009884) 31 O ( 0.000000, 0.000000, -0.009882) 32 O ( 0.000000, 0.000000, -0.005433) 33 O ( 0.000000, 0.000000, 0.002958) 34 O ( 0.000000, 0.000000, -0.000750) 35 O ( 0.000000, 0.000000, -0.000751) 36 O ( 0.000000, 0.000000, 0.084211) 37 O ( 0.000000, 0.000000, -0.008945) 38 O ( 0.000000, 0.000000, -0.000887) 39 O ( 0.000000, 0.000000, -0.000836) 40 O ( 0.000000, 0.000000, 0.116084) 41 O ( 0.000000, 0.000000, 0.003233) 42 O ( 0.000000, 0.000000, 0.003149) 43 O ( 0.000000, 0.000000, 0.137435) 44 O ( 0.000000, 0.000000, 0.138639) 45 O ( 0.000000, 0.000000, 0.132526) 46 Ru ( 0.000000, 0.000000, -0.150201) 47 Ru ( 0.000000, 0.000000, 0.573999) 48 Ru ( 0.000000, 0.000000, -0.079170) 49 Ru ( 0.000000, 0.000000, 0.026685) 50 Ru ( 0.000000, 0.000000, -0.001512) 51 Ru ( 0.000000, 0.000000, -0.091373) 52 Ru ( 0.000000, 0.000000, -0.004587) 53 Ru ( 0.000000, 0.000000, -0.256335) 54 Ru ( 0.000000, 0.000000, -0.148046) 55 Ru ( 0.000000, 0.000000, 0.545594) 56 Ru ( 0.000000, 0.000000, -0.076163) 57 Ru ( 0.000000, 0.000000, 0.038651) 58 Ru ( 0.000000, 0.000000, 0.036981) 59 Ru ( 0.000000, 0.000000, -0.036761) 60 Ru ( 0.000000, 0.000000, -0.145721) 61 Ru ( 0.000000, 0.000000, 0.548287) 62 Ru ( 0.000000, 0.000000, -0.080043) 63 Ru ( 0.000000, 0.000000, 0.036269) 64 Ru ( 0.000000, 0.000000, -0.094369) 65 Ru ( 0.000000, 0.000000, -0.021052) 66 Ru ( 0.000000, 0.000000, 0.008808) 67 O ( 0.000000, 0.000000, -0.013118) 68 O ( 0.000000, 0.000000, -0.013745) 69 O ( 0.000000, 0.000000, 0.025635) 70 Ni ( 0.000000, 0.000000, 0.231494) 71 Ni ( 0.000000, 0.000000, 0.624973) 72 Ni ( 0.000000, 0.000000, 1.032518) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.053855 Potential: -537.417353 External: +0.000000 XC: -383.449991 Entropy (-ST): -1.629891 Local: +23.772450 -------------------------- Free energy: -513.670929 Extrapolated: -512.855984 Dipole-layer corrected work functions: 5.651703, 6.380533 eV Spin contamination: 1.659799 electrons Fermi level: -6.01612 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14492 0.26127 -5.99554 0.14958 0 338 -6.13461 0.25528 -5.95693 0.11874 0 339 -6.05174 0.19604 -5.93189 0.10035 0 340 -6.04006 0.18652 -5.90123 0.08023 1 337 -6.16168 0.27029 -5.96308 0.12347 1 338 -6.13456 0.25525 -5.93789 0.10461 1 339 -6.05237 0.19655 -5.88928 0.07318 1 340 -6.03010 0.17830 -5.88058 0.06833 Gap: 0.035 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00011 0.06265 -0.36485 1 O 0.00008 -0.01766 0.42887 2 O -0.48013 -0.00668 -0.67225 3 O 0.48016 -0.00662 -0.67217 4 O -0.00010 0.02876 0.02100 5 O -0.00105 -0.03566 0.46119 6 O -0.03476 0.01551 -0.07947 7 O 0.03453 0.01500 -0.08109 8 O -0.00303 -0.40093 -0.28977 9 O -0.00169 0.04246 0.22003 10 O -0.01942 0.10587 0.06799 11 O 0.01809 0.10561 0.06782 12 O -0.01752 -0.39504 -0.14669 13 O 0.01896 -0.01534 0.14173 14 O -0.00007 -0.03693 -0.38589 15 O 0.00051 0.01905 0.42428 16 O -0.47209 0.00309 -0.66938 17 O 0.47214 0.00309 -0.66931 18 O -0.00044 0.01055 0.06739 19 O -0.00152 -0.08941 0.36880 20 O -0.05433 -0.01861 -0.05248 21 O 0.05391 -0.01871 -0.05439 22 O -0.00555 -0.00779 0.15957 23 O 0.00263 0.01771 -0.25238 24 O -0.01869 0.01506 0.05890 25 O 0.02076 0.01663 0.06493 26 O 0.10014 -0.12300 0.32011 27 O -0.07401 -0.11912 0.33797 28 O 0.00001 -0.03327 -0.35069 29 O 0.00062 -0.00205 0.42169 30 O -0.46812 0.00250 -0.67298 31 O 0.46818 0.00242 -0.67292 32 O 0.00090 -0.02532 -0.01164 33 O -0.00280 0.07251 0.43914 34 O -0.01955 0.00137 -0.05193 35 O 0.01934 0.00199 -0.05324 36 O 0.00130 0.23274 0.03278 37 O 0.00082 -0.03693 0.26164 38 O 0.04930 0.08141 -0.09709 39 O -0.05003 0.07827 -0.09970 40 O 0.00072 0.15876 -0.00170 41 O -0.04477 0.00931 0.09575 42 O 0.02686 0.01969 0.09904 43 O 0.00006 0.01144 1.49736 44 O 0.00004 -0.00676 1.50541 45 O 0.00010 -0.00748 1.50204 46 Ru 0.00002 0.00665 1.66409 47 Ru -0.00020 0.00143 -2.46688 48 Ru -0.00048 0.03465 0.37470 49 Ru 0.00058 0.06097 -0.26364 50 Ru -0.00035 -0.17284 -0.22681 51 Ru -0.00002 -0.21090 -0.33745 52 Ru -0.00108 -0.25459 0.21724 53 Ru 0.00042 0.12209 0.00013 54 Ru 0.00001 -0.00193 1.67177 55 Ru -0.00045 0.01086 -2.43727 56 Ru -0.00178 -0.03684 0.53391 57 Ru 0.00065 0.03204 -0.32217 58 Ru -0.00112 0.02638 0.10708 59 Ru -0.00068 0.21300 -0.33055 60 Ru 0.00002 -0.00556 1.64689 61 Ru -0.00030 -0.00979 -2.43278 62 Ru -0.00191 0.00888 0.39652 63 Ru 0.00033 -0.07619 -0.34286 64 Ru -0.00070 0.13331 -0.27315 65 Ru -0.00149 0.02008 -0.00527 66 Ru 0.00039 0.31155 0.11859 67 O 0.03167 0.13522 0.04520 68 O -0.00143 -0.14634 0.11797 69 O -0.04223 -0.01618 0.15105 70 Ni -0.00379 -0.00839 0.13556 71 Ni -0.00257 0.12672 -0.00545 72 Ni 0.00165 0.03374 -1.17135 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197267 0.014065 20.160002 ( 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 -0.001922 -0.010049 23.357928 ( 0.0000, 0.0000, 0.0000) 9 O 3.196320 0.007699 22.728189 ( 0.0000, 0.0000, 0.0000) 10 O 1.238991 1.561743 21.418677 ( 0.0000, 0.0000, 0.0000) 11 O 5.154953 1.561893 21.418701 ( 0.0000, 0.0000, 0.0000) 12 O -0.008869 0.067446 25.814185 ( 0.0000, 0.0000, 0.0000) 13 O 4.435426 1.569372 24.722651 ( 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 3.196679 3.103865 20.182777 ( 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 -0.002335 3.070917 23.461247 ( 0.0000, 0.0000, 0.0000) 23 O 3.195317 3.104535 22.617805 ( 0.0000, 0.0000, 0.0000) 24 O 1.239504 4.650767 21.411061 ( 0.0000, 0.0000, 0.0000) 25 O 5.152960 4.650027 21.410734 ( 0.0000, 0.0000, 0.0000) 26 O 4.425869 4.681045 24.648978 ( 0.0000, 0.0000, 0.0000) 27 O 1.960935 4.679615 24.645669 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196646 6.205514 20.169558 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003417 6.254837 23.256918 ( 0.0000, 0.0000, 0.0000) 37 O 3.195891 6.213629 22.646103 ( 0.0000, 0.0000, 0.0000) 38 O 1.250886 7.787126 21.405145 ( 0.0000, 0.0000, 0.0000) 39 O 5.141837 7.787592 21.404211 ( 0.0000, 0.0000, 0.0000) 40 O -0.003929 6.215895 25.706246 ( 0.0000, 0.0000, 0.0000) 41 O 4.416965 7.735623 24.585051 ( 0.0000, 0.0000, 0.0000) 42 O 1.970568 7.739250 24.582426 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000928 0.016709 21.421987 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196947 1.533544 21.475230 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194291 0.008970 24.871402 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003665 1.438684 24.617126 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001010 3.112974 21.436499 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196216 4.671895 21.460447 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001373 6.221400 21.437955 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196546 7.777736 21.448998 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193169 6.166044 24.939514 ( 0.0000, 0.0000, 0.0000) 67 O 3.183099 6.216965 26.613358 ( 0.0000, 0.0000, 0.0000) 68 O 3.198862 -0.062686 26.558891 ( 0.0000, 0.0000, 0.0000) 69 O 1.953673 1.568462 24.725880 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003700 7.725924 24.595667 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003612 4.766269 24.556007 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193921 3.136359 24.618118 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:22:05 -2.02 +inf -514.301293 3 1 +2.8620 iter: 2 05:22:55 -1.41 -2.08 -616.545867 36 1 +0.6456 iter: 3 05:23:45 -1.60 -1.22 -513.028169 37 1 +2.6022 iter: 4 05:24:35 -2.40 -2.47 -513.026392 3 1 +3.3432 iter: 5 05:25:26 -3.05 -2.58 -512.962934 3 1 +3.4473 iter: 6 05:26:16 -3.48 -2.88 -512.948184 3 1 +3.4510 iter: 7 05:27:06 -3.53 -3.07 -512.961336 2 1 +3.3372 iter: 8 05:27:56 -4.17 -2.95 -512.932649 2 1 +3.4684 iter: 9 05:28:46 -4.74 -3.09 -512.937632 2 1 +3.4495 iter: 10 05:29:36 -5.19 -3.46 -512.933652 3 1 +3.4572 iter: 11 05:30:27 -5.07 -3.49 -512.932784 2 1 +3.4741 iter: 12 05:31:17 -5.06 -3.46 -512.936284 2 1 +3.4667 iter: 13 05:32:07 -5.45 -3.73 -512.935006 2 1 +3.4602 iter: 14 05:32:57 -5.68 -3.78 -512.933825 2 1 +3.4853 iter: 15 05:33:47 -5.66 -3.70 -512.938510 2 1 +3.4590 iter: 16 05:34:37 -5.90 -3.63 -512.934180 2 1 +3.4702 iter: 17 05:35:28 -6.33 -4.11 -512.934837 2 1 +3.4735 iter: 18 05:36:18 -6.62 -4.20 -512.935612 2 1 +3.4708 iter: 19 05:37:08 -6.88 -4.13 -512.935673 2 1 +3.4702 iter: 20 05:37:58 -7.14 -4.13 -512.935674 2 1 +3.4729 iter: 21 05:38:48 -7.08 -4.21 -512.935180 2 1 +3.4752 iter: 22 05:39:38 -7.01 -4.45 -512.934978 2 1 +3.4790 iter: 23 05:40:28 -7.00 -4.36 -512.936135 2 1 +3.4732 iter: 24 05:41:18 -6.94 -4.16 -512.935487 2 1 +3.4781 iter: 25 05:42:08 -7.30 -4.61 -512.935503 2 1 +3.4796 iter: 26 05:42:58 -7.63 -4.65 -512.935494 2 1 +3.4792 Converged after 26 iterations. Dipole moment: (-54.323331, -51.500114, -0.246770) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.475388) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000277) 1 O ( 0.000000, 0.000000, 0.025335) 2 O ( 0.000000, 0.000000, -0.010148) 3 O ( 0.000000, 0.000000, -0.010149) 4 O ( 0.000000, 0.000000, -0.014840) 5 O ( 0.000000, 0.000000, 0.001982) 6 O ( 0.000000, 0.000000, -0.001270) 7 O ( 0.000000, 0.000000, -0.001264) 8 O ( 0.000000, 0.000000, -0.005705) 9 O ( 0.000000, 0.000000, -0.007040) 10 O ( 0.000000, 0.000000, 0.001874) 11 O ( 0.000000, 0.000000, 0.001878) 12 O ( 0.000000, 0.000000, -0.058605) 13 O ( 0.000000, 0.000000, 0.027246) 14 O ( 0.000000, 0.000000, -0.000197) 15 O ( 0.000000, 0.000000, 0.022450) 16 O ( 0.000000, 0.000000, -0.009830) 17 O ( 0.000000, 0.000000, -0.009829) 18 O ( 0.000000, 0.000000, -0.006136) 19 O ( 0.000000, 0.000000, -0.002862) 20 O ( 0.000000, 0.000000, -0.001064) 21 O ( 0.000000, 0.000000, -0.001066) 22 O ( 0.000000, 0.000000, 0.010637) 23 O ( 0.000000, 0.000000, 0.054493) 24 O ( 0.000000, 0.000000, 0.000511) 25 O ( 0.000000, 0.000000, 0.000543) 26 O ( 0.000000, 0.000000, 0.033458) 27 O ( 0.000000, 0.000000, 0.033313) 28 O ( 0.000000, 0.000000, -0.002298) 29 O ( 0.000000, 0.000000, 0.024056) 30 O ( 0.000000, 0.000000, -0.010317) 31 O ( 0.000000, 0.000000, -0.010314) 32 O ( 0.000000, 0.000000, -0.006541) 33 O ( 0.000000, 0.000000, 0.002758) 34 O ( 0.000000, 0.000000, -0.000786) 35 O ( 0.000000, 0.000000, -0.000788) 36 O ( 0.000000, 0.000000, 0.084619) 37 O ( 0.000000, 0.000000, -0.008961) 38 O ( 0.000000, 0.000000, -0.000713) 39 O ( 0.000000, 0.000000, -0.000662) 40 O ( 0.000000, 0.000000, 0.109760) 41 O ( 0.000000, 0.000000, 0.003123) 42 O ( 0.000000, 0.000000, 0.003056) 43 O ( 0.000000, 0.000000, 0.138043) 44 O ( 0.000000, 0.000000, 0.138962) 45 O ( 0.000000, 0.000000, 0.133242) 46 Ru ( 0.000000, 0.000000, -0.156362) 47 Ru ( 0.000000, 0.000000, 0.574460) 48 Ru ( 0.000000, 0.000000, -0.077820) 49 Ru ( 0.000000, 0.000000, 0.026811) 50 Ru ( 0.000000, 0.000000, 0.000035) 51 Ru ( 0.000000, 0.000000, -0.115707) 52 Ru ( 0.000000, 0.000000, -0.009052) 53 Ru ( 0.000000, 0.000000, -0.229768) 54 Ru ( 0.000000, 0.000000, -0.148689) 55 Ru ( 0.000000, 0.000000, 0.547015) 56 Ru ( 0.000000, 0.000000, -0.076544) 57 Ru ( 0.000000, 0.000000, 0.039594) 58 Ru ( 0.000000, 0.000000, 0.042528) 59 Ru ( 0.000000, 0.000000, -0.054312) 60 Ru ( 0.000000, 0.000000, -0.152529) 61 Ru ( 0.000000, 0.000000, 0.554574) 62 Ru ( 0.000000, 0.000000, -0.080162) 63 Ru ( 0.000000, 0.000000, 0.035407) 64 Ru ( 0.000000, 0.000000, -0.093053) 65 Ru ( 0.000000, 0.000000, -0.014442) 66 Ru ( 0.000000, 0.000000, 0.003253) 67 O ( 0.000000, 0.000000, -0.017001) 68 O ( 0.000000, 0.000000, -0.015713) 69 O ( 0.000000, 0.000000, 0.027182) 70 Ni ( 0.000000, 0.000000, 0.208296) 71 Ni ( 0.000000, 0.000000, 0.631793) 72 Ni ( 0.000000, 0.000000, 1.045326) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.172444 Potential: -538.358308 External: +0.000000 XC: -383.708615 Entropy (-ST): -1.620381 Local: +23.769176 -------------------------- Free energy: -513.745684 Extrapolated: -512.935494 Dipole-layer corrected work functions: 5.650064, 6.398743 eV Spin contamination: 1.681069 electrons Fermi level: -6.02440 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.15401 0.26172 -6.00097 0.14723 0 338 -6.13768 0.25211 -5.96594 0.11929 0 339 -6.05936 0.19550 -5.94187 0.10154 0 340 -6.04701 0.18543 -5.91046 0.08081 1 337 -6.17030 0.27046 -5.97164 0.12369 1 338 -6.14130 0.25432 -5.94725 0.10538 1 339 -6.06757 0.20209 -5.89799 0.07342 1 340 -6.03814 0.17810 -5.88525 0.06639 Gap: 0.035 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=341, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00011 0.06786 -0.36337 1 O 0.00009 -0.01625 0.43080 2 O -0.47966 -0.00707 -0.67121 3 O 0.47970 -0.00702 -0.67113 4 O -0.00006 -0.00557 0.01230 5 O -0.00108 -0.02267 0.42100 6 O -0.03610 0.01865 -0.07530 7 O 0.03586 0.01813 -0.07696 8 O 0.00305 -0.36484 -0.25899 9 O -0.00327 0.04825 0.21037 10 O -0.02069 0.07697 0.06736 11 O 0.01767 0.07586 0.06566 12 O -0.00243 -0.38181 -0.21845 13 O -0.02822 -0.06469 0.05230 14 O -0.00009 -0.03664 -0.38437 15 O 0.00052 0.01905 0.41770 16 O -0.47174 0.00379 -0.66854 17 O 0.47179 0.00379 -0.66848 18 O 0.00098 0.01126 -0.00614 19 O -0.00161 -0.07875 0.37072 20 O -0.05450 -0.02217 -0.04986 21 O 0.05410 -0.02226 -0.05185 22 O -0.00560 0.02528 -0.01488 23 O 0.00489 0.01131 -0.16593 24 O -0.00904 0.02768 0.05410 25 O 0.01282 0.02974 0.06057 26 O 0.08660 -0.04878 0.25277 27 O -0.05032 -0.03685 0.25516 28 O 0.00001 -0.03493 -0.34810 29 O 0.00061 -0.00330 0.42347 30 O -0.46727 0.00222 -0.67249 31 O 0.46733 0.00214 -0.67242 32 O 0.00202 0.02498 -0.00220 33 O -0.00283 0.07199 0.41657 34 O -0.01813 0.00199 -0.04630 35 O 0.01790 0.00264 -0.04763 36 O -0.00534 0.16133 0.07594 37 O 0.00501 -0.02789 0.26458 38 O 0.05805 0.06611 -0.11885 39 O -0.05926 0.06343 -0.12289 40 O 0.00369 0.16781 0.03538 41 O -0.05586 0.00439 0.08559 42 O 0.03791 0.01151 0.08880 43 O 0.00006 0.01068 1.50309 44 O 0.00004 -0.00676 1.51105 45 O 0.00010 -0.00683 1.50760 46 Ru 0.00002 0.00694 1.66484 47 Ru -0.00021 0.00401 -2.46129 48 Ru -0.00048 0.03139 0.35460 49 Ru 0.00058 0.06373 -0.26352 50 Ru -0.00034 -0.17604 -0.19285 51 Ru -0.00024 -0.15896 -0.34067 52 Ru -0.00380 -0.29814 0.20993 53 Ru 0.00090 0.19802 0.19364 54 Ru 0.00000 -0.00176 1.67321 55 Ru -0.00045 0.00887 -2.43198 56 Ru -0.00184 -0.03509 0.54369 57 Ru 0.00070 0.02446 -0.32339 58 Ru -0.00091 0.02930 0.14457 59 Ru -0.00056 0.17375 -0.32891 60 Ru 0.00001 -0.00611 1.64705 61 Ru -0.00030 -0.01048 -2.43394 62 Ru -0.00188 0.01083 0.37346 63 Ru 0.00037 -0.07876 -0.36066 64 Ru -0.00049 0.12125 -0.22268 65 Ru -0.00130 0.01486 0.03671 66 Ru 0.00251 0.32057 0.12258 67 O 0.03407 0.14526 0.06351 68 O -0.00142 -0.13600 0.13609 69 O 0.02470 -0.06426 0.03708 70 Ni -0.00506 0.01430 0.08092 71 Ni -0.00160 0.02748 0.02046 72 Ni 0.00221 0.01523 -0.91561 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197258 0.015073 20.159680 ( 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 -0.001884 -0.019187 23.353231 ( 0.0000, 0.0000, 0.0000) 9 O 3.196253 0.008772 22.732452 ( 0.0000, 0.0000, 0.0000) 10 O 1.238119 1.564131 21.420001 ( 0.0000, 0.0000, 0.0000) 11 O 5.155766 1.564251 21.420004 ( 0.0000, 0.0000, 0.0000) 12 O -0.009129 0.060336 25.810301 ( 0.0000, 0.0000, 0.0000) 13 O 4.437897 1.569854 24.729952 ( 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 3.196682 3.104197 20.184224 ( 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 -0.002489 3.069836 23.471729 ( 0.0000, 0.0000, 0.0000) 23 O 3.195461 3.105228 22.604519 ( 0.0000, 0.0000, 0.0000) 24 O 1.238716 4.651329 21.412161 ( 0.0000, 0.0000, 0.0000) 25 O 5.153801 4.650632 21.411990 ( 0.0000, 0.0000, 0.0000) 26 O 4.429082 4.678893 24.661359 ( 0.0000, 0.0000, 0.0000) 27 O 1.958464 4.677680 24.658074 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196656 6.204930 20.168561 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003482 6.261828 23.253765 ( 0.0000, 0.0000, 0.0000) 37 O 3.195987 6.212905 22.652026 ( 0.0000, 0.0000, 0.0000) 38 O 1.252513 7.788791 21.402370 ( 0.0000, 0.0000, 0.0000) 39 O 5.140153 7.789194 21.401353 ( 0.0000, 0.0000, 0.0000) 40 O -0.003866 6.219064 25.706697 ( 0.0000, 0.0000, 0.0000) 41 O 4.416780 7.736015 24.587282 ( 0.0000, 0.0000, 0.0000) 42 O 1.970347 7.739848 24.584733 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000943 0.016030 21.416951 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196938 1.529161 21.471163 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194230 0.009071 24.876698 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003661 1.430423 24.608446 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001036 3.113835 21.438892 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196204 4.676403 21.456389 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001394 6.224021 21.433416 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196513 7.777995 21.450098 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193207 6.166243 24.942132 ( 0.0000, 0.0000, 0.0000) 67 O 3.183917 6.221251 26.615266 ( 0.0000, 0.0000, 0.0000) 68 O 3.198806 -0.067061 26.562942 ( 0.0000, 0.0000, 0.0000) 69 O 1.951166 1.568993 24.732997 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003798 7.725686 24.599063 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003614 4.773573 24.554586 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194013 3.135867 24.578121 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:44:53 -2.06 +inf -513.057211 3 1 +3.5261 iter: 2 05:45:43 -2.69 -2.85 -513.847553 3 1 +3.5991 iter: 3 05:46:33 -2.94 -2.10 -513.460614 3 1 +2.9321 iter: 4 05:47:23 -3.36 -2.29 -513.041116 3 1 +3.2857 iter: 5 05:48:14 -4.02 -2.85 -513.016144 3 1 +3.3946 iter: 6 05:49:04 -4.30 -3.06 -512.995394 3 1 +3.4724 iter: 7 05:49:54 -4.71 -3.27 -512.998390 2 1 +3.4858 iter: 8 05:50:44 -4.83 -3.30 -512.998061 2 1 +3.5064 iter: 9 05:51:34 -5.14 -3.15 -513.000422 2 1 +3.4681 iter: 10 05:52:24 -5.25 -3.46 -512.999900 3 1 +3.5079 iter: 11 05:53:15 -5.09 -3.25 -513.001860 3 1 +3.4639 iter: 12 05:54:05 -5.37 -3.36 -512.995738 2 1 +3.4799 iter: 13 05:54:55 -5.59 -3.58 -513.001441 2 1 +3.4651 iter: 14 05:55:45 -5.27 -3.45 -512.996141 3 1 +3.4840 iter: 15 05:56:35 -5.24 -3.74 -512.996128 2 1 +3.4943 iter: 16 05:57:25 -5.49 -3.80 -512.999718 2 1 +3.4727 iter: 17 05:58:15 -6.01 -3.66 -512.998684 2 1 +3.4777 iter: 18 05:59:05 -6.23 -3.82 -512.997159 2 1 +3.4791 iter: 19 05:59:55 -6.47 -4.02 -512.998551 2 1 +3.4789 iter: 20 06:00:45 -6.77 -3.97 -512.997398 2 1 +3.4822 iter: 21 06:01:35 -6.60 -4.24 -512.997558 2 1 +3.4851 iter: 22 06:02:26 -6.89 -4.40 -512.998588 2 1 +3.4802 iter: 23 06:03:16 -7.17 -4.04 -512.997852 2 1 +3.4833 iter: 24 06:04:06 -6.78 -4.31 -512.997625 2 1 +3.4864 iter: 25 06:04:56 -6.88 -4.55 -512.997346 2 1 +3.4868 iter: 26 06:05:46 -7.36 -4.44 -512.997551 2 1 +3.4871 iter: 27 06:06:36 -7.55 -4.49 -512.997661 2 1 +3.4863 Converged after 27 iterations. Dipole moment: (-54.296178, -50.106922, -0.251685) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.485646) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000600) 1 O ( 0.000000, 0.000000, 0.025651) 2 O ( 0.000000, 0.000000, -0.010550) 3 O ( 0.000000, 0.000000, -0.010551) 4 O ( 0.000000, 0.000000, -0.016241) 5 O ( 0.000000, 0.000000, 0.001913) 6 O ( 0.000000, 0.000000, -0.001304) 7 O ( 0.000000, 0.000000, -0.001300) 8 O ( 0.000000, 0.000000, -0.006170) 9 O ( 0.000000, 0.000000, -0.007707) 10 O ( 0.000000, 0.000000, 0.001930) 11 O ( 0.000000, 0.000000, 0.001938) 12 O ( 0.000000, 0.000000, -0.048527) 13 O ( 0.000000, 0.000000, 0.029117) 14 O ( 0.000000, 0.000000, -0.000211) 15 O ( 0.000000, 0.000000, 0.022544) 16 O ( 0.000000, 0.000000, -0.010249) 17 O ( 0.000000, 0.000000, -0.010247) 18 O ( 0.000000, 0.000000, -0.006375) 19 O ( 0.000000, 0.000000, -0.002614) 20 O ( 0.000000, 0.000000, -0.001090) 21 O ( 0.000000, 0.000000, -0.001092) 22 O ( 0.000000, 0.000000, 0.010770) 23 O ( 0.000000, 0.000000, 0.050604) 24 O ( 0.000000, 0.000000, 0.000491) 25 O ( 0.000000, 0.000000, 0.000524) 26 O ( 0.000000, 0.000000, 0.037357) 27 O ( 0.000000, 0.000000, 0.037183) 28 O ( 0.000000, 0.000000, -0.002543) 29 O ( 0.000000, 0.000000, 0.024330) 30 O ( 0.000000, 0.000000, -0.010883) 31 O ( 0.000000, 0.000000, -0.010880) 32 O ( 0.000000, 0.000000, -0.007666) 33 O ( 0.000000, 0.000000, 0.002545) 34 O ( 0.000000, 0.000000, -0.000812) 35 O ( 0.000000, 0.000000, -0.000816) 36 O ( 0.000000, 0.000000, 0.085603) 37 O ( 0.000000, 0.000000, -0.008894) 38 O ( 0.000000, 0.000000, -0.000607) 39 O ( 0.000000, 0.000000, -0.000552) 40 O ( 0.000000, 0.000000, 0.109482) 41 O ( 0.000000, 0.000000, 0.003118) 42 O ( 0.000000, 0.000000, 0.003065) 43 O ( 0.000000, 0.000000, 0.139666) 44 O ( 0.000000, 0.000000, 0.140280) 45 O ( 0.000000, 0.000000, 0.134917) 46 Ru ( 0.000000, 0.000000, -0.163861) 47 Ru ( 0.000000, 0.000000, 0.579493) 48 Ru ( 0.000000, 0.000000, -0.076929) 49 Ru ( 0.000000, 0.000000, 0.027388) 50 Ru ( 0.000000, 0.000000, 0.000540) 51 Ru ( 0.000000, 0.000000, -0.137549) 52 Ru ( 0.000000, 0.000000, -0.012914) 53 Ru ( 0.000000, 0.000000, -0.210647) 54 Ru ( 0.000000, 0.000000, -0.151612) 55 Ru ( 0.000000, 0.000000, 0.552793) 56 Ru ( 0.000000, 0.000000, -0.077739) 57 Ru ( 0.000000, 0.000000, 0.040414) 58 Ru ( 0.000000, 0.000000, 0.049200) 59 Ru ( 0.000000, 0.000000, -0.069470) 60 Ru ( 0.000000, 0.000000, -0.160535) 61 Ru ( 0.000000, 0.000000, 0.564279) 62 Ru ( 0.000000, 0.000000, -0.080592) 63 Ru ( 0.000000, 0.000000, 0.034803) 64 Ru ( 0.000000, 0.000000, -0.092561) 65 Ru ( 0.000000, 0.000000, -0.009325) 66 Ru ( 0.000000, 0.000000, -0.002732) 67 O ( 0.000000, 0.000000, -0.020484) 68 O ( 0.000000, 0.000000, -0.017359) 69 O ( 0.000000, 0.000000, 0.029041) 70 Ni ( 0.000000, 0.000000, 0.189780) 71 Ni ( 0.000000, 0.000000, 0.639302) 72 Ni ( 0.000000, 0.000000, 1.067204) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.295198 Potential: -539.316750 External: +0.000000 XC: -383.936423 Entropy (-ST): -1.611142 Local: +23.765884 -------------------------- Free energy: -513.803232 Extrapolated: -512.997661 Dipole-layer corrected work functions: 5.650537, 6.414128 eV Spin contamination: 1.720746 electrons Fermi level: -6.03233 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16411 0.26294 -6.00682 0.14552 0 338 -6.14091 0.24920 -5.97426 0.11959 0 339 -6.06853 0.19650 -5.95142 0.10270 0 340 -6.05505 0.18552 -5.91848 0.08087 1 337 -6.17825 0.27047 -5.97994 0.12398 1 338 -6.14765 0.25337 -5.95625 0.10615 1 339 -6.08361 0.20848 -5.90392 0.07228 1 340 -6.04450 0.17679 -5.89039 0.06492 Gap: 0.023 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=341, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00011 0.07174 -0.36323 1 O 0.00010 -0.01455 0.43553 2 O -0.48013 -0.00767 -0.67110 3 O 0.48018 -0.00762 -0.67102 4 O -0.00011 -0.02174 0.01205 5 O -0.00109 -0.00946 0.39002 6 O -0.03687 0.02070 -0.07264 7 O 0.03660 0.02020 -0.07431 8 O 0.00397 -0.32884 -0.21388 9 O -0.00279 0.05932 0.17598 10 O -0.02511 0.05048 0.06510 11 O 0.02113 0.04926 0.06252 12 O 0.01343 -0.38205 -0.24774 13 O -0.06730 -0.10812 -0.02284 14 O -0.00009 -0.03596 -0.38354 15 O 0.00052 0.01895 0.41358 16 O -0.47223 0.00460 -0.66862 17 O 0.47228 0.00460 -0.66855 18 O 0.00179 0.01053 -0.07364 19 O -0.00170 -0.06840 0.38054 20 O -0.05418 -0.02436 -0.04855 21 O 0.05381 -0.02445 -0.05055 22 O -0.00439 0.04834 -0.10349 23 O 0.00446 -0.00491 -0.07857 24 O -0.00044 0.03911 0.04627 25 O 0.00584 0.04108 0.05302 26 O 0.03479 -0.01234 0.18413 27 O -0.03435 -0.01462 0.16692 28 O 0.00001 -0.03565 -0.34731 29 O 0.00058 -0.00450 0.42755 30 O -0.46734 0.00207 -0.67278 31 O 0.46739 0.00199 -0.67271 32 O 0.00250 0.05439 0.00647 33 O -0.00280 0.07118 0.40179 34 O -0.01704 0.00250 -0.04329 35 O 0.01678 0.00315 -0.04458 36 O -0.00849 0.11719 0.10827 37 O 0.00678 -0.01852 0.24235 38 O 0.06649 0.05265 -0.14189 39 O -0.06521 0.04907 -0.14449 40 O 0.00410 0.16744 0.03905 41 O -0.06121 0.00202 0.08701 42 O 0.04414 0.00719 0.09031 43 O 0.00005 0.00975 1.49972 44 O 0.00004 -0.00682 1.50758 45 O 0.00010 -0.00592 1.50415 46 Ru 0.00002 0.00711 1.66272 47 Ru -0.00023 0.00580 -2.46101 48 Ru -0.00045 0.02656 0.32979 49 Ru 0.00056 0.06996 -0.26593 50 Ru -0.00049 -0.16444 -0.14780 51 Ru -0.00055 -0.08788 -0.31152 52 Ru -0.00492 -0.30757 0.19003 53 Ru 0.00097 0.25998 0.31806 54 Ru 0.00000 -0.00190 1.67156 55 Ru -0.00044 0.00703 -2.43215 56 Ru -0.00184 -0.03335 0.53884 57 Ru 0.00073 0.01417 -0.32585 58 Ru -0.00081 0.02969 0.15013 59 Ru 0.00015 0.11272 -0.29540 60 Ru 0.00001 -0.00625 1.64449 61 Ru -0.00029 -0.01067 -2.44046 62 Ru -0.00179 0.01429 0.34756 63 Ru 0.00039 -0.08005 -0.38163 64 Ru -0.00007 0.09854 -0.15889 65 Ru -0.00093 0.01245 0.07205 66 Ru 0.00535 0.29714 0.12521 67 O 0.03067 0.15681 0.08270 68 O -0.00277 -0.13383 0.16890 69 O 0.05098 -0.09728 -0.03479 70 Ni -0.00558 0.03030 0.01406 71 Ni 0.00011 -0.04842 0.05553 72 Ni 0.00792 -0.01863 -0.64024 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197246 0.015760 20.159399 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001812 -0.029570 23.348086 ( 0.0000, 0.0000, 0.0000) 9 O 3.196178 0.010319 22.737141 ( 0.0000, 0.0000, 0.0000) 10 O 1.237039 1.566422 21.421633 ( 0.0000, 0.0000, 0.0000) 11 O 5.156752 1.566504 21.421588 ( 0.0000, 0.0000, 0.0000) 12 O -0.009093 0.051243 25.804702 ( 0.0000, 0.0000, 0.0000) 13 O 4.439538 1.569190 24.736226 ( 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 3.196705 3.104578 20.184348 ( 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 -0.002648 3.069292 23.480681 ( 0.0000, 0.0000, 0.0000) 23 O 3.195623 3.105677 22.591790 ( 0.0000, 0.0000, 0.0000) 24 O 1.238033 4.652262 21.413391 ( 0.0000, 0.0000, 0.0000) 25 O 5.154587 4.651618 21.413416 ( 0.0000, 0.0000, 0.0000) 26 O 4.431777 4.677180 24.673920 ( 0.0000, 0.0000, 0.0000) 27 O 1.956006 4.675968 24.670286 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196684 6.205031 20.167698 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003636 6.268893 23.251514 ( 0.0000, 0.0000, 0.0000) 37 O 3.196145 6.212214 22.658918 ( 0.0000, 0.0000, 0.0000) 38 O 1.254624 7.790547 21.398506 ( 0.0000, 0.0000, 0.0000) 39 O 5.138027 7.790855 21.397414 ( 0.0000, 0.0000, 0.0000) 40 O -0.003776 6.223099 25.707406 ( 0.0000, 0.0000, 0.0000) 41 O 4.416222 7.736391 24.590002 ( 0.0000, 0.0000, 0.0000) 42 O 1.970422 7.740430 24.587548 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000963 0.014741 21.411760 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196922 1.525311 21.465966 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194127 0.007601 24.882734 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003651 1.424054 24.602869 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001065 3.114868 21.442144 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196203 4.680650 21.451342 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001409 6.226835 21.428968 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196480 7.778283 21.452099 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193313 6.167481 24.945450 ( 0.0000, 0.0000, 0.0000) 67 O 3.184851 6.226566 26.617904 ( 0.0000, 0.0000, 0.0000) 68 O 3.198715 -0.072152 26.568388 ( 0.0000, 0.0000, 0.0000) 69 O 1.949223 1.568585 24.739069 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003932 7.725825 24.601615 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003589 4.779721 24.553907 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194229 3.134761 24.538137 ( 0.0000, 0.0000, 2.8000) 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 06:08:31 -2.07 +inf -513.398846 3 1 +3.2846 iter: 2 06:09:21 -1.95 -2.40 -544.832949 3 1 +0.9295 iter: 3 06:10:11 -2.05 -1.38 -513.210440 4 1 +2.4798 iter: 4 06:11:01 -2.84 -2.42 -513.111630 3 1 +3.2226 iter: 5 06:11:51 -3.42 -2.74 -513.062340 3 1 +3.3600 iter: 6 06:12:41 -3.88 -3.10 -513.050684 2 1 +3.4516 iter: 7 06:13:31 -4.26 -3.14 -513.049396 3 1 +3.4763 iter: 8 06:14:21 -4.42 -3.19 -513.044528 2 1 +3.5140 iter: 9 06:15:11 -4.56 -3.16 -513.073026 2 1 +3.3951 iter: 10 06:16:01 -4.67 -2.98 -513.040769 2 1 +3.4741 iter: 11 06:16:51 -5.16 -3.42 -513.042909 2 1 +3.4856 iter: 12 06:17:42 -5.23 -3.47 -513.046584 2 1 +3.4716 iter: 13 06:18:32 -5.50 -3.61 -513.044283 3 1 +3.4620 iter: 14 06:19:22 -5.57 -3.63 -513.045833 2 1 +3.4692 iter: 15 06:20:12 -5.56 -3.66 -513.046235 2 1 +3.4711 iter: 16 06:21:02 -5.66 -3.68 -513.044554 2 1 +3.4812 iter: 17 06:21:52 -5.79 -4.00 -513.042470 2 1 +3.4973 iter: 18 06:22:42 -6.14 -3.79 -513.044439 2 1 +3.4859 iter: 19 06:23:32 -6.85 -4.16 -513.044119 2 1 +3.4867 iter: 20 06:24:22 -6.80 -4.27 -513.044318 2 1 +3.4874 iter: 21 06:25:12 -7.20 -4.22 -513.044518 2 1 +3.4884 iter: 22 06:26:02 -7.21 -4.21 -513.044346 2 1 +3.4882 iter: 23 06:26:52 -6.96 -4.32 -513.044075 2 1 +3.4956 iter: 24 06:27:42 -6.96 -4.39 -513.044560 2 1 +3.4957 iter: 25 06:28:32 -7.14 -4.65 -513.044274 2 1 +3.4984 iter: 26 06:29:22 -7.50 -4.56 -513.044552 2 1 +3.4986 Converged after 26 iterations. Dipole moment: (-54.284559, -48.253724, -0.257262) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.492471) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000880) 1 O ( 0.000000, 0.000000, 0.025828) 2 O ( 0.000000, 0.000000, -0.010592) 3 O ( 0.000000, 0.000000, -0.010592) 4 O ( 0.000000, 0.000000, -0.017532) 5 O ( 0.000000, 0.000000, 0.001739) 6 O ( 0.000000, 0.000000, -0.001297) 7 O ( 0.000000, 0.000000, -0.001293) 8 O ( 0.000000, 0.000000, -0.006219) 9 O ( 0.000000, 0.000000, -0.008427) 10 O ( 0.000000, 0.000000, 0.001912) 11 O ( 0.000000, 0.000000, 0.001921) 12 O ( 0.000000, 0.000000, -0.035439) 13 O ( 0.000000, 0.000000, 0.031156) 14 O ( 0.000000, 0.000000, -0.000171) 15 O ( 0.000000, 0.000000, 0.022543) 16 O ( 0.000000, 0.000000, -0.010305) 17 O ( 0.000000, 0.000000, -0.010304) 18 O ( 0.000000, 0.000000, -0.006596) 19 O ( 0.000000, 0.000000, -0.002289) 20 O ( 0.000000, 0.000000, -0.001090) 21 O ( 0.000000, 0.000000, -0.001092) 22 O ( 0.000000, 0.000000, 0.010702) 23 O ( 0.000000, 0.000000, 0.047233) 24 O ( 0.000000, 0.000000, 0.000446) 25 O ( 0.000000, 0.000000, 0.000476) 26 O ( 0.000000, 0.000000, 0.041805) 27 O ( 0.000000, 0.000000, 0.041588) 28 O ( 0.000000, 0.000000, -0.002681) 29 O ( 0.000000, 0.000000, 0.024494) 30 O ( 0.000000, 0.000000, -0.011074) 31 O ( 0.000000, 0.000000, -0.011071) 32 O ( 0.000000, 0.000000, -0.008827) 33 O ( 0.000000, 0.000000, 0.002271) 34 O ( 0.000000, 0.000000, -0.000796) 35 O ( 0.000000, 0.000000, -0.000802) 36 O ( 0.000000, 0.000000, 0.085486) 37 O ( 0.000000, 0.000000, -0.008661) 38 O ( 0.000000, 0.000000, -0.000514) 39 O ( 0.000000, 0.000000, -0.000455) 40 O ( 0.000000, 0.000000, 0.107908) 41 O ( 0.000000, 0.000000, 0.003061) 42 O ( 0.000000, 0.000000, 0.003023) 43 O ( 0.000000, 0.000000, 0.139032) 44 O ( 0.000000, 0.000000, 0.139394) 45 O ( 0.000000, 0.000000, 0.134408) 46 Ru ( 0.000000, 0.000000, -0.166562) 47 Ru ( 0.000000, 0.000000, 0.575663) 48 Ru ( 0.000000, 0.000000, -0.074040) 49 Ru ( 0.000000, 0.000000, 0.027812) 50 Ru ( 0.000000, 0.000000, 0.000906) 51 Ru ( 0.000000, 0.000000, -0.158865) 52 Ru ( 0.000000, 0.000000, -0.015774) 53 Ru ( 0.000000, 0.000000, -0.185278) 54 Ru ( 0.000000, 0.000000, -0.150271) 55 Ru ( 0.000000, 0.000000, 0.550068) 56 Ru ( 0.000000, 0.000000, -0.077649) 57 Ru ( 0.000000, 0.000000, 0.040899) 58 Ru ( 0.000000, 0.000000, 0.055091) 59 Ru ( 0.000000, 0.000000, -0.084321) 60 Ru ( 0.000000, 0.000000, -0.163586) 61 Ru ( 0.000000, 0.000000, 0.564515) 62 Ru ( 0.000000, 0.000000, -0.079310) 63 Ru ( 0.000000, 0.000000, 0.033434) 64 Ru ( 0.000000, 0.000000, -0.091782) 65 Ru ( 0.000000, 0.000000, -0.004972) 66 Ru ( 0.000000, 0.000000, -0.009467) 67 O ( 0.000000, 0.000000, -0.023454) 68 O ( 0.000000, 0.000000, -0.017949) 69 O ( 0.000000, 0.000000, 0.031039) 70 Ni ( 0.000000, 0.000000, 0.166958) 71 Ni ( 0.000000, 0.000000, 0.640714) 72 Ni ( 0.000000, 0.000000, 1.091703) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.698905 Potential: -539.655732 External: +0.000000 XC: -384.048036 Entropy (-ST): -1.603472 Local: +23.762047 -------------------------- Free energy: -513.846288 Extrapolated: -513.044552 Dipole-layer corrected work functions: 5.650356, 6.430866 eV Spin contamination: 1.724360 electrons Fermi level: -6.04061 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17578 0.26480 -6.01306 0.14385 0 338 -6.14556 0.24689 -5.98296 0.11991 0 339 -6.07745 0.19702 -5.96043 0.10321 0 340 -6.06579 0.18754 -5.92721 0.08114 1 337 -6.18683 0.27062 -5.98853 0.12422 1 338 -6.15382 0.25208 -5.96595 0.10719 1 339 -6.09924 0.21417 -5.91308 0.07279 1 340 -6.05265 0.17668 -5.89501 0.06303 No gap Forces in eV/Ang: 0 O -0.00010 0.07534 -0.36325 1 O 0.00010 -0.01247 0.43708 2 O -0.47904 -0.00812 -0.67125 3 O 0.47909 -0.00806 -0.67116 4 O -0.00016 -0.05358 0.00165 5 O -0.00110 0.00274 0.34606 6 O -0.03776 0.02182 -0.06953 7 O 0.03746 0.02136 -0.07119 8 O 0.00042 -0.21307 -0.17100 9 O -0.00094 0.06370 0.12346 10 O -0.02771 0.01078 0.05425 11 O 0.02318 0.00983 0.05060 12 O 0.00534 -0.35567 -0.21418 13 O -0.08939 -0.12255 -0.08585 14 O -0.00009 -0.03485 -0.38295 15 O 0.00051 0.01866 0.40648 16 O -0.47132 0.00529 -0.66891 17 O 0.47137 0.00529 -0.66885 18 O 0.00177 0.00709 -0.12637 19 O -0.00179 -0.05918 0.39695 20 O -0.05403 -0.02530 -0.04651 21 O 0.05369 -0.02538 -0.04847 22 O -0.00413 0.07178 -0.20180 23 O 0.01568 -0.00674 -0.13331 24 O 0.00863 0.04384 0.02883 25 O -0.00382 0.04544 0.03457 26 O 0.00254 0.01055 0.11631 27 O -0.00593 -0.01234 0.11309 28 O 0.00002 -0.03717 -0.34688 29 O 0.00054 -0.00575 0.42952 30 O -0.46605 0.00190 -0.67325 31 O 0.46610 0.00183 -0.67318 32 O 0.00247 0.09562 0.00747 33 O -0.00277 0.07019 0.37773 34 O -0.01539 0.00296 -0.04095 35 O 0.01512 0.00358 -0.04220 36 O -0.00985 0.08157 0.12058 37 O -0.00084 -0.00128 0.14566 38 O 0.06093 0.02969 -0.14444 39 O -0.05153 0.02838 -0.14153 40 O -0.00083 0.14589 0.05873 41 O -0.05705 0.00086 0.07513 42 O 0.04738 0.00241 0.07836 43 O 0.00004 0.00880 1.50255 44 O 0.00004 -0.00675 1.50986 45 O 0.00010 -0.00516 1.50666 46 Ru 0.00003 0.00748 1.66154 47 Ru -0.00024 0.00831 -2.45877 48 Ru -0.00041 0.01999 0.30669 49 Ru 0.00053 0.07861 -0.26807 50 Ru -0.00047 -0.13779 -0.10071 51 Ru -0.00086 -0.03562 -0.25826 52 Ru -0.00763 -0.27704 0.19257 53 Ru 0.00037 0.21696 0.34199 54 Ru -0.00000 -0.00190 1.67101 55 Ru -0.00043 0.00451 -2.43071 56 Ru -0.00180 -0.03148 0.52710 57 Ru 0.00074 0.00091 -0.32693 58 Ru -0.00058 0.03467 0.15245 59 Ru 0.00145 0.07306 -0.23819 60 Ru 0.00001 -0.00669 1.64318 61 Ru -0.00028 -0.01097 -2.44439 62 Ru -0.00166 0.01945 0.32388 63 Ru 0.00035 -0.08126 -0.40074 64 Ru 0.00091 0.07735 -0.09987 65 Ru -0.00026 0.01029 0.10299 66 Ru 0.00286 0.23463 0.13379 67 O 0.00845 0.15533 0.10144 68 O -0.00319 -0.11908 0.17102 69 O 0.06606 -0.10916 -0.08529 70 Ni -0.00525 0.03933 -0.04928 71 Ni 0.00019 -0.08173 0.08897 72 Ni 0.00354 0.00572 -0.29782 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197232 0.015542 20.158959 ( 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 -0.001783 -0.040743 23.341766 ( 0.0000, 0.0000, 0.0000) 9 O 3.196117 0.012591 22.742421 ( 0.0000, 0.0000, 0.0000) 10 O 1.235607 1.568355 21.423684 ( 0.0000, 0.0000, 0.0000) 11 O 5.158036 1.568392 21.423539 ( 0.0000, 0.0000, 0.0000) 12 O -0.009127 0.038848 25.797363 ( 0.0000, 0.0000, 0.0000) 13 O 4.440164 1.567184 24.741191 ( 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 3.196745 3.104993 20.182569 ( 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 -0.002850 3.069695 23.486949 ( 0.0000, 0.0000, 0.0000) 23 O 3.196100 3.106069 22.576269 ( 0.0000, 0.0000, 0.0000) 24 O 1.237519 4.653711 21.414690 ( 0.0000, 0.0000, 0.0000) 25 O 5.155245 4.653132 21.414959 ( 0.0000, 0.0000, 0.0000) 26 O 4.434176 4.675801 24.687282 ( 0.0000, 0.0000, 0.0000) 27 O 1.953767 4.674079 24.683453 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196736 6.206601 20.166860 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003910 6.276582 23.250368 ( 0.0000, 0.0000, 0.0000) 37 O 3.196192 6.211728 22.666079 ( 0.0000, 0.0000, 0.0000) 38 O 1.257322 7.792329 21.393086 ( 0.0000, 0.0000, 0.0000) 39 O 5.135516 7.792559 21.392022 ( 0.0000, 0.0000, 0.0000) 40 O -0.003761 6.228349 25.708972 ( 0.0000, 0.0000, 0.0000) 41 O 4.415188 7.736781 24.593377 ( 0.0000, 0.0000, 0.0000) 42 O 1.970966 7.740999 24.591051 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000988 0.012562 21.406066 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196892 1.521694 21.458976 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193909 0.004065 24.890879 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003646 1.418532 24.600304 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001098 3.116346 21.446980 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196235 4.685208 21.444748 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001402 6.230187 21.424253 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196453 7.778646 21.455602 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193415 6.169914 24.950279 ( 0.0000, 0.0000, 0.0000) 67 O 3.185586 6.233564 26.621886 ( 0.0000, 0.0000, 0.0000) 68 O 3.198584 -0.078391 26.575722 ( 0.0000, 0.0000, 0.0000) 69 O 1.947964 1.567010 24.744014 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004116 7.726457 24.602939 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003560 4.785040 24.554470 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194426 3.133989 24.498145 ( 0.0000, 0.0000, 2.8000) 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 06:31:17 -2.01 +inf -513.130939 3 1 +3.4677 iter: 2 06:32:07 -2.60 -2.83 -515.401444 3 1 +3.4234 iter: 3 06:32:58 -2.89 -1.87 -513.098332 3 1 +3.3744 iter: 4 06:33:48 -3.57 -2.90 -513.103326 3 1 +3.4399 iter: 5 06:34:38 -3.97 -3.06 -513.087015 3 1 +3.4380 iter: 6 06:35:28 -4.40 -3.12 -513.081048 3 1 +3.5122 iter: 7 06:36:18 -4.92 -3.23 -513.080218 3 1 +3.5284 iter: 8 06:37:08 -4.99 -3.21 -513.089172 2 1 +3.4823 iter: 9 06:37:58 -5.05 -3.25 -513.078630 2 1 +3.5194 iter: 10 06:38:48 -5.44 -3.46 -513.084156 2 1 +3.4969 iter: 11 06:39:39 -5.32 -3.40 -513.080294 2 1 +3.5123 iter: 12 06:40:29 -5.34 -3.72 -513.079919 2 1 +3.5145 iter: 13 06:41:19 -5.49 -3.78 -513.081983 3 1 +3.5244 iter: 14 06:42:09 -5.51 -3.77 -513.081921 3 1 +3.5108 iter: 15 06:42:59 -5.74 -3.77 -513.080315 2 1 +3.5201 iter: 16 06:43:49 -6.24 -4.14 -513.082918 2 1 +3.5112 iter: 17 06:44:39 -6.42 -3.77 -513.080823 2 1 +3.5178 iter: 18 06:45:29 -6.69 -4.19 -513.081139 2 1 +3.5184 iter: 19 06:46:19 -6.71 -4.22 -513.081138 2 1 +3.5212 iter: 20 06:47:09 -6.83 -4.34 -513.081138 2 1 +3.5177 iter: 21 06:47:59 -7.12 -4.23 -513.081211 2 1 +3.5207 iter: 22 06:48:49 -6.83 -4.44 -513.081729 2 1 +3.5212 iter: 23 06:49:39 -6.45 -4.36 -513.079725 2 1 +3.5341 iter: 24 06:50:29 -6.38 -3.75 -513.081343 2 1 +3.5267 iter: 25 06:51:19 -7.13 -4.53 -513.081336 2 1 +3.5251 iter: 26 06:52:09 -7.69 -4.58 -513.081287 1 1 +3.5249 Converged after 26 iterations. Dipole moment: (-54.251914, -45.765379, -0.261388) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.522643) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001106) 1 O ( 0.000000, 0.000000, 0.026150) 2 O ( 0.000000, 0.000000, -0.010868) 3 O ( 0.000000, 0.000000, -0.010869) 4 O ( 0.000000, 0.000000, -0.018885) 5 O ( 0.000000, 0.000000, 0.001568) 6 O ( 0.000000, 0.000000, -0.001289) 7 O ( 0.000000, 0.000000, -0.001287) 8 O ( 0.000000, 0.000000, -0.006168) 9 O ( 0.000000, 0.000000, -0.009027) 10 O ( 0.000000, 0.000000, 0.001830) 11 O ( 0.000000, 0.000000, 0.001845) 12 O ( 0.000000, 0.000000, -0.023517) 13 O ( 0.000000, 0.000000, 0.033432) 14 O ( 0.000000, 0.000000, -0.000073) 15 O ( 0.000000, 0.000000, 0.022715) 16 O ( 0.000000, 0.000000, -0.010593) 17 O ( 0.000000, 0.000000, -0.010592) 18 O ( 0.000000, 0.000000, -0.006853) 19 O ( 0.000000, 0.000000, -0.001974) 20 O ( 0.000000, 0.000000, -0.001104) 21 O ( 0.000000, 0.000000, -0.001106) 22 O ( 0.000000, 0.000000, 0.010751) 23 O ( 0.000000, 0.000000, 0.045332) 24 O ( 0.000000, 0.000000, 0.000346) 25 O ( 0.000000, 0.000000, 0.000379) 26 O ( 0.000000, 0.000000, 0.046603) 27 O ( 0.000000, 0.000000, 0.046383) 28 O ( 0.000000, 0.000000, -0.002792) 29 O ( 0.000000, 0.000000, 0.024789) 30 O ( 0.000000, 0.000000, -0.011500) 31 O ( 0.000000, 0.000000, -0.011496) 32 O ( 0.000000, 0.000000, -0.010037) 33 O ( 0.000000, 0.000000, 0.001941) 34 O ( 0.000000, 0.000000, -0.000772) 35 O ( 0.000000, 0.000000, -0.000782) 36 O ( 0.000000, 0.000000, 0.085738) 37 O ( 0.000000, 0.000000, -0.008383) 38 O ( 0.000000, 0.000000, -0.000509) 39 O ( 0.000000, 0.000000, -0.000447) 40 O ( 0.000000, 0.000000, 0.107371) 41 O ( 0.000000, 0.000000, 0.003024) 42 O ( 0.000000, 0.000000, 0.002996) 43 O ( 0.000000, 0.000000, 0.140163) 44 O ( 0.000000, 0.000000, 0.140300) 45 O ( 0.000000, 0.000000, 0.135641) 46 Ru ( 0.000000, 0.000000, -0.172463) 47 Ru ( 0.000000, 0.000000, 0.579990) 48 Ru ( 0.000000, 0.000000, -0.071954) 49 Ru ( 0.000000, 0.000000, 0.028703) 50 Ru ( 0.000000, 0.000000, 0.000416) 51 Ru ( 0.000000, 0.000000, -0.177371) 52 Ru ( 0.000000, 0.000000, -0.018636) 53 Ru ( 0.000000, 0.000000, -0.160997) 54 Ru ( 0.000000, 0.000000, -0.152244) 55 Ru ( 0.000000, 0.000000, 0.555431) 56 Ru ( 0.000000, 0.000000, -0.078368) 57 Ru ( 0.000000, 0.000000, 0.041497) 58 Ru ( 0.000000, 0.000000, 0.061079) 59 Ru ( 0.000000, 0.000000, -0.096854) 60 Ru ( 0.000000, 0.000000, -0.169693) 61 Ru ( 0.000000, 0.000000, 0.571919) 62 Ru ( 0.000000, 0.000000, -0.078904) 63 Ru ( 0.000000, 0.000000, 0.032394) 64 Ru ( 0.000000, 0.000000, -0.090739) 65 Ru ( 0.000000, 0.000000, -0.002646) 66 Ru ( 0.000000, 0.000000, -0.016155) 67 O ( 0.000000, 0.000000, -0.026081) 68 O ( 0.000000, 0.000000, -0.018778) 69 O ( 0.000000, 0.000000, 0.033268) 70 Ni ( 0.000000, 0.000000, 0.143997) 71 Ni ( 0.000000, 0.000000, 0.641351) 72 Ni ( 0.000000, 0.000000, 1.123263) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.070181 Potential: -539.981986 External: +0.000000 XC: -384.130322 Entropy (-ST): -1.594727 Local: +23.758203 -------------------------- Free energy: -513.878651 Extrapolated: -513.081287 Dipole-layer corrected work functions: 5.650737, 6.443767 eV Spin contamination: 1.743970 electrons Fermi level: -6.04725 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.18920 0.26842 -6.01848 0.14286 0 338 -6.14850 0.24450 -5.98963 0.11994 0 339 -6.08485 0.19764 -5.96853 0.10426 0 340 -6.08404 0.19699 -5.93335 0.08084 1 337 -6.19353 0.27065 -5.99513 0.12419 1 338 -6.15786 0.25046 -5.97389 0.10813 1 339 -6.11374 0.22012 -5.91821 0.07193 1 340 -6.05815 0.17574 -5.89937 0.06187 No gap Forces in eV/Ang: 0 O -0.00007 0.07764 -0.36245 1 O 0.00010 -0.00951 0.43947 2 O -0.47962 -0.00866 -0.67108 3 O 0.47968 -0.00860 -0.67098 4 O -0.00013 -0.07437 -0.00680 5 O -0.00110 0.01502 0.30132 6 O -0.03838 0.02164 -0.06727 7 O 0.03806 0.02122 -0.06889 8 O -0.00854 -0.01928 -0.06708 9 O 0.00244 0.05550 0.06913 10 O -0.03179 -0.02239 0.03985 11 O 0.02739 -0.02368 0.03464 12 O 0.02293 -0.35631 -0.18229 13 O -0.08246 -0.12690 -0.12245 14 O -0.00009 -0.03345 -0.38146 15 O 0.00051 0.01822 0.39901 16 O -0.47193 0.00594 -0.66886 17 O 0.47200 0.00593 -0.66880 18 O 0.00068 0.00322 -0.16423 19 O -0.00188 -0.05040 0.42038 20 O -0.05375 -0.02467 -0.04487 21 O 0.05345 -0.02472 -0.04677 22 O -0.00593 0.07702 -0.22686 23 O -0.00414 -0.00558 -0.03476 24 O 0.01139 0.04845 0.01228 25 O -0.00938 0.05034 0.01452 26 O 0.00031 0.07245 0.04642 27 O 0.00350 0.07158 0.03813 28 O 0.00003 -0.03795 -0.34605 29 O 0.00049 -0.00759 0.43262 30 O -0.46628 0.00188 -0.67335 31 O 0.46633 0.00182 -0.67328 32 O 0.00190 0.12075 0.00516 33 O -0.00271 0.06908 0.35572 34 O -0.01392 0.00343 -0.04056 35 O 0.01363 0.00398 -0.04175 36 O 0.00066 0.03694 0.08947 37 O -0.00541 -0.00367 0.06450 38 O 0.04096 0.00804 -0.11694 39 O -0.02843 0.00902 -0.10948 40 O -0.00749 0.12385 0.05089 41 O -0.05293 0.00316 0.07106 42 O 0.05004 0.00280 0.07146 43 O 0.00002 0.00770 1.50058 44 O 0.00006 -0.00678 1.50685 45 O 0.00009 -0.00413 1.50440 46 Ru 0.00004 0.00823 1.66036 47 Ru -0.00026 0.01108 -2.45777 48 Ru -0.00034 0.00846 0.28363 49 Ru 0.00048 0.09345 -0.27113 50 Ru 0.00031 -0.08665 -0.04028 51 Ru -0.00045 0.01001 -0.16977 52 Ru -0.00887 -0.19301 0.15314 53 Ru -0.00243 0.13624 0.28515 54 Ru -0.00001 -0.00216 1.67064 55 Ru -0.00044 0.00126 -2.43075 56 Ru -0.00181 -0.03000 0.50214 57 Ru 0.00075 -0.01786 -0.32722 58 Ru -0.00069 0.03120 0.13766 59 Ru 0.00296 0.03007 -0.16564 60 Ru 0.00000 -0.00728 1.64221 61 Ru -0.00023 -0.01096 -2.44937 62 Ru -0.00147 0.03046 0.30103 63 Ru 0.00030 -0.08190 -0.42051 64 Ru 0.00259 0.04144 -0.02548 65 Ru 0.00152 0.01790 0.11019 66 Ru 0.00016 0.12784 0.12646 67 O -0.02252 0.16509 0.13639 68 O -0.00558 -0.12849 0.18093 69 O 0.05860 -0.12334 -0.12179 70 Ni -0.00433 0.04628 -0.11915 71 Ni 0.00032 -0.09171 0.11105 72 Ni 0.00004 0.03109 -0.02596 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197217 0.013943 20.158358 ( 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 -0.001991 -0.049343 23.335944 ( 0.0000, 0.0000, 0.0000) 9 O 3.196137 0.015492 22.747856 ( 0.0000, 0.0000, 0.0000) 10 O 1.233729 1.569452 21.426072 ( 0.0000, 0.0000, 0.0000) 11 O 5.159708 1.569424 21.425736 ( 0.0000, 0.0000, 0.0000) 12 O -0.008600 0.021637 25.788012 ( 0.0000, 0.0000, 0.0000) 13 O 4.439529 1.563267 24.743495 ( 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 3.196781 3.105388 20.177924 ( 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 -0.003153 3.071330 23.488935 ( 0.0000, 0.0000, 0.0000) 23 O 3.196255 3.106363 22.562386 ( 0.0000, 0.0000, 0.0000) 24 O 1.237248 4.655873 21.415920 ( 0.0000, 0.0000, 0.0000) 25 O 5.155650 4.655386 21.416413 ( 0.0000, 0.0000, 0.0000) 26 O 4.436402 4.676320 24.699702 ( 0.0000, 0.0000, 0.0000) 27 O 1.951833 4.674356 24.695504 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196808 6.210231 20.166139 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004038 6.283840 23.250386 ( 0.0000, 0.0000, 0.0000) 37 O 3.196101 6.211183 22.672902 ( 0.0000, 0.0000, 0.0000) 38 O 1.260257 7.793889 21.386503 ( 0.0000, 0.0000, 0.0000) 39 O 5.132987 7.794086 21.385632 ( 0.0000, 0.0000, 0.0000) 40 O -0.003939 6.234962 25.711136 ( 0.0000, 0.0000, 0.0000) 41 O 4.413428 7.737220 24.597605 ( 0.0000, 0.0000, 0.0000) 42 O 1.972299 7.741579 24.595373 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000997 0.009696 21.400771 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196862 1.518951 21.450719 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193554 -0.001387 24.900456 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003712 1.414691 24.601778 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001141 3.118178 21.453498 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196327 4.689485 21.436744 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001336 6.233582 21.420236 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196471 7.779354 21.460659 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193482 6.173089 24.956698 ( 0.0000, 0.0000, 0.0000) 67 O 3.185576 6.242794 26.628123 ( 0.0000, 0.0000, 0.0000) 68 O 3.198347 -0.086341 26.585509 ( 0.0000, 0.0000, 0.0000) 69 O 1.947631 1.563439 24.746307 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004346 7.727848 24.601544 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003527 4.788452 24.556985 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194571 3.134045 24.463409 ( 0.0000, 0.0000, 2.8000) 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 06:54:04 -2.01 +inf -513.421731 3 1 +3.3393 iter: 2 06:54:54 -1.98 -2.40 -542.066060 3 1 +1.2858 iter: 3 06:55:44 -2.10 -1.39 -513.101924 4 1 +2.7940 iter: 4 06:56:34 -2.97 -2.66 -513.119579 3 1 +3.2810 iter: 5 06:57:24 -3.46 -3.00 -513.105289 3 1 +3.4271 iter: 6 06:58:14 -3.90 -3.13 -513.111689 3 1 +3.5240 iter: 7 06:59:04 -4.20 -3.06 -513.106387 3 1 +3.5080 iter: 8 06:59:54 -4.53 -3.17 -513.104293 3 1 +3.5334 iter: 9 07:00:44 -4.72 -3.31 -513.112008 2 1 +3.5097 iter: 10 07:01:35 -5.14 -3.26 -513.102678 2 1 +3.5429 iter: 11 07:02:25 -5.38 -3.41 -513.104643 2 1 +3.5330 iter: 12 07:03:15 -5.27 -3.54 -513.105128 2 1 +3.5275 iter: 13 07:04:05 -5.33 -3.68 -513.103423 2 1 +3.5370 iter: 14 07:04:55 -5.36 -3.74 -513.106682 2 1 +3.5382 iter: 15 07:05:45 -5.83 -3.67 -513.104293 2 1 +3.5468 iter: 16 07:06:35 -6.01 -3.92 -513.106934 2 1 +3.5303 iter: 17 07:07:25 -5.96 -3.60 -513.104499 2 1 +3.5451 iter: 18 07:08:15 -6.18 -4.05 -513.104655 2 1 +3.5452 iter: 19 07:09:05 -6.46 -4.19 -513.104337 2 1 +3.5491 iter: 20 07:09:55 -6.55 -4.20 -513.105740 2 1 +3.5466 iter: 21 07:10:46 -6.75 -3.98 -513.104689 2 1 +3.5499 iter: 22 07:11:36 -7.34 -4.29 -513.104875 2 1 +3.5513 iter: 23 07:12:26 -7.27 -4.31 -513.105045 2 1 +3.5490 iter: 24 07:13:16 -7.27 -4.25 -513.104681 2 1 +3.5532 iter: 25 07:14:06 -7.00 -4.35 -513.104812 2 1 +3.5559 iter: 26 07:14:56 -6.82 -4.56 -513.105359 2 1 +3.5559 iter: 27 07:15:46 -7.11 -4.65 -513.105161 2 1 +3.5575 iter: 28 07:16:36 -7.34 -4.90 -513.105210 2 1 +3.5587 iter: 29 07:17:27 -7.70 -4.81 -513.105334 2 1 +3.5584 Converged after 29 iterations. Dipole moment: (-54.227843, -42.708886, -0.265502) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.556289) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001246) 1 O ( 0.000000, 0.000000, 0.026362) 2 O ( 0.000000, 0.000000, -0.010901) 3 O ( 0.000000, 0.000000, -0.010903) 4 O ( 0.000000, 0.000000, -0.020048) 5 O ( 0.000000, 0.000000, 0.001325) 6 O ( 0.000000, 0.000000, -0.001244) 7 O ( 0.000000, 0.000000, -0.001243) 8 O ( 0.000000, 0.000000, -0.005951) 9 O ( 0.000000, 0.000000, -0.009550) 10 O ( 0.000000, 0.000000, 0.001666) 11 O ( 0.000000, 0.000000, 0.001684) 12 O ( 0.000000, 0.000000, -0.010843) 13 O ( 0.000000, 0.000000, 0.035562) 14 O ( 0.000000, 0.000000, 0.000059) 15 O ( 0.000000, 0.000000, 0.022858) 16 O ( 0.000000, 0.000000, -0.010637) 17 O ( 0.000000, 0.000000, -0.010635) 18 O ( 0.000000, 0.000000, -0.007067) 19 O ( 0.000000, 0.000000, -0.001671) 20 O ( 0.000000, 0.000000, -0.001101) 21 O ( 0.000000, 0.000000, -0.001103) 22 O ( 0.000000, 0.000000, 0.010706) 23 O ( 0.000000, 0.000000, 0.044639) 24 O ( 0.000000, 0.000000, 0.000165) 25 O ( 0.000000, 0.000000, 0.000198) 26 O ( 0.000000, 0.000000, 0.051095) 27 O ( 0.000000, 0.000000, 0.050871) 28 O ( 0.000000, 0.000000, -0.002813) 29 O ( 0.000000, 0.000000, 0.024976) 30 O ( 0.000000, 0.000000, -0.011668) 31 O ( 0.000000, 0.000000, -0.011665) 32 O ( 0.000000, 0.000000, -0.011076) 33 O ( 0.000000, 0.000000, 0.001597) 34 O ( 0.000000, 0.000000, -0.000712) 35 O ( 0.000000, 0.000000, -0.000724) 36 O ( 0.000000, 0.000000, 0.085434) 37 O ( 0.000000, 0.000000, -0.008164) 38 O ( 0.000000, 0.000000, -0.000602) 39 O ( 0.000000, 0.000000, -0.000541) 40 O ( 0.000000, 0.000000, 0.106346) 41 O ( 0.000000, 0.000000, 0.002897) 42 O ( 0.000000, 0.000000, 0.002876) 43 O ( 0.000000, 0.000000, 0.140300) 44 O ( 0.000000, 0.000000, 0.140358) 45 O ( 0.000000, 0.000000, 0.135929) 46 Ru ( 0.000000, 0.000000, -0.174483) 47 Ru ( 0.000000, 0.000000, 0.579493) 48 Ru ( 0.000000, 0.000000, -0.068797) 49 Ru ( 0.000000, 0.000000, 0.029534) 50 Ru ( 0.000000, 0.000000, -0.000747) 51 Ru ( 0.000000, 0.000000, -0.192517) 52 Ru ( 0.000000, 0.000000, -0.020805) 53 Ru ( 0.000000, 0.000000, -0.131255) 54 Ru ( 0.000000, 0.000000, -0.151156) 55 Ru ( 0.000000, 0.000000, 0.556215) 56 Ru ( 0.000000, 0.000000, -0.078004) 57 Ru ( 0.000000, 0.000000, 0.041913) 58 Ru ( 0.000000, 0.000000, 0.065127) 59 Ru ( 0.000000, 0.000000, -0.106453) 60 Ru ( 0.000000, 0.000000, -0.171867) 61 Ru ( 0.000000, 0.000000, 0.572966) 62 Ru ( 0.000000, 0.000000, -0.077694) 63 Ru ( 0.000000, 0.000000, 0.031053) 64 Ru ( 0.000000, 0.000000, -0.089052) 65 Ru ( 0.000000, 0.000000, -0.003066) 66 Ru ( 0.000000, 0.000000, -0.021493) 67 O ( 0.000000, 0.000000, -0.027577) 68 O ( 0.000000, 0.000000, -0.019187) 69 O ( 0.000000, 0.000000, 0.035356) 70 Ni ( 0.000000, 0.000000, 0.117594) 71 Ni ( 0.000000, 0.000000, 0.638720) 72 Ni ( 0.000000, 0.000000, 1.155341) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.795889 Potential: -539.763518 External: +0.000000 XC: -384.104294 Entropy (-ST): -1.587665 Local: +23.760421 -------------------------- Free energy: -513.899166 Extrapolated: -513.105334 Dipole-layer corrected work functions: 5.650162, 6.455670 eV Spin contamination: 1.736186 electrons Fermi level: -6.05292 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20538 0.27374 -6.02374 0.14252 0 338 -6.15195 0.24305 -5.99532 0.11996 0 339 -6.10617 0.21002 -5.97459 0.10454 0 340 -6.08975 0.19702 -5.93875 0.08067 1 337 -6.20010 0.27111 -6.00001 0.12358 1 338 -6.16094 0.24885 -5.98064 0.10893 1 339 -6.12562 0.22472 -5.92453 0.07230 1 340 -6.06429 0.17614 -5.90307 0.06088 No gap Forces in eV/Ang: 0 O -0.00003 0.07825 -0.36081 1 O 0.00010 -0.00613 0.44022 2 O -0.47856 -0.00934 -0.67053 3 O 0.47861 -0.00928 -0.67043 4 O 0.00027 -0.07862 -0.01501 5 O -0.00105 0.02535 0.25804 6 O -0.03767 0.01912 -0.06596 7 O 0.03735 0.01879 -0.06747 8 O -0.01059 0.07375 -0.00569 9 O 0.00222 0.02700 -0.00570 10 O -0.02793 -0.04413 0.02013 11 O 0.02601 -0.04540 0.01442 12 O 0.04273 -0.25038 -0.12030 13 O -0.05601 -0.13245 -0.13065 14 O -0.00009 -0.03186 -0.37940 15 O 0.00052 0.01796 0.38886 16 O -0.47102 0.00674 -0.66836 17 O 0.47109 0.00672 -0.66831 18 O -0.00262 -0.00194 -0.16929 19 O -0.00189 -0.04295 0.44721 20 O -0.05263 -0.02134 -0.04349 21 O 0.05237 -0.02135 -0.04533 22 O -0.00439 0.06160 -0.18280 23 O 0.00053 0.00870 -0.07375 24 O 0.01191 0.04898 -0.00436 25 O -0.01120 0.05109 -0.00493 26 O -0.04271 0.08730 -0.00972 27 O 0.01976 0.11628 -0.01536 28 O 0.00005 -0.03793 -0.34549 29 O 0.00046 -0.00990 0.43446 30 O -0.46522 0.00184 -0.67301 31 O 0.46526 0.00177 -0.67295 32 O 0.00093 0.12440 -0.00497 33 O -0.00262 0.06910 0.33713 34 O -0.01196 0.00390 -0.04303 35 O 0.01170 0.00435 -0.04418 36 O 0.00599 -0.04069 0.05876 37 O -0.00726 0.00037 0.00873 38 O 0.01117 -0.00490 -0.06334 39 O -0.01214 -0.00126 -0.06705 40 O -0.01390 0.10914 0.03578 41 O -0.03825 0.00918 0.06231 42 O 0.04472 0.00446 0.05797 43 O 0.00001 0.00604 1.50252 44 O 0.00007 -0.00667 1.50738 45 O 0.00009 -0.00272 1.50584 46 Ru 0.00005 0.00855 1.65892 47 Ru -0.00025 0.01353 -2.45393 48 Ru -0.00034 -0.00910 0.26387 49 Ru 0.00039 0.11317 -0.27266 50 Ru 0.00145 -0.00939 0.02441 51 Ru -0.00044 0.03882 -0.03914 52 Ru -0.00877 -0.06662 0.14121 53 Ru -0.00643 0.00957 0.15508 54 Ru 0.00000 -0.00228 1.67003 55 Ru -0.00044 -0.00154 -2.42807 56 Ru -0.00182 -0.02951 0.46012 57 Ru 0.00069 -0.04003 -0.32498 58 Ru -0.00070 0.01844 0.10657 59 Ru 0.00228 -0.00777 -0.06198 60 Ru -0.00000 -0.00758 1.64149 61 Ru -0.00020 -0.01121 -2.45041 62 Ru -0.00137 0.04889 0.28240 63 Ru 0.00018 -0.08304 -0.43605 64 Ru 0.00415 -0.00276 0.03929 65 Ru 0.00393 0.02495 0.09089 66 Ru -0.00155 0.01400 0.14317 67 O -0.01442 0.15923 0.11553 68 O -0.00832 -0.10508 0.10306 69 O 0.03567 -0.13874 -0.12209 70 Ni -0.00194 0.03351 -0.17013 71 Ni 0.00020 -0.04326 0.12621 72 Ni -0.00261 0.02653 0.28912 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197218 0.011739 20.157900 ( 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 -0.002268 -0.051194 23.333486 ( 0.0000, 0.0000, 0.0000) 9 O 3.196185 0.017117 22.749848 ( 0.0000, 0.0000, 0.0000) 10 O 1.232516 1.568976 21.427387 ( 0.0000, 0.0000, 0.0000) 11 O 5.160806 1.568899 21.426868 ( 0.0000, 0.0000, 0.0000) 12 O -0.007571 0.010191 25.782101 ( 0.0000, 0.0000, 0.0000) 13 O 4.437948 1.559068 24.741355 ( 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 3.196745 3.105493 20.172789 ( 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 -0.003349 3.073263 23.485288 ( 0.0000, 0.0000, 0.0000) 23 O 3.196342 3.106607 22.556407 ( 0.0000, 0.0000, 0.0000) 24 O 1.237424 4.657635 21.416316 ( 0.0000, 0.0000, 0.0000) 25 O 5.155543 4.657224 21.416884 ( 0.0000, 0.0000, 0.0000) 26 O 4.436284 4.678222 24.703693 ( 0.0000, 0.0000, 0.0000) 27 O 1.951591 4.676702 24.699251 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196856 6.214081 20.165849 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003985 6.285533 23.251961 ( 0.0000, 0.0000, 0.0000) 37 O 3.195927 6.210999 22.675672 ( 0.0000, 0.0000, 0.0000) 38 O 1.261559 7.794382 21.382792 ( 0.0000, 0.0000, 0.0000) 39 O 5.131820 7.794636 21.381917 ( 0.0000, 0.0000, 0.0000) 40 O -0.004272 6.239625 25.712667 ( 0.0000, 0.0000, 0.0000) 41 O 4.411935 7.737540 24.600386 ( 0.0000, 0.0000, 0.0000) 42 O 1.973756 7.741857 24.598106 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000973 0.008133 21.399273 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196842 1.518704 21.446512 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193249 -0.005332 24.906788 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003859 1.414493 24.606380 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001169 3.119213 21.458088 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196405 4.690926 21.432222 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001231 6.234836 21.419393 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196553 7.780107 21.464290 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193480 6.175203 24.961917 ( 0.0000, 0.0000, 0.0000) 67 O 3.185307 6.249264 26.632640 ( 0.0000, 0.0000, 0.0000) 68 O 3.198100 -0.091255 26.591091 ( 0.0000, 0.0000, 0.0000) 69 O 1.948440 1.559256 24.744330 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004471 7.729055 24.597629 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003513 4.788391 24.560526 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194576 3.134627 24.457406 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:19:21 -2.57 +inf -513.146154 3 1 +3.6184 iter: 2 07:20:11 -2.81 -2.82 -515.854050 3 1 +2.7009 iter: 3 07:21:01 -2.92 -1.91 -513.102572 3 1 +3.3168 iter: 4 07:21:51 -3.73 -2.87 -513.163369 3 1 +3.4576 iter: 5 07:22:42 -3.91 -2.76 -513.114331 2 1 +3.5815 iter: 6 07:23:32 -4.23 -3.21 -513.117118 3 1 +3.5520 iter: 7 07:24:22 -4.44 -3.32 -513.115392 2 1 +3.5760 iter: 8 07:25:12 -4.62 -3.47 -513.119638 2 1 +3.5793 iter: 9 07:26:02 -4.80 -3.48 -513.119656 2 1 +3.5789 iter: 10 07:26:52 -5.08 -3.30 -513.121254 3 1 +3.5632 iter: 11 07:27:43 -5.32 -3.68 -513.119184 2 1 +3.5860 iter: 12 07:28:33 -5.64 -3.38 -513.120680 2 1 +3.5651 iter: 13 07:29:23 -5.87 -3.72 -513.120725 2 1 +3.5714 iter: 14 07:30:13 -5.76 -3.76 -513.120547 2 1 +3.5668 iter: 15 07:31:03 -5.78 -3.94 -513.119913 2 1 +3.5691 iter: 16 07:31:53 -6.03 -4.10 -513.120471 2 1 +3.5700 iter: 17 07:32:44 -6.38 -4.15 -513.119758 2 1 +3.5736 iter: 18 07:33:34 -6.55 -4.23 -513.121389 2 1 +3.5663 iter: 19 07:34:24 -6.69 -3.91 -513.120119 2 1 +3.5704 iter: 20 07:35:14 -7.07 -4.34 -513.120255 2 1 +3.5726 iter: 21 07:36:04 -7.17 -4.40 -513.120095 2 1 +3.5712 iter: 22 07:36:54 -7.41 -4.42 -513.120107 2 1 +3.5736 Converged after 22 iterations. Dipole moment: (-54.239336, -40.866295, -0.263525) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.569527) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001294) 1 O ( 0.000000, 0.000000, 0.026287) 2 O ( 0.000000, 0.000000, -0.010924) 3 O ( 0.000000, 0.000000, -0.010926) 4 O ( 0.000000, 0.000000, -0.020363) 5 O ( 0.000000, 0.000000, 0.001186) 6 O ( 0.000000, 0.000000, -0.001211) 7 O ( 0.000000, 0.000000, -0.001210) 8 O ( 0.000000, 0.000000, -0.005781) 9 O ( 0.000000, 0.000000, -0.009708) 10 O ( 0.000000, 0.000000, 0.001596) 11 O ( 0.000000, 0.000000, 0.001614) 12 O ( 0.000000, 0.000000, -0.004859) 13 O ( 0.000000, 0.000000, 0.036467) 14 O ( 0.000000, 0.000000, 0.000121) 15 O ( 0.000000, 0.000000, 0.022813) 16 O ( 0.000000, 0.000000, -0.010665) 17 O ( 0.000000, 0.000000, -0.010663) 18 O ( 0.000000, 0.000000, -0.007111) 19 O ( 0.000000, 0.000000, -0.001485) 20 O ( 0.000000, 0.000000, -0.001098) 21 O ( 0.000000, 0.000000, -0.001099) 22 O ( 0.000000, 0.000000, 0.010552) 23 O ( 0.000000, 0.000000, 0.045000) 24 O ( 0.000000, 0.000000, 0.000065) 25 O ( 0.000000, 0.000000, 0.000097) 26 O ( 0.000000, 0.000000, 0.052519) 27 O ( 0.000000, 0.000000, 0.052281) 28 O ( 0.000000, 0.000000, -0.002794) 29 O ( 0.000000, 0.000000, 0.024865) 30 O ( 0.000000, 0.000000, -0.011770) 31 O ( 0.000000, 0.000000, -0.011766) 32 O ( 0.000000, 0.000000, -0.011278) 33 O ( 0.000000, 0.000000, 0.001471) 34 O ( 0.000000, 0.000000, -0.000682) 35 O ( 0.000000, 0.000000, -0.000693) 36 O ( 0.000000, 0.000000, 0.084886) 37 O ( 0.000000, 0.000000, -0.008127) 38 O ( 0.000000, 0.000000, -0.000687) 39 O ( 0.000000, 0.000000, -0.000626) 40 O ( 0.000000, 0.000000, 0.101225) 41 O ( 0.000000, 0.000000, 0.002733) 42 O ( 0.000000, 0.000000, 0.002713) 43 O ( 0.000000, 0.000000, 0.140693) 44 O ( 0.000000, 0.000000, 0.140873) 45 O ( 0.000000, 0.000000, 0.136437) 46 Ru ( 0.000000, 0.000000, -0.176511) 47 Ru ( 0.000000, 0.000000, 0.581331) 48 Ru ( 0.000000, 0.000000, -0.067593) 49 Ru ( 0.000000, 0.000000, 0.030117) 50 Ru ( 0.000000, 0.000000, -0.001654) 51 Ru ( 0.000000, 0.000000, -0.198155) 52 Ru ( 0.000000, 0.000000, -0.022389) 53 Ru ( 0.000000, 0.000000, -0.111370) 54 Ru ( 0.000000, 0.000000, -0.151421) 55 Ru ( 0.000000, 0.000000, 0.558819) 56 Ru ( 0.000000, 0.000000, -0.077604) 57 Ru ( 0.000000, 0.000000, 0.042186) 58 Ru ( 0.000000, 0.000000, 0.066801) 59 Ru ( 0.000000, 0.000000, -0.108567) 60 Ru ( 0.000000, 0.000000, -0.173959) 61 Ru ( 0.000000, 0.000000, 0.574882) 62 Ru ( 0.000000, 0.000000, -0.077660) 63 Ru ( 0.000000, 0.000000, 0.030612) 64 Ru ( 0.000000, 0.000000, -0.086990) 65 Ru ( 0.000000, 0.000000, -0.004682) 66 Ru ( 0.000000, 0.000000, -0.023598) 67 O ( 0.000000, 0.000000, -0.028502) 68 O ( 0.000000, 0.000000, -0.019872) 69 O ( 0.000000, 0.000000, 0.036228) 70 Ni ( 0.000000, 0.000000, 0.100215) 71 Ni ( 0.000000, 0.000000, 0.635976) 72 Ni ( 0.000000, 0.000000, 1.169759) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.504421 Potential: -539.545781 External: +0.000000 XC: -384.050680 Entropy (-ST): -1.585348 Local: +23.764606 -------------------------- Free energy: -513.912781 Extrapolated: -513.120107 Dipole-layer corrected work functions: 5.650669, 6.450180 eV Spin contamination: 1.726279 electrons Fermi level: -6.05042 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20820 0.27629 -6.02213 0.14325 0 338 -6.14904 0.24277 -5.99317 0.12022 0 339 -6.10796 0.21333 -5.97270 0.10497 0 340 -6.08629 0.19624 -5.93554 0.08023 1 337 -6.19820 0.27141 -5.99662 0.12288 1 338 -6.15767 0.24835 -5.97776 0.10865 1 339 -6.12623 0.22698 -5.92148 0.07198 1 340 -6.06109 0.17554 -5.90117 0.06118 No gap Forces in eV/Ang: 0 O 0.00000 0.07686 -0.36013 1 O 0.00011 -0.00399 0.43816 2 O -0.48003 -0.00946 -0.67086 3 O 0.48007 -0.00939 -0.67075 4 O 0.00035 -0.05454 -0.01155 5 O -0.00075 0.03045 0.24516 6 O -0.03658 0.01529 -0.06815 7 O 0.03627 0.01493 -0.06957 8 O -0.01069 0.10102 0.02558 9 O 0.00163 0.00850 -0.04939 10 O -0.01749 -0.03630 0.01007 11 O 0.01658 -0.03760 0.00315 12 O 0.03874 -0.25896 -0.10726 13 O -0.03560 -0.14201 -0.10014 14 O -0.00009 -0.03082 -0.38124 15 O 0.00057 0.01799 0.38014 16 O -0.47270 0.00693 -0.66861 17 O 0.47277 0.00690 -0.66855 18 O -0.00339 -0.00085 -0.15912 19 O -0.00188 -0.04073 0.46313 20 O -0.05222 -0.01667 -0.04456 21 O 0.05199 -0.01657 -0.04642 22 O -0.00343 0.03490 -0.10676 23 O 0.00560 0.01944 -0.01642 24 O 0.00978 0.04779 -0.01170 25 O -0.00809 0.04983 -0.01342 26 O -0.03019 0.07919 -0.00540 27 O 0.01320 0.10830 -0.00137 28 O 0.00006 -0.03693 -0.34652 29 O 0.00046 -0.01161 0.43240 30 O -0.46685 0.00178 -0.67343 31 O 0.46687 0.00171 -0.67337 32 O 0.00078 0.09367 -0.00884 33 O -0.00245 0.06864 0.33297 34 O -0.01098 0.00404 -0.05013 35 O 0.01073 0.00441 -0.05127 36 O 0.00397 -0.04459 0.03456 37 O -0.00406 0.01074 -0.02059 38 O 0.00320 -0.00604 -0.03812 39 O -0.00577 -0.00529 -0.04427 40 O -0.01769 0.10436 0.02604 41 O -0.02422 0.01208 0.04893 42 O 0.03904 0.00394 0.04969 43 O 0.00001 0.00474 1.50629 44 O 0.00006 -0.00649 1.51015 45 O 0.00010 -0.00171 1.50942 46 Ru 0.00006 0.00914 1.65833 47 Ru -0.00024 0.01517 -2.45629 48 Ru -0.00036 -0.02158 0.25733 49 Ru 0.00033 0.12452 -0.27245 50 Ru 0.00092 0.04264 0.03912 51 Ru -0.00029 0.02585 0.03333 52 Ru -0.00554 0.03793 0.07202 53 Ru -0.00958 -0.06176 0.01336 54 Ru 0.00001 -0.00216 1.67045 55 Ru -0.00044 -0.00320 -2.43110 56 Ru -0.00196 -0.02992 0.41599 57 Ru 0.00058 -0.05103 -0.32235 58 Ru -0.00075 0.01064 0.05144 59 Ru 0.00110 -0.00518 0.00615 60 Ru 0.00000 -0.00834 1.64170 61 Ru -0.00018 -0.01158 -2.45320 62 Ru -0.00137 0.06301 0.27737 63 Ru 0.00000 -0.08397 -0.44189 64 Ru 0.00313 -0.02659 0.06123 65 Ru 0.00318 0.01971 0.05441 66 Ru -0.00343 -0.05521 0.09804 67 O 0.00105 0.13629 0.12744 68 O -0.00746 -0.06312 0.10250 69 O 0.01975 -0.14391 -0.08662 70 Ni 0.00057 0.01218 -0.16812 71 Ni -0.00227 0.00213 0.10453 72 Ni -0.00550 0.01198 0.31798 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu 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 3.197231 0.005958 20.156906 ( 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 -0.003119 -0.051124 23.329661 ( 0.0000, 0.0000, 0.0000) 9 O 3.196323 0.020316 22.751827 ( 0.0000, 0.0000, 0.0000) 10 O 1.229904 1.566958 21.430151 ( 0.0000, 0.0000, 0.0000) 11 O 5.163176 1.566753 21.429057 ( 0.0000, 0.0000, 0.0000) 12 O -0.004524 -0.020169 25.767560 ( 0.0000, 0.0000, 0.0000) 13 O 4.433328 1.546251 24.733221 ( 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 3.196576 3.105671 20.157998 ( 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 -0.003816 3.078061 23.473450 ( 0.0000, 0.0000, 0.0000) 23 O 3.196725 3.107643 22.547686 ( 0.0000, 0.0000, 0.0000) 24 O 1.238168 4.662411 21.416679 ( 0.0000, 0.0000, 0.0000) 25 O 5.155002 4.662201 21.417324 ( 0.0000, 0.0000, 0.0000) 26 O 4.435102 4.684282 24.709698 ( 0.0000, 0.0000, 0.0000) 27 O 1.951717 4.684359 24.705047 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196978 6.224078 20.165240 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003815 6.286779 23.256911 ( 0.0000, 0.0000, 0.0000) 37 O 3.195512 6.211130 22.679936 ( 0.0000, 0.0000, 0.0000) 38 O 1.264004 7.795102 21.374819 ( 0.0000, 0.0000, 0.0000) 39 O 5.129596 7.795445 21.373768 ( 0.0000, 0.0000, 0.0000) 40 O -0.005478 6.251696 25.716325 ( 0.0000, 0.0000, 0.0000) 41 O 4.408263 7.738465 24.606922 ( 0.0000, 0.0000, 0.0000) 42 O 1.977901 7.742415 24.604656 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000907 0.006134 21.397810 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196798 1.518969 21.439300 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192538 -0.012231 24.919971 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004456 1.414597 24.616910 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001246 3.121400 21.467882 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196575 4.693503 21.423674 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000951 6.236239 21.419646 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196791 7.782065 21.472311 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193352 6.178606 24.974193 ( 0.0000, 0.0000, 0.0000) 67 O 3.184938 6.265119 26.645168 ( 0.0000, 0.0000, 0.0000) 68 O 3.197429 -0.101695 26.604767 ( 0.0000, 0.0000, 0.0000) 69 O 1.951134 1.546501 24.736950 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004667 7.731596 24.584868 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003596 4.787267 24.570553 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194375 3.136170 24.459959 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:38:48 -1.87 +inf -513.324673 4 1 +3.5161 iter: 2 07:39:38 -2.24 -2.50 -520.203461 4 1 +2.4751 iter: 3 07:40:28 -2.39 -1.71 -513.338284 3 1 +3.3337 iter: 4 07:41:18 -2.98 -2.34 -513.251158 3 1 +3.2017 iter: 5 07:42:08 -3.42 -2.60 -513.152305 3 1 +3.5193 iter: 6 07:42:58 -3.96 -2.83 -513.144866 3 1 +3.5631 iter: 7 07:43:48 -4.29 -3.11 -513.141073 2 1 +3.5674 iter: 8 07:44:39 -4.49 -3.22 -513.148152 3 1 +3.5433 iter: 9 07:45:29 -4.94 -3.16 -513.137899 3 1 +3.5692 iter: 10 07:46:19 -4.85 -3.38 -513.140341 3 1 +3.6015 iter: 11 07:47:09 -4.86 -3.37 -513.144482 3 1 +3.5489 iter: 12 07:47:59 -4.75 -3.28 -513.135534 2 1 +3.5860 iter: 13 07:48:49 -5.11 -3.48 -513.136633 2 1 +3.5913 iter: 14 07:49:39 -5.48 -3.61 -513.137603 2 1 +3.5864 iter: 15 07:50:29 -6.06 -3.90 -513.137449 2 1 +3.5876 iter: 16 07:51:19 -6.20 -3.95 -513.138871 2 1 +3.5854 iter: 17 07:52:09 -6.21 -3.91 -513.137491 2 1 +3.5906 iter: 18 07:52:59 -6.29 -4.02 -513.138390 2 1 +3.5866 iter: 19 07:53:49 -6.58 -4.13 -513.137706 2 1 +3.5959 iter: 20 07:54:39 -6.46 -4.01 -513.138745 2 1 +3.5897 iter: 21 07:55:29 -6.55 -4.09 -513.138417 2 1 +3.5915 iter: 22 07:56:19 -6.65 -4.34 -513.138293 2 1 +3.5934 iter: 23 07:57:09 -6.92 -4.53 -513.137883 2 1 +3.5958 iter: 24 07:57:59 -7.42 -4.52 -513.138295 2 1 +3.5965 Converged after 24 iterations. Dipole moment: (-54.257812, -36.718471, -0.259052) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.592184) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001255) 1 O ( 0.000000, 0.000000, 0.026379) 2 O ( 0.000000, 0.000000, -0.010787) 3 O ( 0.000000, 0.000000, -0.010791) 4 O ( 0.000000, 0.000000, -0.020707) 5 O ( 0.000000, 0.000000, 0.000974) 6 O ( 0.000000, 0.000000, -0.001101) 7 O ( 0.000000, 0.000000, -0.001096) 8 O ( 0.000000, 0.000000, -0.005334) 9 O ( 0.000000, 0.000000, -0.010064) 10 O ( 0.000000, 0.000000, 0.001370) 11 O ( 0.000000, 0.000000, 0.001387) 12 O ( 0.000000, 0.000000, 0.001777) 13 O ( 0.000000, 0.000000, 0.037308) 14 O ( 0.000000, 0.000000, 0.000182) 15 O ( 0.000000, 0.000000, 0.023193) 16 O ( 0.000000, 0.000000, -0.010535) 17 O ( 0.000000, 0.000000, -0.010534) 18 O ( 0.000000, 0.000000, -0.006888) 19 O ( 0.000000, 0.000000, -0.001331) 20 O ( 0.000000, 0.000000, -0.001073) 21 O ( 0.000000, 0.000000, -0.001069) 22 O ( 0.000000, 0.000000, 0.010184) 23 O ( 0.000000, 0.000000, 0.045735) 24 O ( 0.000000, 0.000000, -0.000258) 25 O ( 0.000000, 0.000000, -0.000226) 26 O ( 0.000000, 0.000000, 0.053916) 27 O ( 0.000000, 0.000000, 0.053606) 28 O ( 0.000000, 0.000000, -0.002616) 29 O ( 0.000000, 0.000000, 0.024886) 30 O ( 0.000000, 0.000000, -0.011723) 31 O ( 0.000000, 0.000000, -0.011719) 32 O ( 0.000000, 0.000000, -0.011246) 33 O ( 0.000000, 0.000000, 0.001373) 34 O ( 0.000000, 0.000000, -0.000584) 35 O ( 0.000000, 0.000000, -0.000593) 36 O ( 0.000000, 0.000000, 0.083576) 37 O ( 0.000000, 0.000000, -0.008104) 38 O ( 0.000000, 0.000000, -0.000947) 39 O ( 0.000000, 0.000000, -0.000886) 40 O ( 0.000000, 0.000000, 0.094003) 41 O ( 0.000000, 0.000000, 0.002424) 42 O ( 0.000000, 0.000000, 0.002395) 43 O ( 0.000000, 0.000000, 0.140000) 44 O ( 0.000000, 0.000000, 0.140603) 45 O ( 0.000000, 0.000000, 0.135954) 46 Ru ( 0.000000, 0.000000, -0.175527) 47 Ru ( 0.000000, 0.000000, 0.581043) 48 Ru ( 0.000000, 0.000000, -0.065124) 49 Ru ( 0.000000, 0.000000, 0.030136) 50 Ru ( 0.000000, 0.000000, -0.002682) 51 Ru ( 0.000000, 0.000000, -0.201739) 52 Ru ( 0.000000, 0.000000, -0.022152) 53 Ru ( 0.000000, 0.000000, -0.085697) 54 Ru ( 0.000000, 0.000000, -0.149561) 55 Ru ( 0.000000, 0.000000, 0.559656) 56 Ru ( 0.000000, 0.000000, -0.074768) 57 Ru ( 0.000000, 0.000000, 0.042337) 58 Ru ( 0.000000, 0.000000, 0.064657) 59 Ru ( 0.000000, 0.000000, -0.105086) 60 Ru ( 0.000000, 0.000000, -0.172864) 61 Ru ( 0.000000, 0.000000, 0.571242) 62 Ru ( 0.000000, 0.000000, -0.077239) 63 Ru ( 0.000000, 0.000000, 0.030292) 64 Ru ( 0.000000, 0.000000, -0.084335) 65 Ru ( 0.000000, 0.000000, -0.011841) 66 Ru ( 0.000000, 0.000000, -0.024581) 67 O ( 0.000000, 0.000000, -0.029173) 68 O ( 0.000000, 0.000000, -0.019411) 69 O ( 0.000000, 0.000000, 0.037029) 70 Ni ( 0.000000, 0.000000, 0.076647) 71 Ni ( 0.000000, 0.000000, 0.630944) 72 Ni ( 0.000000, 0.000000, 1.193452) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.032919 Potential: -538.325075 External: +0.000000 XC: -383.843639 Entropy (-ST): -1.582834 Local: +23.788917 -------------------------- Free energy: -513.929712 Extrapolated: -513.138295 Dipole-layer corrected work functions: 5.650611, 6.436553 eV Spin contamination: 1.685946 electrons Fermi level: -6.04358 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.21043 0.28046 -6.01793 0.14540 0 338 -6.14333 0.24352 -5.98744 0.12107 0 339 -6.10553 0.21670 -5.96467 0.10412 0 340 -6.07538 0.19294 -5.92766 0.07960 1 337 -6.19307 0.27227 -5.98706 0.12078 1 338 -6.14873 0.24702 -5.96942 0.10755 1 339 -6.12320 0.22972 -5.91437 0.07183 1 340 -6.05468 0.17590 -5.89728 0.06267 No gap Forces in eV/Ang: 0 O 0.00008 0.07257 -0.35826 1 O 0.00009 0.00074 0.43413 2 O -0.47886 -0.00969 -0.67120 3 O 0.47886 -0.00962 -0.67109 4 O 0.00055 0.01997 0.00572 5 O -0.00004 0.03534 0.22599 6 O -0.03290 0.00586 -0.07165 7 O 0.03259 0.00537 -0.07301 8 O -0.00812 0.17334 0.07439 9 O -0.00064 -0.01412 -0.11926 10 O 0.02222 0.00602 -0.00409 11 O -0.02048 0.00617 -0.01064 12 O 0.00123 -0.04914 0.04927 13 O 0.06539 -0.09571 0.01827 14 O -0.00005 -0.02843 -0.37906 15 O 0.00073 0.01786 0.36326 16 O -0.47173 0.00703 -0.66888 17 O 0.47181 0.00696 -0.66882 18 O 0.00914 0.01830 0.10556 19 O -0.00176 -0.03857 0.51194 20 O -0.05013 -0.00494 -0.04543 21 O 0.04993 -0.00455 -0.04737 22 O 0.00007 -0.04866 0.16811 23 O 0.00215 0.02364 0.07445 24 O 0.00066 0.02030 -0.02010 25 O 0.00318 0.02209 -0.02542 26 O 0.00108 0.01819 0.00869 27 O 0.00927 0.02509 0.02829 28 O 0.00005 -0.03383 -0.34755 29 O 0.00044 -0.01558 0.42817 30 O -0.46656 0.00191 -0.67375 31 O 0.46655 0.00185 -0.67369 32 O 0.00058 -0.01655 0.00265 33 O -0.00173 0.07492 0.33429 34 O -0.00677 0.00453 -0.06168 35 O 0.00657 0.00476 -0.06278 36 O 0.00058 -0.04407 -0.02848 37 O 0.00281 0.01531 -0.09856 38 O -0.03230 -0.01582 0.02903 39 O 0.03280 -0.02089 0.02607 40 O -0.00520 0.02417 0.01320 41 O 0.05193 0.00806 -0.02649 42 O -0.02290 -0.00383 0.00020 43 O 0.00000 0.00190 1.50674 44 O 0.00006 -0.00634 1.50817 45 O 0.00010 0.00061 1.50864 46 Ru 0.00008 0.00958 1.65818 47 Ru -0.00023 0.01859 -2.46015 48 Ru -0.00027 -0.05287 0.25973 49 Ru 0.00019 0.15327 -0.27038 50 Ru -0.00181 0.09656 0.01980 51 Ru 0.00080 -0.01316 0.13663 52 Ru 0.00428 0.14232 0.06247 53 Ru -0.01143 -0.29983 -0.28216 54 Ru 0.00005 -0.00214 1.67050 55 Ru -0.00046 -0.00681 -2.43573 56 Ru -0.00251 -0.03268 0.31667 57 Ru 0.00034 -0.08040 -0.31389 58 Ru -0.00070 -0.00138 -0.05100 59 Ru -0.00054 0.02530 0.10314 60 Ru 0.00002 -0.00881 1.64371 61 Ru -0.00014 -0.01213 -2.45497 62 Ru -0.00128 0.10134 0.28243 63 Ru -0.00045 -0.08727 -0.43419 64 Ru 0.00054 -0.03601 0.04586 65 Ru 0.00069 0.01375 -0.03053 66 Ru -0.00301 -0.08896 0.10876 67 O -0.01757 0.09318 0.11384 68 O -0.00490 -0.00303 0.09116 69 O -0.02440 -0.12234 -0.01159 70 Ni 0.00665 -0.03562 -0.10566 71 Ni -0.00787 0.13435 0.03023 72 Ni -0.01130 -0.02850 0.20495 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu 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 3.197241 0.005956 20.157052 ( 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 -0.003252 -0.047706 23.330976 ( 0.0000, 0.0000, 0.0000) 9 O 3.196324 0.020015 22.749872 ( 0.0000, 0.0000, 0.0000) 10 O 1.230296 1.566731 21.430002 ( 0.0000, 0.0000, 0.0000) 11 O 5.162814 1.566530 21.428817 ( 0.0000, 0.0000, 0.0000) 12 O -0.004403 -0.020421 25.768536 ( 0.0000, 0.0000, 0.0000) 13 O 4.433732 1.544690 24.732178 ( 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 3.196694 3.105870 20.159121 ( 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 -0.003807 3.077683 23.473734 ( 0.0000, 0.0000, 0.0000) 23 O 3.196720 3.107892 22.550600 ( 0.0000, 0.0000, 0.0000) 24 O 1.238302 4.662665 21.416316 ( 0.0000, 0.0000, 0.0000) 25 O 5.154911 4.662479 21.416868 ( 0.0000, 0.0000, 0.0000) 26 O 4.434666 4.684868 24.708049 ( 0.0000, 0.0000, 0.0000) 27 O 1.952205 4.685135 24.703668 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196986 6.224108 20.165431 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003776 6.285150 23.257258 ( 0.0000, 0.0000, 0.0000) 37 O 3.195525 6.211374 22.678069 ( 0.0000, 0.0000, 0.0000) 38 O 1.263335 7.794725 21.375523 ( 0.0000, 0.0000, 0.0000) 39 O 5.130256 7.795018 21.374420 ( 0.0000, 0.0000, 0.0000) 40 O -0.005572 6.251878 25.716478 ( 0.0000, 0.0000, 0.0000) 41 O 4.408858 7.738531 24.606402 ( 0.0000, 0.0000, 0.0000) 42 O 1.977744 7.742296 24.604472 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000925 0.007193 21.398625 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196811 1.519233 21.441179 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192590 -0.010978 24.920519 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004618 1.412356 24.615031 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001254 3.121285 21.467156 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196571 4.693419 21.425048 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000933 6.235523 21.420616 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196812 7.782292 21.471788 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193304 6.178059 24.975671 ( 0.0000, 0.0000, 0.0000) 67 O 3.184588 6.266053 26.646518 ( 0.0000, 0.0000, 0.0000) 68 O 3.197357 -0.101360 26.605464 ( 0.0000, 0.0000, 0.0000) 69 O 1.951285 1.544518 24.735509 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004570 7.731197 24.582848 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003705 4.787891 24.571391 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194200 3.136015 24.468472 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:59:54 -3.28 +inf -513.154198 3 1 +3.5846 iter: 2 08:00:44 -3.16 -2.94 -514.666013 3 1 +2.9397 iter: 3 08:01:34 -3.12 -2.04 -513.133377 3 1 +3.5723 iter: 4 08:02:24 -3.86 -2.93 -513.222861 3 1 +3.6119 iter: 5 08:03:14 -4.29 -2.68 -513.188476 2 1 +3.6710 iter: 6 08:04:04 -4.75 -2.79 -513.186701 2 1 +3.6892 iter: 7 08:04:55 -4.51 -2.80 -513.135436 3 1 +3.6190 iter: 8 08:05:45 -4.47 -3.14 -513.135955 3 1 +3.6185 iter: 9 08:06:35 -4.29 -3.63 -513.141404 2 1 +3.6328 iter: 10 08:07:25 -4.35 -3.38 -513.147492 2 1 +3.5890 iter: 11 08:08:15 -4.74 -3.57 -513.143749 2 1 +3.5908 iter: 12 08:09:05 -5.18 -3.55 -513.147310 3 1 +3.6024 iter: 13 08:09:55 -5.43 -3.57 -513.147576 2 1 +3.6040 iter: 14 08:10:45 -4.97 -3.64 -513.146703 3 1 +3.5979 iter: 15 08:11:36 -5.38 -3.66 -513.143785 3 1 +3.5985 iter: 16 08:12:26 -5.86 -4.10 -513.145135 2 1 +3.5911 iter: 17 08:13:16 -6.21 -3.82 -513.143453 2 1 +3.6014 iter: 18 08:14:06 -6.44 -4.12 -513.143793 2 1 +3.6021 iter: 19 08:14:56 -6.38 -4.15 -513.143919 2 1 +3.5996 iter: 20 08:15:46 -6.50 -4.28 -513.144022 2 1 +3.6017 iter: 21 08:16:36 -6.62 -4.48 -513.143784 2 1 +3.6010 iter: 22 08:17:27 -6.80 -4.53 -513.144668 2 1 +3.5980 iter: 23 08:18:17 -7.01 -4.21 -513.143712 2 1 +3.6036 iter: 24 08:19:07 -7.30 -4.38 -513.143951 2 1 +3.6028 iter: 25 08:19:57 -7.61 -4.70 -513.143938 2 1 +3.6030 Converged after 25 iterations. Dipole moment: (-54.246252, -37.155667, -0.257177) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.601562) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001348) 1 O ( 0.000000, 0.000000, 0.026385) 2 O ( 0.000000, 0.000000, -0.010919) 3 O ( 0.000000, 0.000000, -0.010923) 4 O ( 0.000000, 0.000000, -0.020937) 5 O ( 0.000000, 0.000000, 0.000924) 6 O ( 0.000000, 0.000000, -0.001068) 7 O ( 0.000000, 0.000000, -0.001062) 8 O ( 0.000000, 0.000000, -0.005438) 9 O ( 0.000000, 0.000000, -0.010341) 10 O ( 0.000000, 0.000000, 0.001329) 11 O ( 0.000000, 0.000000, 0.001339) 12 O ( 0.000000, 0.000000, 0.005299) 13 O ( 0.000000, 0.000000, 0.037361) 14 O ( 0.000000, 0.000000, 0.000157) 15 O ( 0.000000, 0.000000, 0.023211) 16 O ( 0.000000, 0.000000, -0.010667) 17 O ( 0.000000, 0.000000, -0.010667) 18 O ( 0.000000, 0.000000, -0.006953) 19 O ( 0.000000, 0.000000, -0.001184) 20 O ( 0.000000, 0.000000, -0.001052) 21 O ( 0.000000, 0.000000, -0.001048) 22 O ( 0.000000, 0.000000, 0.009750) 23 O ( 0.000000, 0.000000, 0.045834) 24 O ( 0.000000, 0.000000, -0.000351) 25 O ( 0.000000, 0.000000, -0.000320) 26 O ( 0.000000, 0.000000, 0.053909) 27 O ( 0.000000, 0.000000, 0.053622) 28 O ( 0.000000, 0.000000, -0.002668) 29 O ( 0.000000, 0.000000, 0.024878) 30 O ( 0.000000, 0.000000, -0.011865) 31 O ( 0.000000, 0.000000, -0.011863) 32 O ( 0.000000, 0.000000, -0.011305) 33 O ( 0.000000, 0.000000, 0.001408) 34 O ( 0.000000, 0.000000, -0.000555) 35 O ( 0.000000, 0.000000, -0.000562) 36 O ( 0.000000, 0.000000, 0.083212) 37 O ( 0.000000, 0.000000, -0.008439) 38 O ( 0.000000, 0.000000, -0.000996) 39 O ( 0.000000, 0.000000, -0.000935) 40 O ( 0.000000, 0.000000, 0.099055) 41 O ( 0.000000, 0.000000, 0.002367) 42 O ( 0.000000, 0.000000, 0.002332) 43 O ( 0.000000, 0.000000, 0.140193) 44 O ( 0.000000, 0.000000, 0.141002) 45 O ( 0.000000, 0.000000, 0.136164) 46 Ru ( 0.000000, 0.000000, -0.176860) 47 Ru ( 0.000000, 0.000000, 0.582213) 48 Ru ( 0.000000, 0.000000, -0.064534) 49 Ru ( 0.000000, 0.000000, 0.030819) 50 Ru ( 0.000000, 0.000000, -0.002907) 51 Ru ( 0.000000, 0.000000, -0.204508) 52 Ru ( 0.000000, 0.000000, -0.023298) 53 Ru ( 0.000000, 0.000000, -0.072470) 54 Ru ( 0.000000, 0.000000, -0.150721) 55 Ru ( 0.000000, 0.000000, 0.561221) 56 Ru ( 0.000000, 0.000000, -0.074493) 57 Ru ( 0.000000, 0.000000, 0.042931) 58 Ru ( 0.000000, 0.000000, 0.061329) 59 Ru ( 0.000000, 0.000000, -0.104015) 60 Ru ( 0.000000, 0.000000, -0.174023) 61 Ru ( 0.000000, 0.000000, 0.570966) 62 Ru ( 0.000000, 0.000000, -0.077688) 63 Ru ( 0.000000, 0.000000, 0.030456) 64 Ru ( 0.000000, 0.000000, -0.083708) 65 Ru ( 0.000000, 0.000000, -0.016225) 66 Ru ( 0.000000, 0.000000, -0.024932) 67 O ( 0.000000, 0.000000, -0.029662) 68 O ( 0.000000, 0.000000, -0.019874) 69 O ( 0.000000, 0.000000, 0.037135) 70 Ni ( 0.000000, 0.000000, 0.066644) 71 Ni ( 0.000000, 0.000000, 0.635214) 72 Ni ( 0.000000, 0.000000, 1.200430) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.138181 Potential: -538.414267 External: +0.000000 XC: -383.867590 Entropy (-ST): -1.583385 Local: +23.791430 -------------------------- Free energy: -513.935630 Extrapolated: -513.143938 Dipole-layer corrected work functions: 5.650785, 6.431040 eV Spin contamination: 1.681992 electrons Fermi level: -6.04091 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20919 0.28109 -6.01562 0.14570 0 338 -6.14105 0.24378 -5.98473 0.12104 0 339 -6.10361 0.21726 -5.96258 0.10454 0 340 -6.07342 0.19352 -5.92442 0.07926 1 337 -6.18991 0.27202 -5.98398 0.12047 1 338 -6.14642 0.24725 -5.96634 0.10725 1 339 -6.12145 0.23038 -5.91119 0.07155 1 340 -6.05153 0.17551 -5.89341 0.06206 No gap Forces in eV/Ang: 0 O 0.00008 0.07191 -0.35923 1 O 0.00009 0.00024 0.43492 2 O -0.47867 -0.00938 -0.67140 3 O 0.47867 -0.00932 -0.67130 4 O 0.00028 0.03058 0.00539 5 O 0.00011 0.03692 0.23377 6 O -0.03350 0.00651 -0.07204 7 O 0.03321 0.00609 -0.07317 8 O -0.00870 0.09157 0.00709 9 O -0.00124 -0.02290 -0.10005 10 O 0.02209 0.01747 -0.00480 11 O -0.02084 0.01806 -0.01133 12 O 0.00152 -0.06789 0.01957 13 O 0.06368 -0.07820 0.03484 14 O -0.00003 -0.02875 -0.38027 15 O 0.00066 0.01792 0.36586 16 O -0.47163 0.00679 -0.66903 17 O 0.47171 0.00673 -0.66897 18 O 0.00674 0.01627 0.09108 19 O -0.00163 -0.03868 0.50599 20 O -0.05086 -0.00526 -0.04616 21 O 0.05068 -0.00497 -0.04790 22 O 0.00094 -0.05004 0.15536 23 O 0.00253 0.02109 0.10277 24 O -0.00155 0.01167 -0.01535 25 O 0.00470 0.01360 -0.01924 26 O 0.00278 0.01243 0.03510 27 O 0.00025 0.01975 0.04627 28 O 0.00004 -0.03271 -0.34841 29 O 0.00043 -0.01532 0.42845 30 O -0.46599 0.00180 -0.67384 31 O 0.46597 0.00175 -0.67377 32 O 0.00035 -0.02634 0.00100 33 O -0.00152 0.07258 0.33828 34 O -0.00646 0.00450 -0.06442 35 O 0.00624 0.00473 -0.06544 36 O 0.00102 -0.01929 -0.02417 37 O 0.00172 0.02118 -0.07641 38 O -0.03100 -0.00645 0.03537 39 O 0.03285 -0.01099 0.03244 40 O -0.00521 0.02336 0.00736 41 O 0.02882 0.00772 -0.02073 42 O -0.00760 -0.00037 0.00037 43 O 0.00001 0.00247 1.50773 44 O 0.00006 -0.00626 1.50871 45 O 0.00009 -0.00010 1.50947 46 Ru 0.00008 0.00957 1.65876 47 Ru -0.00022 0.01831 -2.46009 48 Ru -0.00032 -0.04829 0.26400 49 Ru 0.00021 0.15081 -0.26997 50 Ru -0.00141 0.06158 -0.00566 51 Ru 0.00049 0.00290 0.10312 52 Ru 0.00821 0.07784 0.06724 53 Ru -0.00465 -0.20056 -0.20223 54 Ru 0.00005 -0.00203 1.67117 55 Ru -0.00044 -0.00627 -2.43541 56 Ru -0.00232 -0.03283 0.33732 57 Ru 0.00031 -0.07666 -0.31346 58 Ru 0.00020 0.00393 -0.03758 59 Ru 0.00020 0.01220 0.08626 60 Ru 0.00002 -0.00893 1.64421 61 Ru -0.00013 -0.01232 -2.45373 62 Ru -0.00127 0.09755 0.28576 63 Ru -0.00038 -0.08876 -0.43124 64 Ru 0.00032 -0.01865 0.01217 65 Ru 0.00006 0.00950 -0.03996 66 Ru 0.00204 -0.05033 0.09172 67 O -0.01271 0.08286 0.10906 68 O -0.00372 0.00217 0.08330 69 O -0.03438 -0.10110 0.00049 70 Ni 0.00639 -0.02863 -0.05689 71 Ni -0.00614 0.10487 0.03102 72 Ni -0.00903 -0.03264 0.11425 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu 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 3.197264 0.005974 20.157263 ( 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 -0.003897 -0.041293 23.331147 ( 0.0000, 0.0000, 0.0000) 9 O 3.196299 0.019488 22.744774 ( 0.0000, 0.0000, 0.0000) 10 O 1.231045 1.566886 21.430296 ( 0.0000, 0.0000, 0.0000) 11 O 5.162096 1.566692 21.428657 ( 0.0000, 0.0000, 0.0000) 12 O -0.003624 -0.029362 25.767330 ( 0.0000, 0.0000, 0.0000) 13 O 4.435597 1.537605 24.730706 ( 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 3.197049 3.106750 20.161126 ( 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 -0.003855 3.076408 23.477194 ( 0.0000, 0.0000, 0.0000) 23 O 3.196863 3.109104 22.556070 ( 0.0000, 0.0000, 0.0000) 24 O 1.238530 4.664264 21.415516 ( 0.0000, 0.0000, 0.0000) 25 O 5.154885 4.664219 21.415847 ( 0.0000, 0.0000, 0.0000) 26 O 4.434043 4.687037 24.708882 ( 0.0000, 0.0000, 0.0000) 27 O 1.952751 4.688116 24.705112 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197034 6.225106 20.165608 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003648 6.283044 23.257991 ( 0.0000, 0.0000, 0.0000) 37 O 3.195508 6.212416 22.674382 ( 0.0000, 0.0000, 0.0000) 38 O 1.261917 7.794320 21.376011 ( 0.0000, 0.0000, 0.0000) 39 O 5.131782 7.794415 21.374708 ( 0.0000, 0.0000, 0.0000) 40 O -0.006073 6.255425 25.717646 ( 0.0000, 0.0000, 0.0000) 41 O 4.409695 7.739056 24.606417 ( 0.0000, 0.0000, 0.0000) 42 O 1.978201 7.742281 24.605629 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000983 0.009614 21.398618 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196833 1.519639 21.444869 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192833 -0.009296 24.926877 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005038 1.403555 24.608714 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001265 3.121799 21.467239 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196614 4.694410 21.427382 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000844 6.234630 21.421604 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196883 7.783316 21.471278 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193343 6.177335 24.983524 ( 0.0000, 0.0000, 0.0000) 67 O 3.183603 6.273439 26.654471 ( 0.0000, 0.0000, 0.0000) 68 O 3.197007 -0.103170 26.612003 ( 0.0000, 0.0000, 0.0000) 69 O 1.950746 1.536061 24.732328 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004269 7.730273 24.576339 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.004062 4.791961 24.575580 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193644 3.134991 24.481755 ( 0.0000, 0.0000, 2.8000) 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 08:21:51 -2.44 +inf -513.189029 3 1 +3.4989 iter: 2 08:22:42 -3.02 -2.84 -514.316523 3 1 +3.7664 iter: 3 08:23:32 -3.23 -2.03 -513.182729 3 1 +3.6400 iter: 4 08:24:22 -3.77 -2.96 -513.157172 3 1 +3.5684 iter: 5 08:25:12 -4.34 -3.13 -513.159696 3 1 +3.5816 iter: 6 08:26:02 -4.73 -3.38 -513.154387 2 1 +3.6095 iter: 7 08:26:52 -5.09 -3.53 -513.154423 2 1 +3.6114 iter: 8 08:27:42 -5.37 -3.66 -513.154823 2 1 +3.6081 iter: 9 08:28:33 -5.57 -3.77 -513.154238 2 1 +3.6175 iter: 10 08:29:23 -5.43 -3.73 -513.156228 3 1 +3.5946 iter: 11 08:30:13 -5.45 -3.63 -513.156499 3 1 +3.6072 iter: 12 08:31:03 -5.74 -3.82 -513.153030 3 1 +3.6233 iter: 13 08:31:54 -5.81 -3.58 -513.155014 2 1 +3.6147 iter: 14 08:32:44 -6.43 -4.24 -513.154555 2 1 +3.6146 iter: 15 08:33:34 -6.59 -4.17 -513.154768 2 1 +3.6153 iter: 16 08:34:24 -6.99 -4.30 -513.154999 2 1 +3.6137 iter: 17 08:35:14 -6.91 -4.37 -513.155172 2 1 +3.6151 iter: 18 08:36:04 -6.97 -4.52 -513.154749 2 1 +3.6158 iter: 19 08:36:54 -7.06 -4.44 -513.155038 2 1 +3.6169 iter: 20 08:37:45 -7.28 -4.61 -513.155242 1 1 +3.6163 iter: 21 08:38:35 -7.43 -4.64 -513.155069 2 1 +3.6186 Converged after 21 iterations. Dipole moment: (-54.211253, -37.036361, -0.253089) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.614678) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001377) 1 O ( 0.000000, 0.000000, 0.026308) 2 O ( 0.000000, 0.000000, -0.011039) 3 O ( 0.000000, 0.000000, -0.011043) 4 O ( 0.000000, 0.000000, -0.020896) 5 O ( 0.000000, 0.000000, 0.000955) 6 O ( 0.000000, 0.000000, -0.001075) 7 O ( 0.000000, 0.000000, -0.001069) 8 O ( 0.000000, 0.000000, -0.005657) 9 O ( 0.000000, 0.000000, -0.010435) 10 O ( 0.000000, 0.000000, 0.001411) 11 O ( 0.000000, 0.000000, 0.001395) 12 O ( 0.000000, 0.000000, 0.008436) 13 O ( 0.000000, 0.000000, 0.037440) 14 O ( 0.000000, 0.000000, 0.000172) 15 O ( 0.000000, 0.000000, 0.023113) 16 O ( 0.000000, 0.000000, -0.010784) 17 O ( 0.000000, 0.000000, -0.010785) 18 O ( 0.000000, 0.000000, -0.006930) 19 O ( 0.000000, 0.000000, -0.001024) 20 O ( 0.000000, 0.000000, -0.001062) 21 O ( 0.000000, 0.000000, -0.001056) 22 O ( 0.000000, 0.000000, 0.009725) 23 O ( 0.000000, 0.000000, 0.046316) 24 O ( 0.000000, 0.000000, -0.000447) 25 O ( 0.000000, 0.000000, -0.000416) 26 O ( 0.000000, 0.000000, 0.054306) 27 O ( 0.000000, 0.000000, 0.054171) 28 O ( 0.000000, 0.000000, -0.002702) 29 O ( 0.000000, 0.000000, 0.024801) 30 O ( 0.000000, 0.000000, -0.011982) 31 O ( 0.000000, 0.000000, -0.011981) 32 O ( 0.000000, 0.000000, -0.011179) 33 O ( 0.000000, 0.000000, 0.001469) 34 O ( 0.000000, 0.000000, -0.000571) 35 O ( 0.000000, 0.000000, -0.000575) 36 O ( 0.000000, 0.000000, 0.083683) 37 O ( 0.000000, 0.000000, -0.008946) 38 O ( 0.000000, 0.000000, -0.000988) 39 O ( 0.000000, 0.000000, -0.000926) 40 O ( 0.000000, 0.000000, 0.095067) 41 O ( 0.000000, 0.000000, 0.002212) 42 O ( 0.000000, 0.000000, 0.002175) 43 O ( 0.000000, 0.000000, 0.140594) 44 O ( 0.000000, 0.000000, 0.141615) 45 O ( 0.000000, 0.000000, 0.136529) 46 Ru ( 0.000000, 0.000000, -0.178978) 47 Ru ( 0.000000, 0.000000, 0.584586) 48 Ru ( 0.000000, 0.000000, -0.064979) 49 Ru ( 0.000000, 0.000000, 0.031636) 50 Ru ( 0.000000, 0.000000, -0.002155) 51 Ru ( 0.000000, 0.000000, -0.204051) 52 Ru ( 0.000000, 0.000000, -0.024923) 53 Ru ( 0.000000, 0.000000, -0.060550) 54 Ru ( 0.000000, 0.000000, -0.152857) 55 Ru ( 0.000000, 0.000000, 0.563692) 56 Ru ( 0.000000, 0.000000, -0.075482) 57 Ru ( 0.000000, 0.000000, 0.043839) 58 Ru ( 0.000000, 0.000000, 0.059179) 59 Ru ( 0.000000, 0.000000, -0.102385) 60 Ru ( 0.000000, 0.000000, -0.176163) 61 Ru ( 0.000000, 0.000000, 0.572358) 62 Ru ( 0.000000, 0.000000, -0.078830) 63 Ru ( 0.000000, 0.000000, 0.030692) 64 Ru ( 0.000000, 0.000000, -0.082069) 65 Ru ( 0.000000, 0.000000, -0.017852) 66 Ru ( 0.000000, 0.000000, -0.024377) 67 O ( 0.000000, 0.000000, -0.029757) 68 O ( 0.000000, 0.000000, -0.020857) 69 O ( 0.000000, 0.000000, 0.037393) 70 Ni ( 0.000000, 0.000000, 0.054832) 71 Ni ( 0.000000, 0.000000, 0.639574) 72 Ni ( 0.000000, 0.000000, 1.211945) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.453809 Potential: -538.676138 External: +0.000000 XC: -383.937162 Entropy (-ST): -1.582490 Local: +23.795667 -------------------------- Free energy: -513.946314 Extrapolated: -513.155069 Dipole-layer corrected work functions: 5.650905, 6.418757 eV Spin contamination: 1.677739 electrons Fermi level: -6.03483 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20912 0.28369 -6.00986 0.14597 0 338 -6.13561 0.24420 -5.97897 0.12129 0 339 -6.10169 0.22039 -5.95601 0.10418 0 340 -6.06921 0.19504 -5.91746 0.07873 1 337 -6.18364 0.27193 -5.97614 0.11912 1 338 -6.14022 0.24718 -5.95889 0.10626 1 339 -6.11766 0.23200 -5.90449 0.07119 1 340 -6.04478 0.17495 -5.88436 0.06057 No gap Forces in eV/Ang: 0 O 0.00010 0.07214 -0.36078 1 O 0.00009 -0.00118 0.43663 2 O -0.47961 -0.00940 -0.67154 3 O 0.47960 -0.00935 -0.67147 4 O 0.00006 0.04348 0.01344 5 O 0.00042 0.04269 0.23385 6 O -0.03371 0.00777 -0.07340 7 O 0.03355 0.00750 -0.07421 8 O -0.00479 -0.05014 -0.09126 9 O -0.00162 -0.02604 -0.05156 10 O 0.01729 0.03055 -0.00015 11 O -0.01731 0.03224 -0.00548 12 O -0.00010 -0.04518 -0.04114 13 O 0.03935 -0.02634 0.04559 14 O -0.00001 -0.02843 -0.38124 15 O 0.00045 0.01764 0.36960 16 O -0.47255 0.00672 -0.66921 17 O 0.47264 0.00668 -0.66917 18 O 0.00187 0.01182 0.06843 19 O -0.00160 -0.03541 0.51024 20 O -0.05154 -0.00534 -0.04747 21 O 0.05146 -0.00523 -0.04895 22 O 0.00258 -0.05490 0.11921 23 O -0.00015 0.01148 0.08846 24 O -0.00526 -0.00368 -0.00055 25 O 0.00622 -0.00102 -0.00216 26 O -0.00022 0.02108 0.07328 27 O -0.00393 0.02174 0.08024 28 O -0.00000 -0.03113 -0.34961 29 O 0.00039 -0.01433 0.42868 30 O -0.46665 0.00182 -0.67390 31 O 0.46662 0.00179 -0.67384 32 O 0.00009 -0.03920 0.00624 33 O -0.00102 0.07341 0.34201 34 O -0.00665 0.00502 -0.06604 35 O 0.00644 0.00526 -0.06704 36 O 0.00106 0.00909 -0.01951 37 O -0.00234 0.01897 -0.04318 38 O -0.01707 0.00697 0.04113 39 O 0.01805 0.00377 0.03794 40 O -0.00196 0.01487 -0.00765 41 O 0.00533 0.00528 -0.01736 42 O -0.00222 0.00579 -0.00816 43 O 0.00001 0.00267 1.50664 44 O 0.00007 -0.00641 1.50719 45 O 0.00007 -0.00055 1.50812 46 Ru 0.00008 0.00906 1.65890 47 Ru -0.00018 0.01723 -2.46076 48 Ru -0.00025 -0.04465 0.27094 49 Ru -0.00004 0.14844 -0.26747 50 Ru -0.00043 0.01588 -0.04631 51 Ru 0.00004 0.03578 0.05292 52 Ru 0.01379 -0.04103 0.08358 53 Ru 0.00510 -0.05679 -0.04328 54 Ru 0.00004 -0.00203 1.67162 55 Ru -0.00040 -0.00501 -2.43513 56 Ru -0.00132 -0.03110 0.36154 57 Ru 0.00001 -0.07365 -0.30964 58 Ru 0.00144 0.00392 -0.03208 59 Ru 0.00182 -0.00692 0.06639 60 Ru 0.00003 -0.00847 1.64427 61 Ru -0.00013 -0.01235 -2.45330 62 Ru -0.00105 0.09622 0.29133 63 Ru -0.00038 -0.09383 -0.42636 64 Ru -0.00024 0.00723 -0.03147 65 Ru -0.00072 -0.00343 -0.05657 66 Ru 0.00528 0.01026 0.08132 67 O 0.01417 0.05641 0.05626 68 O -0.00186 0.02644 0.06567 69 O -0.03877 -0.03176 0.02181 70 Ni 0.00655 -0.03292 0.05216 71 Ni -0.00270 0.05469 0.01937 72 Ni -0.00284 -0.03623 -0.01827 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu 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 3.197282 0.006503 20.157565 ( 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 -0.004495 -0.039060 23.328623 ( 0.0000, 0.0000, 0.0000) 9 O 3.196254 0.019179 22.740987 ( 0.0000, 0.0000, 0.0000) 10 O 1.231528 1.567785 21.430994 ( 0.0000, 0.0000, 0.0000) 11 O 5.161599 1.567615 21.428879 ( 0.0000, 0.0000, 0.0000) 12 O -0.002900 -0.040033 25.763874 ( 0.0000, 0.0000, 0.0000) 13 O 4.437712 1.531078 24.731102 ( 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 3.197347 3.107706 20.163074 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003903 3.074617 23.483001 ( 0.0000, 0.0000, 0.0000) 23 O 3.197013 3.110347 22.558204 ( 0.0000, 0.0000, 0.0000) 24 O 1.238521 4.665853 21.415157 ( 0.0000, 0.0000, 0.0000) 25 O 5.155086 4.665986 21.415329 ( 0.0000, 0.0000, 0.0000) 26 O 4.433979 4.689186 24.713585 ( 0.0000, 0.0000, 0.0000) 27 O 1.952709 4.690901 24.710401 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197083 6.225819 20.165679 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003549 6.283005 23.257927 ( 0.0000, 0.0000, 0.0000) 37 O 3.195427 6.213379 22.672135 ( 0.0000, 0.0000, 0.0000) 38 O 1.261124 7.794458 21.375899 ( 0.0000, 0.0000, 0.0000) 39 O 5.132693 7.794343 21.374382 ( 0.0000, 0.0000, 0.0000) 40 O -0.006530 6.259718 25.718744 ( 0.0000, 0.0000, 0.0000) 41 O 4.410227 7.739666 24.606953 ( 0.0000, 0.0000, 0.0000) 42 O 1.978627 7.742518 24.607205 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001033 0.011527 21.396759 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196845 1.519968 21.447384 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193195 -0.009330 24.935234 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005304 1.394107 24.602527 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001259 3.122561 21.467826 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196696 4.695971 21.429080 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000767 6.234668 21.421103 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196934 7.784169 21.470779 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193448 6.177142 24.992424 ( 0.0000, 0.0000, 0.0000) 67 O 3.183277 6.281959 26.662548 ( 0.0000, 0.0000, 0.0000) 68 O 3.196651 -0.105598 26.619975 ( 0.0000, 0.0000, 0.0000) 69 O 1.949432 1.528495 24.731105 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003957 7.729082 24.572177 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.004376 4.797247 24.579498 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193204 3.133527 24.484188 ( 0.0000, 0.0000, 2.8000) 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 08:40:29 -2.48 +inf -513.181178 3 1 +3.5185 iter: 2 08:41:19 -3.18 -2.87 -513.378792 3 1 +3.8740 iter: 3 08:42:09 -3.37 -2.41 -513.499616 3 1 +3.4412 iter: 4 08:42:59 -3.62 -2.38 -513.172620 3 1 +3.5687 iter: 5 08:43:49 -4.48 -2.97 -513.193205 3 1 +3.5884 iter: 6 08:44:40 -4.45 -2.87 -513.152293 3 1 +3.6368 iter: 7 08:45:30 -4.77 -3.61 -513.159328 2 1 +3.6326 iter: 8 08:46:20 -4.82 -3.66 -513.160826 2 1 +3.6413 iter: 9 08:47:11 -5.09 -3.49 -513.161404 2 1 +3.6227 iter: 10 08:48:01 -5.41 -3.68 -513.159606 2 1 +3.6374 iter: 11 08:48:51 -5.58 -3.49 -513.163618 3 1 +3.6311 iter: 12 08:49:41 -5.94 -3.63 -513.160540 3 1 +3.6265 iter: 13 08:50:32 -5.84 -3.81 -513.160985 1 1 +3.6262 iter: 14 08:51:22 -5.58 -3.87 -513.160839 2 1 +3.6332 iter: 15 08:52:12 -5.67 -4.01 -513.160540 2 1 +3.6325 iter: 16 08:53:02 -6.21 -4.25 -513.160370 2 1 +3.6351 iter: 17 08:53:53 -6.27 -4.19 -513.163579 2 1 +3.6208 iter: 18 08:54:43 -6.15 -3.64 -513.160419 2 1 +3.6320 iter: 19 08:55:34 -6.91 -4.41 -513.160766 2 1 +3.6322 iter: 20 08:56:24 -7.30 -4.36 -513.160862 2 1 +3.6333 iter: 21 08:57:14 -7.52 -4.41 -513.160829 2 1 +3.6323 Converged after 21 iterations. Dipole moment: (-54.184511, -36.258934, -0.250124) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.629869) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001399) 1 O ( 0.000000, 0.000000, 0.026253) 2 O ( 0.000000, 0.000000, -0.011077) 3 O ( 0.000000, 0.000000, -0.011080) 4 O ( 0.000000, 0.000000, -0.021000) 5 O ( 0.000000, 0.000000, 0.000975) 6 O ( 0.000000, 0.000000, -0.001086) 7 O ( 0.000000, 0.000000, -0.001081) 8 O ( 0.000000, 0.000000, -0.005810) 9 O ( 0.000000, 0.000000, -0.010603) 10 O ( 0.000000, 0.000000, 0.001490) 11 O ( 0.000000, 0.000000, 0.001456) 12 O ( 0.000000, 0.000000, 0.010802) 13 O ( 0.000000, 0.000000, 0.037728) 14 O ( 0.000000, 0.000000, 0.000189) 15 O ( 0.000000, 0.000000, 0.022993) 16 O ( 0.000000, 0.000000, -0.010819) 17 O ( 0.000000, 0.000000, -0.010821) 18 O ( 0.000000, 0.000000, -0.006914) 19 O ( 0.000000, 0.000000, -0.000919) 20 O ( 0.000000, 0.000000, -0.001072) 21 O ( 0.000000, 0.000000, -0.001065) 22 O ( 0.000000, 0.000000, 0.009772) 23 O ( 0.000000, 0.000000, 0.046389) 24 O ( 0.000000, 0.000000, -0.000503) 25 O ( 0.000000, 0.000000, -0.000474) 26 O ( 0.000000, 0.000000, 0.055171) 27 O ( 0.000000, 0.000000, 0.055161) 28 O ( 0.000000, 0.000000, -0.002739) 29 O ( 0.000000, 0.000000, 0.024742) 30 O ( 0.000000, 0.000000, -0.012010) 31 O ( 0.000000, 0.000000, -0.012010) 32 O ( 0.000000, 0.000000, -0.011306) 33 O ( 0.000000, 0.000000, 0.001450) 34 O ( 0.000000, 0.000000, -0.000585) 35 O ( 0.000000, 0.000000, -0.000585) 36 O ( 0.000000, 0.000000, 0.084526) 37 O ( 0.000000, 0.000000, -0.009356) 38 O ( 0.000000, 0.000000, -0.000959) 39 O ( 0.000000, 0.000000, -0.000899) 40 O ( 0.000000, 0.000000, 0.090739) 41 O ( 0.000000, 0.000000, 0.002088) 42 O ( 0.000000, 0.000000, 0.002055) 43 O ( 0.000000, 0.000000, 0.140811) 44 O ( 0.000000, 0.000000, 0.141982) 45 O ( 0.000000, 0.000000, 0.136712) 46 Ru ( 0.000000, 0.000000, -0.179528) 47 Ru ( 0.000000, 0.000000, 0.585321) 48 Ru ( 0.000000, 0.000000, -0.065152) 49 Ru ( 0.000000, 0.000000, 0.032077) 50 Ru ( 0.000000, 0.000000, -0.001373) 51 Ru ( 0.000000, 0.000000, -0.205043) 52 Ru ( 0.000000, 0.000000, -0.025649) 53 Ru ( 0.000000, 0.000000, -0.054296) 54 Ru ( 0.000000, 0.000000, -0.153699) 55 Ru ( 0.000000, 0.000000, 0.564344) 56 Ru ( 0.000000, 0.000000, -0.076412) 57 Ru ( 0.000000, 0.000000, 0.044404) 58 Ru ( 0.000000, 0.000000, 0.059304) 59 Ru ( 0.000000, 0.000000, -0.103722) 60 Ru ( 0.000000, 0.000000, -0.176770) 61 Ru ( 0.000000, 0.000000, 0.572487) 62 Ru ( 0.000000, 0.000000, -0.079396) 63 Ru ( 0.000000, 0.000000, 0.030589) 64 Ru ( 0.000000, 0.000000, -0.081410) 65 Ru ( 0.000000, 0.000000, -0.017357) 66 Ru ( 0.000000, 0.000000, -0.024096) 67 O ( 0.000000, 0.000000, -0.029367) 68 O ( 0.000000, 0.000000, -0.021201) 69 O ( 0.000000, 0.000000, 0.037794) 70 Ni ( 0.000000, 0.000000, 0.047261) 71 Ni ( 0.000000, 0.000000, 0.643076) 72 Ni ( 0.000000, 0.000000, 1.224904) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.239642 Potential: -539.356980 External: +0.000000 XC: -384.054746 Entropy (-ST): -1.580628 Local: +23.801568 -------------------------- Free energy: -513.951143 Extrapolated: -513.160829 Dipole-layer corrected work functions: 5.649202, 6.408056 eV Spin contamination: 1.677545 electrons Fermi level: -6.02863 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.21202 0.28741 -6.00322 0.14561 0 338 -6.12907 0.24398 -5.97297 0.12145 0 339 -6.10146 0.22481 -5.94986 0.10422 0 340 -6.06435 0.19612 -5.91068 0.07838 1 337 -6.17697 0.27170 -5.96842 0.11796 1 338 -6.13341 0.24679 -5.95160 0.10547 1 339 -6.11329 0.23328 -5.89920 0.07171 1 340 -6.03919 0.17546 -5.87531 0.05918 No gap Forces in eV/Ang: 0 O 0.00013 0.07317 -0.35856 1 O 0.00009 -0.00209 0.43725 2 O -0.47906 -0.00917 -0.66998 3 O 0.47904 -0.00914 -0.66992 4 O -0.00044 0.04660 0.00723 5 O 0.00089 0.05191 0.21587 6 O -0.03483 0.00958 -0.07034 7 O 0.03467 0.00970 -0.07043 8 O -0.00223 -0.19605 -0.16366 9 O 0.00168 -0.03620 0.01225 10 O 0.01083 0.03912 -0.00389 11 O -0.01201 0.04110 -0.00613 12 O -0.01426 0.04206 -0.05892 13 O 0.01214 0.02225 0.04241 14 O 0.00007 -0.02769 -0.37846 15 O 0.00028 0.01728 0.37066 16 O -0.47194 0.00654 -0.66764 17 O 0.47203 0.00651 -0.66761 18 O -0.00231 0.00494 0.03080 19 O -0.00091 -0.03074 0.51568 20 O -0.05231 -0.00611 -0.04603 21 O 0.05220 -0.00633 -0.04687 22 O 0.00253 -0.03113 0.05432 23 O -0.00250 0.00397 0.08751 24 O -0.00728 -0.02420 0.01554 25 O 0.00691 -0.02212 0.01518 26 O 0.00515 0.01830 0.07589 27 O -0.01300 0.00653 0.08684 28 O -0.00001 -0.02983 -0.34713 29 O 0.00036 -0.01378 0.42855 30 O -0.46579 0.00175 -0.67218 31 O 0.46575 0.00174 -0.67213 32 O -0.00059 -0.04229 -0.00162 33 O -0.00015 0.07562 0.33597 34 O -0.00703 0.00579 -0.06420 35 O 0.00677 0.00595 -0.06499 36 O 0.00185 0.01167 -0.03943 37 O -0.00393 0.02309 -0.00504 38 O -0.01212 0.01726 0.03913 39 O 0.01075 0.01578 0.03560 40 O -0.00620 0.01588 0.00947 41 O -0.03142 -0.00244 -0.01599 42 O 0.02247 0.00449 -0.01836 43 O 0.00002 0.00305 1.51382 44 O 0.00007 -0.00657 1.51410 45 O 0.00006 -0.00117 1.51530 46 Ru 0.00007 0.00889 1.66089 47 Ru -0.00013 0.01732 -2.45477 48 Ru -0.00028 -0.03976 0.28087 49 Ru -0.00002 0.14942 -0.26506 50 Ru 0.00049 -0.03347 -0.05336 51 Ru -0.00074 0.07085 0.00693 52 Ru 0.01708 -0.12662 0.06704 53 Ru 0.01423 0.09525 0.11086 54 Ru 0.00004 -0.00183 1.67397 55 Ru -0.00035 -0.00476 -2.42843 56 Ru -0.00102 -0.02977 0.39247 57 Ru 0.00010 -0.07529 -0.30603 58 Ru 0.00260 0.00959 -0.00279 59 Ru 0.00196 -0.03776 0.04797 60 Ru 0.00002 -0.00854 1.64633 61 Ru -0.00012 -0.01253 -2.44650 62 Ru -0.00103 0.09441 0.29770 63 Ru -0.00025 -0.09879 -0.42805 64 Ru 0.00060 0.02622 -0.03428 65 Ru -0.00130 -0.00872 -0.05453 66 Ru 0.00920 0.05205 0.04469 67 O 0.02454 0.00429 0.03584 68 O -0.00046 0.04828 0.04691 69 O -0.02126 0.02696 0.03017 70 Ni 0.00527 -0.03652 0.08806 71 Ni 0.00081 -0.00839 0.00588 72 Ni -0.00005 -0.02976 -0.03662 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu 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 3.197279 0.007544 20.157727 ( 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 -0.004629 -0.041792 23.325763 ( 0.0000, 0.0000, 0.0000) 9 O 3.196266 0.018588 22.740426 ( 0.0000, 0.0000, 0.0000) 10 O 1.231804 1.568741 21.431086 ( 0.0000, 0.0000, 0.0000) 11 O 5.161306 1.568606 21.428847 ( 0.0000, 0.0000, 0.0000) 12 O -0.003080 -0.041184 25.762526 ( 0.0000, 0.0000, 0.0000) 13 O 4.438727 1.530337 24.732621 ( 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 3.197394 3.108021 20.164536 ( 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 -0.003874 3.073507 23.486466 ( 0.0000, 0.0000, 0.0000) 23 O 3.197013 3.110707 22.559009 ( 0.0000, 0.0000, 0.0000) 24 O 1.238333 4.665772 21.415343 ( 0.0000, 0.0000, 0.0000) 25 O 5.155312 4.665971 21.415477 ( 0.0000, 0.0000, 0.0000) 26 O 4.434297 4.689643 24.716475 ( 0.0000, 0.0000, 0.0000) 27 O 1.952343 4.691240 24.713622 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197082 6.225031 20.165606 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003517 6.283578 23.256793 ( 0.0000, 0.0000, 0.0000) 37 O 3.195373 6.213886 22.671682 ( 0.0000, 0.0000, 0.0000) 38 O 1.260820 7.794788 21.376456 ( 0.0000, 0.0000, 0.0000) 39 O 5.132997 7.794593 21.374846 ( 0.0000, 0.0000, 0.0000) 40 O -0.006688 6.260728 25.719093 ( 0.0000, 0.0000, 0.0000) 41 O 4.410090 7.739766 24.606756 ( 0.0000, 0.0000, 0.0000) 42 O 1.978834 7.742649 24.607233 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001042 0.011727 21.395374 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196838 1.520801 21.448288 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193535 -0.010540 24.938010 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005156 1.392101 24.601271 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001221 3.122863 21.467695 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196736 4.695977 21.430411 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000749 6.235109 21.420400 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196917 7.784187 21.469764 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193598 6.177362 24.994918 ( 0.0000, 0.0000, 0.0000) 67 O 3.183616 6.283785 26.664702 ( 0.0000, 0.0000, 0.0000) 68 O 3.196576 -0.105418 26.622437 ( 0.0000, 0.0000, 0.0000) 69 O 1.948549 1.527604 24.732078 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003808 7.728138 24.572980 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.004436 4.799076 24.580013 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193112 3.132630 24.481439 ( 0.0000, 0.0000, 2.8000) 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 08:59:08 -3.30 +inf -513.451511 2 1 +3.8045 iter: 2 08:59:58 -1.98 -2.34 -545.056140 4 1 +2.7052 iter: 3 09:00:48 -2.16 -1.39 -513.589226 4 1 +2.1963 iter: 4 09:01:38 -2.74 -2.24 -513.174911 3 1 +3.0928 iter: 5 09:02:28 -3.23 -2.82 -513.178361 3 1 +3.3783 iter: 6 09:03:18 -3.53 -2.98 -513.162912 2 1 +3.5396 iter: 7 09:04:09 -3.87 -3.55 -513.160613 3 1 +3.6047 iter: 8 09:04:59 -4.48 -3.42 -513.165275 3 1 +3.6143 iter: 9 09:05:49 -5.00 -3.81 -513.164059 2 1 +3.6264 iter: 10 09:06:39 -5.44 -3.89 -513.164740 2 1 +3.6236 iter: 11 09:07:29 -5.95 -3.93 -513.164740 2 1 +3.6308 iter: 12 09:08:19 -6.17 -3.98 -513.165427 2 1 +3.6216 iter: 13 09:09:09 -6.31 -3.77 -513.163469 2 1 +3.6302 iter: 14 09:09:59 -6.26 -4.09 -513.164739 2 1 +3.6287 iter: 15 09:10:49 -6.36 -4.05 -513.163697 2 1 +3.6315 iter: 16 09:11:39 -6.57 -4.44 -513.163563 2 1 +3.6335 iter: 17 09:12:29 -6.84 -4.54 -513.163781 2 1 +3.6350 iter: 18 09:13:20 -7.48 -4.59 -513.163821 2 1 +3.6334 Converged after 18 iterations. Dipole moment: (-54.170665, -35.909315, -0.249739) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.630267) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001404) 1 O ( 0.000000, 0.000000, 0.026214) 2 O ( 0.000000, 0.000000, -0.010876) 3 O ( 0.000000, 0.000000, -0.010880) 4 O ( 0.000000, 0.000000, -0.021001) 5 O ( 0.000000, 0.000000, 0.000934) 6 O ( 0.000000, 0.000000, -0.001089) 7 O ( 0.000000, 0.000000, -0.001084) 8 O ( 0.000000, 0.000000, -0.005672) 9 O ( 0.000000, 0.000000, -0.010775) 10 O ( 0.000000, 0.000000, 0.001504) 11 O ( 0.000000, 0.000000, 0.001467) 12 O ( 0.000000, 0.000000, 0.012619) 13 O ( 0.000000, 0.000000, 0.037883) 14 O ( 0.000000, 0.000000, 0.000190) 15 O ( 0.000000, 0.000000, 0.022904) 16 O ( 0.000000, 0.000000, -0.010621) 17 O ( 0.000000, 0.000000, -0.010623) 18 O ( 0.000000, 0.000000, -0.006909) 19 O ( 0.000000, 0.000000, -0.000869) 20 O ( 0.000000, 0.000000, -0.001073) 21 O ( 0.000000, 0.000000, -0.001066) 22 O ( 0.000000, 0.000000, 0.009685) 23 O ( 0.000000, 0.000000, 0.046128) 24 O ( 0.000000, 0.000000, -0.000477) 25 O ( 0.000000, 0.000000, -0.000449) 26 O ( 0.000000, 0.000000, 0.055468) 27 O ( 0.000000, 0.000000, 0.055521) 28 O ( 0.000000, 0.000000, -0.002718) 29 O ( 0.000000, 0.000000, 0.024723) 30 O ( 0.000000, 0.000000, -0.011788) 31 O ( 0.000000, 0.000000, -0.011788) 32 O ( 0.000000, 0.000000, -0.011467) 33 O ( 0.000000, 0.000000, 0.001450) 34 O ( 0.000000, 0.000000, -0.000589) 35 O ( 0.000000, 0.000000, -0.000589) 36 O ( 0.000000, 0.000000, 0.084308) 37 O ( 0.000000, 0.000000, -0.009608) 38 O ( 0.000000, 0.000000, -0.000923) 39 O ( 0.000000, 0.000000, -0.000867) 40 O ( 0.000000, 0.000000, 0.091035) 41 O ( 0.000000, 0.000000, 0.002047) 42 O ( 0.000000, 0.000000, 0.002020) 43 O ( 0.000000, 0.000000, 0.138814) 44 O ( 0.000000, 0.000000, 0.140103) 45 O ( 0.000000, 0.000000, 0.134755) 46 Ru ( 0.000000, 0.000000, -0.176936) 47 Ru ( 0.000000, 0.000000, 0.579352) 48 Ru ( 0.000000, 0.000000, -0.064342) 49 Ru ( 0.000000, 0.000000, 0.031951) 50 Ru ( 0.000000, 0.000000, -0.001091) 51 Ru ( 0.000000, 0.000000, -0.206553) 52 Ru ( 0.000000, 0.000000, -0.025870) 53 Ru ( 0.000000, 0.000000, -0.049975) 54 Ru ( 0.000000, 0.000000, -0.151771) 55 Ru ( 0.000000, 0.000000, 0.558524) 56 Ru ( 0.000000, 0.000000, -0.076135) 57 Ru ( 0.000000, 0.000000, 0.044413) 58 Ru ( 0.000000, 0.000000, 0.060073) 59 Ru ( 0.000000, 0.000000, -0.106540) 60 Ru ( 0.000000, 0.000000, -0.174208) 61 Ru ( 0.000000, 0.000000, 0.566120) 62 Ru ( 0.000000, 0.000000, -0.078740) 63 Ru ( 0.000000, 0.000000, 0.030137) 64 Ru ( 0.000000, 0.000000, -0.081252) 65 Ru ( 0.000000, 0.000000, -0.015886) 66 Ru ( 0.000000, 0.000000, -0.024232) 67 O ( 0.000000, 0.000000, -0.028987) 68 O ( 0.000000, 0.000000, -0.021023) 69 O ( 0.000000, 0.000000, 0.037972) 70 Ni ( 0.000000, 0.000000, 0.043124) 71 Ni ( 0.000000, 0.000000, 0.644330) 72 Ni ( 0.000000, 0.000000, 1.233647) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.428736 Potential: -539.518296 External: +0.000000 XC: -384.080753 Entropy (-ST): -1.580253 Local: +23.796618 -------------------------- Free energy: -513.953948 Extrapolated: -513.163821 Dipole-layer corrected work functions: 5.648927, 6.406615 eV Spin contamination: 1.666740 electrons Fermi level: -6.02777 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.21441 0.28868 -6.00210 0.14539 0 338 -6.12789 0.24376 -5.97236 0.12164 0 339 -6.10263 0.22629 -5.94994 0.10489 0 340 -6.06402 0.19655 -5.90982 0.07838 1 337 -6.17600 0.27164 -5.96728 0.11774 1 338 -6.13243 0.24670 -5.95058 0.10535 1 339 -6.11272 0.23349 -5.89927 0.07223 1 340 -6.03862 0.17570 -5.87318 0.05856 No gap Forces in eV/Ang: 0 O 0.00013 0.07459 -0.36025 1 O 0.00010 -0.00282 0.43477 2 O -0.47887 -0.00923 -0.66742 3 O 0.47885 -0.00919 -0.66736 4 O -0.00049 0.03593 0.00936 5 O 0.00092 0.05326 0.20641 6 O -0.03552 0.01072 -0.06961 7 O 0.03536 0.01085 -0.06975 8 O -0.00452 -0.13380 -0.09979 9 O 0.00223 -0.02182 -0.00648 10 O 0.00280 0.02470 -0.00254 11 O -0.00425 0.02664 -0.00442 12 O -0.01290 0.01369 -0.06055 13 O -0.00784 -0.00061 0.03879 14 O 0.00007 -0.02696 -0.37967 15 O 0.00025 0.01700 0.37037 16 O -0.47179 0.00657 -0.66511 17 O 0.47188 0.00655 -0.66508 18 O -0.00255 0.00495 0.00609 19 O -0.00087 -0.02863 0.51288 20 O -0.05251 -0.00735 -0.04551 21 O 0.05237 -0.00756 -0.04641 22 O 0.00017 -0.02232 0.02656 23 O -0.00271 0.00428 0.07626 24 O -0.00362 -0.01763 0.01653 25 O 0.00378 -0.01607 0.01620 26 O 0.00244 0.02533 0.06204 27 O -0.00383 0.01384 0.07526 28 O 0.00000 -0.03101 -0.34861 29 O 0.00035 -0.01316 0.42625 30 O -0.46540 0.00182 -0.66969 31 O 0.46537 0.00180 -0.66965 32 O -0.00070 -0.03543 -0.00005 33 O -0.00008 0.07718 0.33437 34 O -0.00840 0.00628 -0.06109 35 O 0.00815 0.00644 -0.06189 36 O 0.00287 -0.00146 -0.00441 37 O -0.00463 0.01272 -0.01582 38 O -0.00092 0.01137 0.01935 39 O -0.00114 0.01008 0.01569 40 O -0.00588 0.00599 0.01318 41 O -0.02294 -0.00482 -0.00705 42 O 0.01849 -0.00082 -0.00921 43 O 0.00002 0.00352 1.51188 44 O 0.00008 -0.00664 1.51205 45 O 0.00006 -0.00173 1.51309 46 Ru 0.00007 0.00900 1.66220 47 Ru -0.00013 0.01679 -2.45420 48 Ru -0.00025 -0.03695 0.28032 49 Ru -0.00015 0.14971 -0.26911 50 Ru 0.00006 -0.01603 -0.04123 51 Ru -0.00057 0.03082 0.00302 52 Ru 0.00852 -0.08376 0.03665 53 Ru 0.01089 0.06801 0.06832 54 Ru 0.00004 -0.00192 1.67569 55 Ru -0.00035 -0.00435 -2.42808 56 Ru -0.00072 -0.02860 0.39978 57 Ru 0.00007 -0.07549 -0.30907 58 Ru 0.00140 0.00077 0.00631 59 Ru 0.00150 -0.01105 0.02671 60 Ru 0.00002 -0.00850 1.64760 61 Ru -0.00013 -0.01225 -2.44574 62 Ru -0.00098 0.09179 0.29595 63 Ru -0.00024 -0.09969 -0.43486 64 Ru 0.00018 0.01488 -0.03570 65 Ru -0.00124 -0.00051 -0.03389 66 Ru 0.00141 0.03532 0.03286 67 O 0.02017 0.00714 0.05435 68 O -0.00192 0.03513 0.06566 69 O 0.00626 0.00127 0.02979 70 Ni 0.00322 -0.01760 0.06079 71 Ni 0.00111 -0.01861 0.01760 72 Ni 0.00103 -0.01812 0.00870 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu 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 3.197268 0.011051 20.158548 ( 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 -0.005752 -0.051477 23.313035 ( 0.0000, 0.0000, 0.0000) 9 O 3.196389 0.016697 22.735982 ( 0.0000, 0.0000, 0.0000) 10 O 1.232505 1.572454 21.432222 ( 0.0000, 0.0000, 0.0000) 11 O 5.160455 1.572477 21.429144 ( 0.0000, 0.0000, 0.0000) 12 O -0.003124 -0.056364 25.752159 ( 0.0000, 0.0000, 0.0000) 13 O 4.442018 1.521171 24.737385 ( 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 3.197657 3.109837 20.167948 ( 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 -0.003936 3.069184 23.499703 ( 0.0000, 0.0000, 0.0000) 23 O 3.197080 3.112961 22.563336 ( 0.0000, 0.0000, 0.0000) 24 O 1.237822 4.666937 21.416257 ( 0.0000, 0.0000, 0.0000) 25 O 5.156126 4.667527 21.416161 ( 0.0000, 0.0000, 0.0000) 26 O 4.435147 4.694333 24.731108 ( 0.0000, 0.0000, 0.0000) 27 O 1.951247 4.695824 24.730163 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197110 6.223762 20.165319 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003221 6.285133 23.254280 ( 0.0000, 0.0000, 0.0000) 37 O 3.194948 6.216315 22.668718 ( 0.0000, 0.0000, 0.0000) 38 O 1.259882 7.796212 21.376977 ( 0.0000, 0.0000, 0.0000) 39 O 5.133971 7.795601 21.374804 ( 0.0000, 0.0000, 0.0000) 40 O -0.007863 6.268706 25.722142 ( 0.0000, 0.0000, 0.0000) 41 O 4.408990 7.740420 24.607428 ( 0.0000, 0.0000, 0.0000) 42 O 1.980866 7.743140 24.609284 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001104 0.013256 21.388712 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196803 1.523832 21.451789 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194810 -0.016866 24.954948 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004729 1.380464 24.595752 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001093 3.124551 21.469637 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196970 4.697634 21.434835 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000595 6.236930 21.417095 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196904 7.785294 21.467023 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194002 6.179014 25.011492 ( 0.0000, 0.0000, 0.0000) 67 O 3.184826 6.297966 26.680906 ( 0.0000, 0.0000, 0.0000) 68 O 3.195909 -0.107391 26.640057 ( 0.0000, 0.0000, 0.0000) 69 O 1.946127 1.517246 24.733964 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003106 7.724544 24.571587 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.004815 4.807583 24.586510 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.192530 3.128787 24.476291 ( 0.0000, 0.0000, 2.8000) 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 09:15:13 -1.93 +inf -514.065137 3 1 +3.7044 iter: 2 09:16:04 -1.42 -2.09 -611.547052 36 1 +2.0355 iter: 3 09:16:54 -1.61 -1.21 -514.000898 37 1 +2.1413 iter: 4 09:17:44 -2.30 -2.13 -513.289910 4 1 +3.3457 iter: 5 09:18:34 -2.92 -2.56 -513.379894 4 1 +3.3749 iter: 6 09:19:25 -3.44 -2.48 -513.338856 2 1 +3.5198 iter: 7 09:20:15 -3.42 -2.55 -513.221787 3 1 +3.6742 iter: 8 09:21:05 -3.34 -2.86 -513.385205 3 1 +3.7148 iter: 9 09:21:55 -3.42 -2.38 -513.195199 3 1 +3.6357 iter: 10 09:22:46 -4.40 -3.07 -513.180446 3 1 +3.6136 iter: 11 09:23:36 -4.84 -3.26 -513.176499 2 1 +3.6433 iter: 12 09:24:26 -4.71 -3.27 -513.189856 3 1 +3.6717 iter: 13 09:25:16 -4.59 -2.84 -513.168717 3 1 +3.6609 iter: 14 09:26:06 -4.80 -3.26 -513.170964 2 1 +3.6284 iter: 15 09:26:56 -5.07 -3.41 -513.172188 2 1 +3.6278 iter: 16 09:27:47 -5.09 -3.35 -513.169416 2 1 +3.6488 iter: 17 09:28:37 -5.34 -3.59 -513.167378 3 1 +3.6432 iter: 18 09:29:27 -5.32 -3.64 -513.167216 2 1 +3.6661 iter: 19 09:30:17 -5.34 -3.39 -513.171171 2 1 +3.6361 iter: 20 09:31:08 -5.45 -3.55 -513.168392 2 1 +3.6438 iter: 21 09:31:58 -5.99 -3.74 -513.167839 2 1 +3.6489 iter: 22 09:32:48 -5.96 -3.86 -513.167401 2 1 +3.6527 iter: 23 09:33:41 -6.18 -4.15 -513.166874 2 1 +3.6591 iter: 24 09:34:34 -6.33 -3.96 -513.168162 2 1 +3.6553 iter: 25 09:35:24 -6.51 -4.03 -513.167156 2 1 +3.6594 iter: 26 09:36:14 -6.62 -4.28 -513.167503 2 1 +3.6615 iter: 27 09:37:04 -6.66 -4.27 -513.167695 2 1 +3.6608 iter: 28 09:37:54 -7.09 -4.43 -513.167749 2 1 +3.6635 iter: 29 09:38:45 -7.05 -4.35 -513.168037 2 1 +3.6625 iter: 30 09:39:35 -7.55 -4.70 -513.168014 2 1 +3.6627 Converged after 30 iterations. Dipole moment: (-54.082169, -33.407110, -0.245324) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.657011) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001397) 1 O ( 0.000000, 0.000000, 0.026239) 2 O ( 0.000000, 0.000000, -0.010856) 3 O ( 0.000000, 0.000000, -0.010859) 4 O ( 0.000000, 0.000000, -0.021063) 5 O ( 0.000000, 0.000000, 0.000856) 6 O ( 0.000000, 0.000000, -0.001090) 7 O ( 0.000000, 0.000000, -0.001087) 8 O ( 0.000000, 0.000000, -0.005535) 9 O ( 0.000000, 0.000000, -0.011108) 10 O ( 0.000000, 0.000000, 0.001629) 11 O ( 0.000000, 0.000000, 0.001587) 12 O ( 0.000000, 0.000000, 0.014247) 13 O ( 0.000000, 0.000000, 0.038782) 14 O ( 0.000000, 0.000000, 0.000318) 15 O ( 0.000000, 0.000000, 0.022739) 16 O ( 0.000000, 0.000000, -0.010598) 17 O ( 0.000000, 0.000000, -0.010600) 18 O ( 0.000000, 0.000000, -0.006947) 19 O ( 0.000000, 0.000000, -0.000794) 20 O ( 0.000000, 0.000000, -0.001051) 21 O ( 0.000000, 0.000000, -0.001044) 22 O ( 0.000000, 0.000000, 0.009887) 23 O ( 0.000000, 0.000000, 0.046397) 24 O ( 0.000000, 0.000000, -0.000400) 25 O ( 0.000000, 0.000000, -0.000377) 26 O ( 0.000000, 0.000000, 0.057338) 27 O ( 0.000000, 0.000000, 0.057661) 28 O ( 0.000000, 0.000000, -0.002718) 29 O ( 0.000000, 0.000000, 0.024764) 30 O ( 0.000000, 0.000000, -0.011734) 31 O ( 0.000000, 0.000000, -0.011735) 32 O ( 0.000000, 0.000000, -0.012004) 33 O ( 0.000000, 0.000000, 0.001244) 34 O ( 0.000000, 0.000000, -0.000581) 35 O ( 0.000000, 0.000000, -0.000579) 36 O ( 0.000000, 0.000000, 0.086081) 37 O ( 0.000000, 0.000000, -0.010328) 38 O ( 0.000000, 0.000000, -0.000880) 39 O ( 0.000000, 0.000000, -0.000846) 40 O ( 0.000000, 0.000000, 0.088060) 41 O ( 0.000000, 0.000000, 0.001984) 42 O ( 0.000000, 0.000000, 0.001972) 43 O ( 0.000000, 0.000000, 0.139179) 44 O ( 0.000000, 0.000000, 0.140744) 45 O ( 0.000000, 0.000000, 0.135135) 46 Ru ( 0.000000, 0.000000, -0.175241) 47 Ru ( 0.000000, 0.000000, 0.578986) 48 Ru ( 0.000000, 0.000000, -0.064398) 49 Ru ( 0.000000, 0.000000, 0.031761) 50 Ru ( 0.000000, 0.000000, -0.000502) 51 Ru ( 0.000000, 0.000000, -0.207113) 52 Ru ( 0.000000, 0.000000, -0.026441) 53 Ru ( 0.000000, 0.000000, -0.048212) 54 Ru ( 0.000000, 0.000000, -0.150594) 55 Ru ( 0.000000, 0.000000, 0.558230) 56 Ru ( 0.000000, 0.000000, -0.076774) 57 Ru ( 0.000000, 0.000000, 0.044385) 58 Ru ( 0.000000, 0.000000, 0.065204) 59 Ru ( 0.000000, 0.000000, -0.113853) 60 Ru ( 0.000000, 0.000000, -0.172684) 61 Ru ( 0.000000, 0.000000, 0.565605) 62 Ru ( 0.000000, 0.000000, -0.078618) 63 Ru ( 0.000000, 0.000000, 0.029439) 64 Ru ( 0.000000, 0.000000, -0.080272) 65 Ru ( 0.000000, 0.000000, -0.010646) 66 Ru ( 0.000000, 0.000000, -0.025535) 67 O ( 0.000000, 0.000000, -0.028680) 68 O ( 0.000000, 0.000000, -0.021363) 69 O ( 0.000000, 0.000000, 0.038912) 70 Ni ( 0.000000, 0.000000, 0.037355) 71 Ni ( 0.000000, 0.000000, 0.645573) 72 Ni ( 0.000000, 0.000000, 1.253724) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.849098 Potential: -539.891902 External: +0.000000 XC: -384.139038 Entropy (-ST): -1.577551 Local: +23.802604 -------------------------- Free energy: -513.956789 Extrapolated: -513.168014 Dipole-layer corrected work functions: 5.651319, 6.395612 eV Spin contamination: 1.668591 electrons Fermi level: -6.02347 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.22515 0.29419 -5.99810 0.14564 0 338 -6.12166 0.24250 -5.96933 0.12262 0 339 -6.10688 0.23241 -5.95018 0.10819 0 340 -6.06271 0.19896 -5.90411 0.07754 1 337 -6.17111 0.27135 -5.96133 0.11649 1 338 -6.12839 0.24688 -5.94396 0.10369 1 339 -6.11052 0.23495 -5.89408 0.07174 1 340 -6.03389 0.17535 -5.86654 0.05744 No gap Forces in eV/Ang: 0 O 0.00016 0.07891 -0.36138 1 O 0.00012 -0.00539 0.44052 2 O -0.47989 -0.00919 -0.67313 3 O 0.47987 -0.00917 -0.67308 4 O -0.00083 0.02651 0.01018 5 O 0.00144 0.06668 0.15171 6 O -0.03673 0.01400 -0.07096 7 O 0.03673 0.01436 -0.07082 8 O -0.00891 -0.08117 0.04189 9 O 0.00334 -0.00740 0.01504 10 O -0.01067 -0.01877 -0.01423 11 O 0.00949 -0.01472 -0.00982 12 O -0.01083 0.01447 0.01788 13 O -0.05780 -0.03549 0.05464 14 O 0.00007 -0.02363 -0.37906 15 O 0.00010 0.01591 0.37967 16 O -0.47259 0.00673 -0.67097 17 O 0.47271 0.00672 -0.67094 18 O -0.00418 0.00172 -0.03765 19 O -0.00028 -0.01807 0.52903 20 O -0.05198 -0.00881 -0.04843 21 O 0.05182 -0.00919 -0.04933 22 O -0.00666 0.05110 -0.05478 23 O -0.00430 0.00449 0.03836 24 O 0.01183 -0.01482 0.01487 25 O -0.01201 -0.01672 0.01500 26 O -0.01342 0.01365 0.02515 27 O -0.00033 0.00420 0.00269 28 O -0.00004 -0.03315 -0.34875 29 O 0.00032 -0.01122 0.43102 30 O -0.46582 0.00177 -0.67504 31 O 0.46582 0.00177 -0.67502 32 O -0.00118 -0.02674 0.00123 33 O 0.00058 0.08134 0.32274 34 O -0.01046 0.00777 -0.05834 35 O 0.01026 0.00788 -0.05910 36 O 0.00458 -0.01351 0.03290 37 O -0.00286 0.00030 0.00954 38 O 0.02580 -0.00079 -0.02387 39 O -0.03004 -0.00046 -0.02805 40 O -0.00332 0.01178 0.04921 41 O -0.01742 -0.02578 0.00717 42 O 0.01032 -0.02786 -0.00429 43 O 0.00006 0.00427 1.50376 44 O 0.00008 -0.00686 1.50407 45 O 0.00005 -0.00305 1.50503 46 Ru 0.00007 0.00876 1.65549 47 Ru -0.00011 0.01579 -2.45945 48 Ru -0.00019 -0.02234 0.28453 49 Ru -0.00059 0.15599 -0.27634 50 Ru -0.00055 -0.02457 0.02154 51 Ru -0.00109 -0.02153 -0.03806 52 Ru -0.00752 -0.00531 -0.02649 53 Ru 0.01216 0.09745 0.03864 54 Ru 0.00003 -0.00150 1.66995 55 Ru -0.00036 -0.00291 -2.43407 56 Ru 0.00003 -0.02437 0.42581 57 Ru -0.00003 -0.08213 -0.30964 58 Ru -0.00108 -0.01195 0.01555 59 Ru -0.00042 0.01144 -0.04163 60 Ru -0.00000 -0.00858 1.64099 61 Ru -0.00018 -0.01214 -2.45052 62 Ru -0.00071 0.08043 0.29396 63 Ru -0.00026 -0.10727 -0.45847 64 Ru -0.00093 0.00204 -0.00515 65 Ru -0.00135 0.01387 0.03298 66 Ru -0.00498 0.01261 0.04480 67 O 0.00727 -0.00058 0.02075 68 O 0.00063 0.00769 0.00104 69 O 0.06076 -0.02759 0.04022 70 Ni -0.00421 0.00558 -0.02552 71 Ni 0.00455 -0.07238 0.03242 72 Ni 0.00466 0.01385 0.12500 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu 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 3.197259 0.010846 20.158585 ( 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 -0.005775 -0.051592 23.314416 ( 0.0000, 0.0000, 0.0000) 9 O 3.196432 0.016745 22.736555 ( 0.0000, 0.0000, 0.0000) 10 O 1.232279 1.571739 21.431948 ( 0.0000, 0.0000, 0.0000) 11 O 5.160671 1.571797 21.428985 ( 0.0000, 0.0000, 0.0000) 12 O -0.003163 -0.055133 25.752865 ( 0.0000, 0.0000, 0.0000) 13 O 4.440640 1.521338 24.736866 ( 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 3.197557 3.109657 20.166496 ( 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 -0.004007 3.070409 23.496592 ( 0.0000, 0.0000, 0.0000) 23 O 3.197010 3.112781 22.564081 ( 0.0000, 0.0000, 0.0000) 24 O 1.238066 4.666693 21.416353 ( 0.0000, 0.0000, 0.0000) 25 O 5.155847 4.667232 21.416277 ( 0.0000, 0.0000, 0.0000) 26 O 4.434692 4.694470 24.729561 ( 0.0000, 0.0000, 0.0000) 27 O 1.951480 4.695879 24.728190 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197094 6.223878 20.165396 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003178 6.284458 23.255196 ( 0.0000, 0.0000, 0.0000) 37 O 3.194919 6.216174 22.668965 ( 0.0000, 0.0000, 0.0000) 38 O 1.260257 7.796043 21.376635 ( 0.0000, 0.0000, 0.0000) 39 O 5.133544 7.795485 21.374458 ( 0.0000, 0.0000, 0.0000) 40 O -0.007850 6.268314 25.722544 ( 0.0000, 0.0000, 0.0000) 41 O 4.408632 7.740045 24.607510 ( 0.0000, 0.0000, 0.0000) 42 O 1.981037 7.742763 24.609054 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001097 0.012622 21.389735 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196790 1.523792 21.450910 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194619 -0.017050 24.953205 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004600 1.383850 24.598308 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001111 3.124288 21.469861 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196955 4.697274 21.433924 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000608 6.236756 21.417544 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196896 7.785361 21.467762 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193920 6.179318 25.010663 ( 0.0000, 0.0000, 0.0000) 67 O 3.184832 6.296758 26.679864 ( 0.0000, 0.0000, 0.0000) 68 O 3.195964 -0.107031 26.638607 ( 0.0000, 0.0000, 0.0000) 69 O 1.947317 1.517665 24.733609 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003216 7.724986 24.571112 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.004718 4.805213 24.586679 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.192637 3.129379 24.480732 ( 0.0000, 0.0000, 2.8000) 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 09:41:30 -3.48 +inf -513.180575 2 1 +3.7248 iter: 2 09:42:20 -3.28 -2.99 -514.584652 2 1 +2.9760 iter: 3 09:43:10 -3.18 -2.05 -513.135644 2 1 +3.4809 iter: 4 09:44:00 -3.97 -3.08 -513.162244 2 1 +3.6189 iter: 5 09:44:51 -4.20 -3.20 -513.162129 2 1 +3.6673 iter: 6 09:45:41 -4.46 -3.65 -513.164625 3 1 +3.6602 iter: 7 09:46:31 -4.70 -3.69 -513.167814 3 1 +3.6711 iter: 8 09:47:21 -5.02 -3.96 -513.168780 2 1 +3.6756 iter: 9 09:48:11 -5.36 -4.01 -513.170040 2 1 +3.6722 iter: 10 09:49:02 -5.68 -4.16 -513.168751 2 1 +3.6815 iter: 11 09:49:52 -5.94 -3.64 -513.170016 2 1 +3.6783 iter: 12 09:50:42 -6.21 -4.00 -513.169245 3 1 +3.6661 iter: 13 09:51:32 -6.36 -3.99 -513.169193 2 1 +3.6712 iter: 14 09:52:22 -6.82 -4.14 -513.169705 2 1 +3.6700 iter: 15 09:53:12 -7.08 -4.38 -513.169781 2 1 +3.6702 iter: 16 09:54:02 -6.96 -4.43 -513.169202 2 1 +3.6724 iter: 17 09:54:53 -7.08 -4.29 -513.169417 2 1 +3.6695 iter: 18 09:55:43 -7.40 -4.48 -513.169384 2 1 +3.6724 iter: 19 09:56:33 -7.30 -4.29 -513.169990 2 1 +3.6695 iter: 20 09:57:23 -6.93 -4.36 -513.169151 2 1 +3.6718 iter: 21 09:58:13 -7.29 -4.38 -513.169708 2 1 +3.6704 iter: 22 09:59:04 -7.61 -4.78 -513.169549 2 1 +3.6707 Converged after 22 iterations. Dipole moment: (-54.081681, -33.458873, -0.245703) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.670270) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001403) 1 O ( 0.000000, 0.000000, 0.026308) 2 O ( 0.000000, 0.000000, -0.010951) 3 O ( 0.000000, 0.000000, -0.010955) 4 O ( 0.000000, 0.000000, -0.021069) 5 O ( 0.000000, 0.000000, 0.000859) 6 O ( 0.000000, 0.000000, -0.001104) 7 O ( 0.000000, 0.000000, -0.001101) 8 O ( 0.000000, 0.000000, -0.005633) 9 O ( 0.000000, 0.000000, -0.011063) 10 O ( 0.000000, 0.000000, 0.001719) 11 O ( 0.000000, 0.000000, 0.001681) 12 O ( 0.000000, 0.000000, 0.014531) 13 O ( 0.000000, 0.000000, 0.038933) 14 O ( 0.000000, 0.000000, 0.000290) 15 O ( 0.000000, 0.000000, 0.022810) 16 O ( 0.000000, 0.000000, -0.010698) 17 O ( 0.000000, 0.000000, -0.010700) 18 O ( 0.000000, 0.000000, -0.007006) 19 O ( 0.000000, 0.000000, -0.000790) 20 O ( 0.000000, 0.000000, -0.001062) 21 O ( 0.000000, 0.000000, -0.001055) 22 O ( 0.000000, 0.000000, 0.009906) 23 O ( 0.000000, 0.000000, 0.046942) 24 O ( 0.000000, 0.000000, -0.000351) 25 O ( 0.000000, 0.000000, -0.000328) 26 O ( 0.000000, 0.000000, 0.057488) 27 O ( 0.000000, 0.000000, 0.057803) 28 O ( 0.000000, 0.000000, -0.002748) 29 O ( 0.000000, 0.000000, 0.024828) 30 O ( 0.000000, 0.000000, -0.011833) 31 O ( 0.000000, 0.000000, -0.011833) 32 O ( 0.000000, 0.000000, -0.012053) 33 O ( 0.000000, 0.000000, 0.001224) 34 O ( 0.000000, 0.000000, -0.000591) 35 O ( 0.000000, 0.000000, -0.000589) 36 O ( 0.000000, 0.000000, 0.086684) 37 O ( 0.000000, 0.000000, -0.010376) 38 O ( 0.000000, 0.000000, -0.000874) 39 O ( 0.000000, 0.000000, -0.000843) 40 O ( 0.000000, 0.000000, 0.089903) 41 O ( 0.000000, 0.000000, 0.001991) 42 O ( 0.000000, 0.000000, 0.001976) 43 O ( 0.000000, 0.000000, 0.139878) 44 O ( 0.000000, 0.000000, 0.141485) 45 O ( 0.000000, 0.000000, 0.135838) 46 Ru ( 0.000000, 0.000000, -0.176453) 47 Ru ( 0.000000, 0.000000, 0.581935) 48 Ru ( 0.000000, 0.000000, -0.065368) 49 Ru ( 0.000000, 0.000000, 0.032007) 50 Ru ( 0.000000, 0.000000, -0.001186) 51 Ru ( 0.000000, 0.000000, -0.207217) 52 Ru ( 0.000000, 0.000000, -0.027366) 53 Ru ( 0.000000, 0.000000, -0.047235) 54 Ru ( 0.000000, 0.000000, -0.152031) 55 Ru ( 0.000000, 0.000000, 0.561117) 56 Ru ( 0.000000, 0.000000, -0.077261) 57 Ru ( 0.000000, 0.000000, 0.044580) 58 Ru ( 0.000000, 0.000000, 0.068603) 59 Ru ( 0.000000, 0.000000, -0.116657) 60 Ru ( 0.000000, 0.000000, -0.174163) 61 Ru ( 0.000000, 0.000000, 0.568692) 62 Ru ( 0.000000, 0.000000, -0.079225) 63 Ru ( 0.000000, 0.000000, 0.029558) 64 Ru ( 0.000000, 0.000000, -0.079728) 65 Ru ( 0.000000, 0.000000, -0.007920) 66 Ru ( 0.000000, 0.000000, -0.026211) 67 O ( 0.000000, 0.000000, -0.029149) 68 O ( 0.000000, 0.000000, -0.021925) 69 O ( 0.000000, 0.000000, 0.039018) 70 Ni ( 0.000000, 0.000000, 0.034894) 71 Ni ( 0.000000, 0.000000, 0.648882) 72 Ni ( 0.000000, 0.000000, 1.258524) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.465252 Potential: -539.567625 External: +0.000000 XC: -384.081854 Entropy (-ST): -1.577571 Local: +23.803464 -------------------------- Free energy: -513.958334 Extrapolated: -513.169549 Dipole-layer corrected work functions: 5.650571, 6.396012 eV Spin contamination: 1.678959 electrons Fermi level: -6.02329 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.22376 0.29376 -5.99841 0.14604 0 338 -6.12207 0.24288 -5.96895 0.12246 0 339 -6.10587 0.23182 -5.94993 0.10813 0 340 -6.06276 0.19914 -5.90398 0.07757 1 337 -6.17105 0.27140 -5.96134 0.11663 1 338 -6.12849 0.24705 -5.94373 0.10365 1 339 -6.11091 0.23534 -5.89328 0.07138 1 340 -6.03330 0.17500 -5.86661 0.05756 No gap Forces in eV/Ang: 0 O 0.00016 0.07796 -0.36050 1 O 0.00012 -0.00480 0.43842 2 O -0.48007 -0.00927 -0.67112 3 O 0.48006 -0.00925 -0.67106 4 O -0.00078 0.02456 0.00326 5 O 0.00140 0.06426 0.16102 6 O -0.03652 0.01293 -0.07208 7 O 0.03647 0.01322 -0.07202 8 O -0.00853 -0.03873 0.05837 9 O 0.00272 -0.00463 0.00387 10 O -0.00723 -0.01153 -0.01001 11 O 0.00614 -0.00890 -0.00713 12 O -0.01120 0.03739 0.01915 13 O -0.03496 -0.01877 0.05675 14 O 0.00006 -0.02383 -0.37883 15 O 0.00016 0.01609 0.37600 16 O -0.47280 0.00674 -0.66885 17 O 0.47292 0.00672 -0.66882 18 O -0.00362 0.00021 -0.00859 19 O -0.00025 -0.02018 0.52863 20 O -0.05194 -0.00790 -0.04937 21 O 0.05173 -0.00820 -0.05035 22 O -0.00220 0.03103 -0.02224 23 O -0.00416 0.00431 0.03809 24 O 0.00621 -0.01488 0.01386 25 O -0.00641 -0.01632 0.01408 26 O -0.00819 0.00628 0.02402 27 O 0.00064 -0.00144 0.00586 28 O -0.00002 -0.03314 -0.34828 29 O 0.00034 -0.01169 0.42887 30 O -0.46620 0.00183 -0.67300 31 O 0.46620 0.00183 -0.67298 32 O -0.00117 -0.02608 -0.00163 33 O 0.00057 0.07968 0.32478 34 O -0.01105 0.00766 -0.05862 35 O 0.01081 0.00777 -0.05934 36 O 0.00368 -0.01586 0.02203 37 O -0.00273 -0.00404 -0.00260 38 O 0.01755 -0.00407 -0.01875 39 O -0.02004 -0.00448 -0.02208 40 O -0.00206 -0.00088 0.02692 41 O -0.00851 -0.02482 0.00570 42 O 0.00177 -0.02744 -0.00361 43 O 0.00006 0.00399 1.50705 44 O 0.00008 -0.00687 1.50745 45 O 0.00005 -0.00266 1.50830 46 Ru 0.00007 0.00891 1.65931 47 Ru -0.00011 0.01567 -2.45842 48 Ru -0.00023 -0.02508 0.28672 49 Ru -0.00050 0.15621 -0.27519 50 Ru -0.00114 -0.01415 0.01170 51 Ru -0.00072 -0.01420 -0.00980 52 Ru -0.00399 0.00663 0.00151 53 Ru 0.00647 0.02328 -0.00819 54 Ru 0.00003 -0.00164 1.67383 55 Ru -0.00038 -0.00293 -2.43297 56 Ru -0.00020 -0.02539 0.41162 57 Ru 0.00006 -0.08214 -0.30949 58 Ru -0.00084 -0.00864 0.00003 59 Ru -0.00069 0.00980 -0.00981 60 Ru 0.00000 -0.00859 1.64497 61 Ru -0.00018 -0.01210 -2.44966 62 Ru -0.00081 0.08317 0.29651 63 Ru -0.00025 -0.10539 -0.45485 64 Ru -0.00120 -0.00149 -0.00386 65 Ru -0.00142 0.00786 0.01792 66 Ru -0.00528 0.00284 0.03792 67 O 0.00558 -0.00669 0.02816 68 O -0.00073 0.00331 -0.01224 69 O 0.03892 -0.00940 0.04180 70 Ni -0.00374 -0.00047 -0.00365 71 Ni 0.00159 -0.03713 0.02981 72 Ni 0.00436 0.00432 0.06844 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu 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 3.197235 0.011595 20.158754 ( 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 -0.005946 -0.051909 23.316884 ( 0.0000, 0.0000, 0.0000) 9 O 3.196514 0.016296 22.736456 ( 0.0000, 0.0000, 0.0000) 10 O 1.232248 1.571062 21.431288 ( 0.0000, 0.0000, 0.0000) 11 O 5.160691 1.571207 21.428479 ( 0.0000, 0.0000, 0.0000) 12 O -0.003579 -0.051223 25.754735 ( 0.0000, 0.0000, 0.0000) 13 O 4.439205 1.521770 24.737737 ( 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 3.197416 3.109512 20.166275 ( 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 -0.004038 3.071517 23.494177 ( 0.0000, 0.0000, 0.0000) 23 O 3.196835 3.112686 22.567313 ( 0.0000, 0.0000, 0.0000) 24 O 1.238344 4.665856 21.416619 ( 0.0000, 0.0000, 0.0000) 25 O 5.155525 4.666324 21.416541 ( 0.0000, 0.0000, 0.0000) 26 O 4.434062 4.694562 24.727874 ( 0.0000, 0.0000, 0.0000) 27 O 1.951817 4.695699 24.725874 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197050 6.222771 20.165507 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003064 6.283018 23.256154 ( 0.0000, 0.0000, 0.0000) 37 O 3.194848 6.216083 22.668263 ( 0.0000, 0.0000, 0.0000) 38 O 1.260515 7.795695 21.376858 ( 0.0000, 0.0000, 0.0000) 39 O 5.133187 7.795158 21.374605 ( 0.0000, 0.0000, 0.0000) 40 O -0.007839 6.267122 25.723042 ( 0.0000, 0.0000, 0.0000) 41 O 4.408398 7.739188 24.607109 ( 0.0000, 0.0000, 0.0000) 42 O 1.981002 7.741856 24.608244 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001121 0.012066 21.390990 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196769 1.523943 21.451045 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194509 -0.016817 24.951207 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004339 1.387114 24.599840 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001128 3.123759 21.469160 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196924 4.696680 21.434181 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000657 6.236340 21.417998 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196848 7.785414 21.467847 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193775 6.179443 25.010147 ( 0.0000, 0.0000, 0.0000) 67 O 3.184968 6.294624 26.679086 ( 0.0000, 0.0000, 0.0000) 68 O 3.196018 -0.105693 26.636287 ( 0.0000, 0.0000, 0.0000) 69 O 1.948815 1.518451 24.734181 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003333 7.725033 24.571439 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.004631 4.802503 24.587038 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.192795 3.129727 24.488070 ( 0.0000, 0.0000, 2.8000) 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 10:00:58 -3.34 +inf -513.172756 2 1 +3.6791 iter: 2 10:01:48 -4.10 -3.51 -513.207113 2 1 +3.5901 iter: 3 10:02:38 -4.35 -2.90 -513.173733 3 1 +3.6993 iter: 4 10:03:28 -4.79 -3.04 -513.170741 2 1 +3.6773 iter: 5 10:04:18 -5.44 -3.83 -513.170369 2 1 +3.6797 iter: 6 10:05:08 -5.70 -3.80 -513.169437 3 1 +3.6686 iter: 7 10:05:59 -6.15 -3.95 -513.170253 2 1 +3.6697 iter: 8 10:06:49 -6.47 -4.18 -513.170797 2 1 +3.6691 iter: 9 10:07:39 -6.43 -4.08 -513.169385 2 1 +3.6759 iter: 10 10:08:29 -6.28 -3.85 -513.170504 2 1 +3.6707 iter: 11 10:09:19 -6.59 -4.47 -513.169960 2 1 +3.6707 iter: 12 10:10:09 -6.69 -4.40 -513.170372 2 1 +3.6696 iter: 13 10:10:59 -6.96 -4.66 -513.170267 2 1 +3.6686 iter: 14 10:11:50 -7.29 -4.62 -513.170208 2 1 +3.6703 iter: 15 10:12:40 -7.84 -4.76 -513.170059 2 1 +3.6699 Converged after 15 iterations. Dipole moment: (-54.060093, -33.879368, -0.244986) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.670396) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001423) 1 O ( 0.000000, 0.000000, 0.026272) 2 O ( 0.000000, 0.000000, -0.011020) 3 O ( 0.000000, 0.000000, -0.011024) 4 O ( 0.000000, 0.000000, -0.020987) 5 O ( 0.000000, 0.000000, 0.000868) 6 O ( 0.000000, 0.000000, -0.001107) 7 O ( 0.000000, 0.000000, -0.001104) 8 O ( 0.000000, 0.000000, -0.005580) 9 O ( 0.000000, 0.000000, -0.010980) 10 O ( 0.000000, 0.000000, 0.001756) 11 O ( 0.000000, 0.000000, 0.001723) 12 O ( 0.000000, 0.000000, 0.014808) 13 O ( 0.000000, 0.000000, 0.038833) 14 O ( 0.000000, 0.000000, 0.000235) 15 O ( 0.000000, 0.000000, 0.022801) 16 O ( 0.000000, 0.000000, -0.010770) 17 O ( 0.000000, 0.000000, -0.010772) 18 O ( 0.000000, 0.000000, -0.007040) 19 O ( 0.000000, 0.000000, -0.000768) 20 O ( 0.000000, 0.000000, -0.001059) 21 O ( 0.000000, 0.000000, -0.001052) 22 O ( 0.000000, 0.000000, 0.009900) 23 O ( 0.000000, 0.000000, 0.047232) 24 O ( 0.000000, 0.000000, -0.000310) 25 O ( 0.000000, 0.000000, -0.000289) 26 O ( 0.000000, 0.000000, 0.057010) 27 O ( 0.000000, 0.000000, 0.057293) 28 O ( 0.000000, 0.000000, -0.002768) 29 O ( 0.000000, 0.000000, 0.024792) 30 O ( 0.000000, 0.000000, -0.011896) 31 O ( 0.000000, 0.000000, -0.011896) 32 O ( 0.000000, 0.000000, -0.011954) 33 O ( 0.000000, 0.000000, 0.001253) 34 O ( 0.000000, 0.000000, -0.000597) 35 O ( 0.000000, 0.000000, -0.000595) 36 O ( 0.000000, 0.000000, 0.086587) 37 O ( 0.000000, 0.000000, -0.010428) 38 O ( 0.000000, 0.000000, -0.000870) 39 O ( 0.000000, 0.000000, -0.000843) 40 O ( 0.000000, 0.000000, 0.089007) 41 O ( 0.000000, 0.000000, 0.001956) 42 O ( 0.000000, 0.000000, 0.001942) 43 O ( 0.000000, 0.000000, 0.140071) 44 O ( 0.000000, 0.000000, 0.141684) 45 O ( 0.000000, 0.000000, 0.136037) 46 Ru ( 0.000000, 0.000000, -0.177308) 47 Ru ( 0.000000, 0.000000, 0.582786) 48 Ru ( 0.000000, 0.000000, -0.066026) 49 Ru ( 0.000000, 0.000000, 0.032166) 50 Ru ( 0.000000, 0.000000, -0.001678) 51 Ru ( 0.000000, 0.000000, -0.206566) 52 Ru ( 0.000000, 0.000000, -0.027587) 53 Ru ( 0.000000, 0.000000, -0.045344) 54 Ru ( 0.000000, 0.000000, -0.153142) 55 Ru ( 0.000000, 0.000000, 0.561889) 56 Ru ( 0.000000, 0.000000, -0.077248) 57 Ru ( 0.000000, 0.000000, 0.044687) 58 Ru ( 0.000000, 0.000000, 0.069716) 59 Ru ( 0.000000, 0.000000, -0.117134) 60 Ru ( 0.000000, 0.000000, -0.175149) 61 Ru ( 0.000000, 0.000000, 0.569741) 62 Ru ( 0.000000, 0.000000, -0.079569) 63 Ru ( 0.000000, 0.000000, 0.029790) 64 Ru ( 0.000000, 0.000000, -0.079547) 65 Ru ( 0.000000, 0.000000, -0.006958) 66 Ru ( 0.000000, 0.000000, -0.025908) 67 O ( 0.000000, 0.000000, -0.029300) 68 O ( 0.000000, 0.000000, -0.022057) 69 O ( 0.000000, 0.000000, 0.038850) 70 Ni ( 0.000000, 0.000000, 0.033891) 71 Ni ( 0.000000, 0.000000, 0.650054) 72 Ni ( 0.000000, 0.000000, 1.256460) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.058870 Potential: -539.228753 External: +0.000000 XC: -384.012370 Entropy (-ST): -1.578589 Local: +23.801488 -------------------------- Free energy: -513.959354 Extrapolated: -513.170059 Dipole-layer corrected work functions: 5.650635, 6.393901 eV Spin contamination: 1.680538 electrons Fermi level: -6.02227 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.21975 0.29271 -5.99761 0.14623 0 338 -6.12172 0.24332 -5.96766 0.12226 0 339 -6.10324 0.23068 -5.94906 0.10825 0 340 -6.06180 0.19919 -5.90286 0.07751 1 337 -6.16983 0.27130 -5.96069 0.11692 1 338 -6.12726 0.24692 -5.94262 0.10359 1 339 -6.10991 0.23536 -5.89198 0.07123 1 340 -6.03193 0.17472 -5.86550 0.05751 No gap Forces in eV/Ang: 0 O 0.00014 0.07708 -0.36057 1 O 0.00013 -0.00471 0.43850 2 O -0.48001 -0.00920 -0.67084 3 O 0.48000 -0.00917 -0.67078 4 O -0.00061 0.01815 -0.00337 5 O 0.00125 0.06008 0.17274 6 O -0.03606 0.01330 -0.07320 7 O 0.03599 0.01349 -0.07341 8 O -0.00845 -0.02271 0.04209 9 O 0.00190 -0.00128 0.00830 10 O -0.00620 -0.00550 0.00026 11 O 0.00416 -0.00477 0.00040 12 O -0.00873 0.02688 0.00386 13 O -0.00861 -0.00574 0.05348 14 O 0.00002 -0.02441 -0.37891 15 O 0.00024 0.01623 0.37570 16 O -0.47273 0.00663 -0.66856 17 O 0.47287 0.00660 -0.66851 18 O -0.00273 -0.00016 0.00660 19 O -0.00034 -0.02244 0.52408 20 O -0.05147 -0.00844 -0.05032 21 O 0.05121 -0.00864 -0.05158 22 O -0.00002 0.00451 -0.00028 23 O -0.00485 0.00225 0.01762 24 O 0.00116 -0.01153 0.00935 25 O -0.00145 -0.01213 0.00982 26 O -0.00190 0.00022 0.03275 27 O 0.00060 -0.00358 0.02360 28 O -0.00002 -0.03309 -0.34828 29 O 0.00036 -0.01167 0.42863 30 O -0.46634 0.00186 -0.67267 31 O 0.46634 0.00185 -0.67265 32 O -0.00111 -0.01711 -0.00596 33 O 0.00040 0.07729 0.32904 34 O -0.01211 0.00750 -0.05675 35 O 0.01187 0.00764 -0.05752 36 O 0.00217 -0.00294 0.01056 37 O -0.00107 -0.00388 -0.00577 38 O 0.00859 -0.00343 -0.01607 39 O -0.01059 -0.00486 -0.01886 40 O -0.00060 -0.00585 0.01799 41 O -0.00558 -0.01672 0.01055 42 O 0.00188 -0.01987 0.00473 43 O 0.00006 0.00411 1.50719 44 O 0.00008 -0.00693 1.50781 45 O 0.00006 -0.00262 1.50844 46 Ru 0.00007 0.00894 1.65996 47 Ru -0.00013 0.01528 -2.45817 48 Ru -0.00027 -0.02386 0.29068 49 Ru -0.00043 0.15460 -0.27389 50 Ru -0.00149 -0.01159 0.00701 51 Ru -0.00048 -0.00230 0.01009 52 Ru -0.00179 -0.00208 -0.00545 53 Ru 0.00071 -0.01543 -0.02626 54 Ru 0.00003 -0.00177 1.67423 55 Ru -0.00042 -0.00250 -2.43262 56 Ru -0.00043 -0.02635 0.41300 57 Ru 0.00016 -0.08044 -0.30945 58 Ru -0.00064 -0.00522 0.00049 59 Ru -0.00101 -0.00095 0.00836 60 Ru -0.00000 -0.00847 1.64548 61 Ru -0.00019 -0.01216 -2.44973 62 Ru -0.00087 0.08153 0.30010 63 Ru -0.00025 -0.10320 -0.45034 64 Ru -0.00112 -0.00424 0.00230 65 Ru -0.00087 -0.00011 0.00441 66 Ru -0.00579 0.00050 0.01748 67 O 0.00473 -0.01108 0.04588 68 O -0.00402 -0.00840 0.01220 69 O 0.00791 0.00086 0.03707 70 Ni -0.00387 -0.00251 0.01690 71 Ni -0.00126 -0.00961 0.02141 72 Ni 0.00524 -0.00115 -0.00076 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu 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 3.197209 0.012962 20.158954 ( 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 -0.006394 -0.054445 23.316760 ( 0.0000, 0.0000, 0.0000) 9 O 3.196617 0.015696 22.735906 ( 0.0000, 0.0000, 0.0000) 10 O 1.232214 1.571192 21.431109 ( 0.0000, 0.0000, 0.0000) 11 O 5.160657 1.571435 21.428253 ( 0.0000, 0.0000, 0.0000) 12 O -0.003969 -0.051392 25.754076 ( 0.0000, 0.0000, 0.0000) 13 O 4.438723 1.520204 24.740081 ( 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 3.197332 3.109754 20.166736 ( 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 -0.004090 3.071611 23.495050 ( 0.0000, 0.0000, 0.0000) 23 O 3.196663 3.113077 22.570010 ( 0.0000, 0.0000, 0.0000) 24 O 1.238460 4.665398 21.417103 ( 0.0000, 0.0000, 0.0000) 25 O 5.155432 4.665879 21.416993 ( 0.0000, 0.0000, 0.0000) 26 O 4.433814 4.695432 24.730187 ( 0.0000, 0.0000, 0.0000) 27 O 1.951788 4.696328 24.727941 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197010 6.221636 20.165416 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002906 6.282519 23.256449 ( 0.0000, 0.0000, 0.0000) 37 O 3.194717 6.216399 22.667400 ( 0.0000, 0.0000, 0.0000) 38 O 1.260716 7.795711 21.376701 ( 0.0000, 0.0000, 0.0000) 39 O 5.132893 7.795091 21.374254 ( 0.0000, 0.0000, 0.0000) 40 O -0.008052 6.267872 25.724313 ( 0.0000, 0.0000, 0.0000) 41 O 4.407934 7.738505 24.607230 ( 0.0000, 0.0000, 0.0000) 42 O 1.981400 7.741061 24.608258 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001169 0.011735 21.390699 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196740 1.524443 21.451714 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194616 -0.017849 24.952903 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004079 1.386882 24.599382 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001129 3.123665 21.469209 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196930 4.696664 21.435022 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000677 6.236393 21.417712 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196804 7.785671 21.467631 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193666 6.179850 25.013198 ( 0.0000, 0.0000, 0.0000) 67 O 3.185340 6.295809 26.682247 ( 0.0000, 0.0000, 0.0000) 68 O 3.195868 -0.105502 26.638306 ( 0.0000, 0.0000, 0.0000) 69 O 1.949455 1.516997 24.735551 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003353 7.724409 24.571527 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.004656 4.802198 24.588775 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.192879 3.129282 24.491180 ( 0.0000, 0.0000, 2.8000) 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 10:14:34 -3.57 +inf -513.194714 3 1 +3.6264 iter: 2 10:15:24 -3.31 -3.01 -514.516346 3 1 +3.7106 iter: 3 10:16:14 -3.36 -2.00 -513.162264 3 1 +3.6836 iter: 4 10:17:04 -4.02 -3.45 -513.171772 3 1 +3.6636 iter: 5 10:17:54 -4.54 -3.88 -513.170018 3 1 +3.6696 iter: 6 10:18:45 -5.05 -3.54 -513.170388 2 1 +3.6829 iter: 7 10:19:35 -5.45 -3.52 -513.169490 2 1 +3.6808 iter: 8 10:20:25 -5.59 -3.65 -513.171162 2 1 +3.6693 iter: 9 10:21:15 -6.01 -4.08 -513.170809 2 1 +3.6696 iter: 10 10:22:05 -6.28 -4.24 -513.170547 2 1 +3.6740 iter: 11 10:22:55 -6.61 -4.06 -513.170778 2 1 +3.6745 iter: 12 10:23:45 -6.66 -4.12 -513.170843 2 1 +3.6703 iter: 13 10:24:35 -6.81 -4.38 -513.170957 2 1 +3.6729 iter: 14 10:25:25 -6.74 -4.42 -513.171237 2 1 +3.6689 iter: 15 10:26:15 -6.81 -4.31 -513.170178 2 1 +3.6733 iter: 16 10:27:05 -6.65 -4.10 -513.171216 2 1 +3.6703 iter: 17 10:27:55 -7.37 -4.53 -513.170888 2 1 +3.6712 iter: 18 10:28:45 -7.63 -4.91 -513.170934 2 1 +3.6709 Converged after 18 iterations. Dipole moment: (-54.012068, -33.629159, -0.245119) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.671132) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001438) 1 O ( 0.000000, 0.000000, 0.026229) 2 O ( 0.000000, 0.000000, -0.011090) 3 O ( 0.000000, 0.000000, -0.011093) 4 O ( 0.000000, 0.000000, -0.020908) 5 O ( 0.000000, 0.000000, 0.000868) 6 O ( 0.000000, 0.000000, -0.001115) 7 O ( 0.000000, 0.000000, -0.001112) 8 O ( 0.000000, 0.000000, -0.005506) 9 O ( 0.000000, 0.000000, -0.010892) 10 O ( 0.000000, 0.000000, 0.001779) 11 O ( 0.000000, 0.000000, 0.001751) 12 O ( 0.000000, 0.000000, 0.015216) 13 O ( 0.000000, 0.000000, 0.038889) 14 O ( 0.000000, 0.000000, 0.000212) 15 O ( 0.000000, 0.000000, 0.022767) 16 O ( 0.000000, 0.000000, -0.010840) 17 O ( 0.000000, 0.000000, -0.010842) 18 O ( 0.000000, 0.000000, -0.007035) 19 O ( 0.000000, 0.000000, -0.000723) 20 O ( 0.000000, 0.000000, -0.001057) 21 O ( 0.000000, 0.000000, -0.001050) 22 O ( 0.000000, 0.000000, 0.009916) 23 O ( 0.000000, 0.000000, 0.047475) 24 O ( 0.000000, 0.000000, -0.000284) 25 O ( 0.000000, 0.000000, -0.000267) 26 O ( 0.000000, 0.000000, 0.056895) 27 O ( 0.000000, 0.000000, 0.057169) 28 O ( 0.000000, 0.000000, -0.002781) 29 O ( 0.000000, 0.000000, 0.024759) 30 O ( 0.000000, 0.000000, -0.011955) 31 O ( 0.000000, 0.000000, -0.011956) 32 O ( 0.000000, 0.000000, -0.011902) 33 O ( 0.000000, 0.000000, 0.001265) 34 O ( 0.000000, 0.000000, -0.000608) 35 O ( 0.000000, 0.000000, -0.000607) 36 O ( 0.000000, 0.000000, 0.086694) 37 O ( 0.000000, 0.000000, -0.010540) 38 O ( 0.000000, 0.000000, -0.000873) 39 O ( 0.000000, 0.000000, -0.000855) 40 O ( 0.000000, 0.000000, 0.087716) 41 O ( 0.000000, 0.000000, 0.001928) 42 O ( 0.000000, 0.000000, 0.001916) 43 O ( 0.000000, 0.000000, 0.140236) 44 O ( 0.000000, 0.000000, 0.141851) 45 O ( 0.000000, 0.000000, 0.136210) 46 Ru ( 0.000000, 0.000000, -0.178456) 47 Ru ( 0.000000, 0.000000, 0.583788) 48 Ru ( 0.000000, 0.000000, -0.066715) 49 Ru ( 0.000000, 0.000000, 0.032348) 50 Ru ( 0.000000, 0.000000, -0.002066) 51 Ru ( 0.000000, 0.000000, -0.205304) 52 Ru ( 0.000000, 0.000000, -0.028037) 53 Ru ( 0.000000, 0.000000, -0.043486) 54 Ru ( 0.000000, 0.000000, -0.154459) 55 Ru ( 0.000000, 0.000000, 0.562868) 56 Ru ( 0.000000, 0.000000, -0.077332) 57 Ru ( 0.000000, 0.000000, 0.044812) 58 Ru ( 0.000000, 0.000000, 0.070127) 59 Ru ( 0.000000, 0.000000, -0.117247) 60 Ru ( 0.000000, 0.000000, -0.176422) 61 Ru ( 0.000000, 0.000000, 0.571077) 62 Ru ( 0.000000, 0.000000, -0.079957) 63 Ru ( 0.000000, 0.000000, 0.030048) 64 Ru ( 0.000000, 0.000000, -0.079017) 65 Ru ( 0.000000, 0.000000, -0.006023) 66 Ru ( 0.000000, 0.000000, -0.025670) 67 O ( 0.000000, 0.000000, -0.029283) 68 O ( 0.000000, 0.000000, -0.022330) 69 O ( 0.000000, 0.000000, 0.038841) 70 Ni ( 0.000000, 0.000000, 0.032965) 71 Ni ( 0.000000, 0.000000, 0.650624) 72 Ni ( 0.000000, 0.000000, 1.255815) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.863070 Potential: -539.083689 External: +0.000000 XC: -383.965564 Entropy (-ST): -1.578262 Local: +23.804379 -------------------------- Free energy: -513.960065 Extrapolated: -513.170934 Dipole-layer corrected work functions: 5.650071, 6.393741 eV Spin contamination: 1.682945 electrons Fermi level: -6.02191 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.21936 0.29270 -5.99729 0.14626 0 338 -6.12157 0.24346 -5.96743 0.12236 0 339 -6.10299 0.23076 -5.94911 0.10855 0 340 -6.06155 0.19928 -5.90249 0.07750 1 337 -6.16959 0.27136 -5.96028 0.11688 1 338 -6.12652 0.24668 -5.94208 0.10347 1 339 -6.10927 0.23517 -5.89183 0.07135 1 340 -6.03161 0.17474 -5.86400 0.05698 No gap Forces in eV/Ang: 0 O 0.00013 0.07746 -0.35972 1 O 0.00015 -0.00512 0.43831 2 O -0.47987 -0.00916 -0.67061 3 O 0.47987 -0.00913 -0.67053 4 O -0.00061 0.00852 -0.00779 5 O 0.00129 0.06086 0.16885 6 O -0.03554 0.01433 -0.07393 7 O 0.03546 0.01450 -0.07419 8 O -0.00720 0.00797 0.04123 9 O 0.00154 0.00539 0.01735 10 O -0.00812 -0.00887 0.00800 11 O 0.00559 -0.00900 0.00766 12 O -0.00618 0.02586 0.01177 13 O -0.00023 -0.00585 0.05039 14 O -0.00002 -0.02424 -0.37895 15 O 0.00028 0.01627 0.37542 16 O -0.47256 0.00661 -0.66827 17 O 0.47272 0.00657 -0.66822 18 O -0.00227 -0.00115 0.00763 19 O -0.00023 -0.02186 0.52483 20 O -0.05078 -0.00927 -0.05114 21 O 0.05045 -0.00945 -0.05257 22 O -0.00035 0.00177 -0.00298 23 O -0.00502 0.00150 0.00300 24 O -0.00114 -0.00664 0.00873 25 O 0.00033 -0.00737 0.00913 26 O -0.00878 -0.00382 0.03436 27 O 0.00339 -0.00724 0.02070 28 O -0.00002 -0.03353 -0.34749 29 O 0.00037 -0.01139 0.42815 30 O -0.46625 0.00185 -0.67241 31 O 0.46626 0.00184 -0.67240 32 O -0.00104 -0.00290 -0.00697 33 O 0.00053 0.07645 0.32863 34 O -0.01315 0.00772 -0.05436 35 O 0.01289 0.00787 -0.05511 36 O 0.00120 -0.01035 0.00507 37 O 0.00100 -0.00835 0.00400 38 O 0.00461 -0.00619 -0.02156 39 O -0.00562 -0.00786 -0.02364 40 O 0.00145 -0.00628 0.01518 41 O 0.00123 -0.01414 0.01182 42 O -0.00371 -0.01893 0.00706 43 O 0.00008 0.00428 1.50814 44 O 0.00008 -0.00701 1.50884 45 O 0.00006 -0.00281 1.50938 46 Ru 0.00007 0.00894 1.65962 47 Ru -0.00014 0.01509 -2.45678 48 Ru -0.00035 -0.02023 0.29485 49 Ru -0.00037 0.15391 -0.27282 50 Ru -0.00178 -0.00542 0.01565 51 Ru -0.00081 0.00197 0.01711 52 Ru -0.00201 0.00847 0.00690 53 Ru -0.00351 -0.03330 -0.02571 54 Ru 0.00003 -0.00166 1.67415 55 Ru -0.00045 -0.00203 -2.43119 56 Ru -0.00065 -0.02599 0.42060 57 Ru 0.00031 -0.07992 -0.30899 58 Ru -0.00090 -0.00312 0.00792 59 Ru -0.00170 -0.00859 0.01504 60 Ru -0.00001 -0.00853 1.64516 61 Ru -0.00022 -0.01240 -2.44871 62 Ru -0.00094 0.07823 0.30218 63 Ru -0.00021 -0.10289 -0.45160 64 Ru -0.00073 -0.01344 0.02116 65 Ru -0.00059 -0.00580 0.00355 66 Ru -0.00641 -0.00797 0.02545 67 O 0.00614 -0.00767 0.03069 68 O -0.00408 -0.01660 -0.00751 69 O -0.00218 0.00006 0.03416 70 Ni -0.00482 -0.00907 0.01553 71 Ni -0.00231 0.00428 0.01437 72 Ni 0.00561 0.00219 -0.00981 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197143 0.015867 20.159168 ( 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 -0.007466 -0.059463 23.316901 ( 0.0000, 0.0000, 0.0000) 9 O 3.196855 0.014685 22.735305 ( 0.0000, 0.0000, 0.0000) 10 O 1.231931 1.571341 21.431088 ( 0.0000, 0.0000, 0.0000) 11 O 5.160736 1.571776 21.428107 ( 0.0000, 0.0000, 0.0000) 12 O -0.004836 -0.052083 25.752794 ( 0.0000, 0.0000, 0.0000) 13 O 4.437939 1.516474 24.746114 ( 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 3.197133 3.110277 20.167883 ( 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 -0.004235 3.071791 23.497242 ( 0.0000, 0.0000, 0.0000) 23 O 3.196221 3.113984 22.575091 ( 0.0000, 0.0000, 0.0000) 24 O 1.238633 4.664493 21.418306 ( 0.0000, 0.0000, 0.0000) 25 O 5.155293 4.664993 21.418135 ( 0.0000, 0.0000, 0.0000) 26 O 4.433084 4.697131 24.736347 ( 0.0000, 0.0000, 0.0000) 27 O 1.951739 4.697477 24.733235 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196912 6.219490 20.165053 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002568 6.281392 23.256984 ( 0.0000, 0.0000, 0.0000) 37 O 3.194501 6.216855 22.666042 ( 0.0000, 0.0000, 0.0000) 38 O 1.261205 7.795658 21.375722 ( 0.0000, 0.0000, 0.0000) 39 O 5.132213 7.794820 21.372831 ( 0.0000, 0.0000, 0.0000) 40 O -0.008459 6.269696 25.727346 ( 0.0000, 0.0000, 0.0000) 41 O 4.407079 7.736884 24.607842 ( 0.0000, 0.0000, 0.0000) 42 O 1.982111 7.739081 24.608613 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001310 0.011030 21.390302 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196657 1.525456 21.453366 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194804 -0.019751 24.957366 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003665 1.385069 24.597625 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001155 3.123517 21.469780 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196902 4.696564 21.436967 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000719 6.236209 21.417663 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196705 7.786065 21.467319 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193324 6.180489 25.020769 ( 0.0000, 0.0000, 0.0000) 67 O 3.186274 6.298775 26.689531 ( 0.0000, 0.0000, 0.0000) 68 O 3.195470 -0.105823 26.642515 ( 0.0000, 0.0000, 0.0000) 69 O 1.950522 1.513565 24.739175 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003496 7.722761 24.571800 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.004773 4.802244 24.592699 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193150 3.128403 24.496228 ( 0.0000, 0.0000, 2.8000) 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 10:30:39 -2.84 +inf -513.318124 3 1 +3.7774 iter: 2 10:31:29 -2.25 -2.47 -530.172977 3 1 +2.1904 iter: 3 10:32:20 -2.36 -1.52 -513.239750 4 1 +2.6359 iter: 4 10:33:10 -2.97 -2.49 -513.155662 3 1 +3.3537 iter: 5 10:34:00 -3.33 -3.10 -513.166843 3 1 +3.5427 iter: 6 10:34:51 -3.72 -3.45 -513.171337 2 1 +3.6446 iter: 7 10:35:41 -4.26 -3.28 -513.172451 2 1 +3.6635 iter: 8 10:36:31 -4.73 -3.51 -513.178008 2 1 +3.6396 iter: 9 10:37:21 -5.28 -3.40 -513.172524 2 1 +3.6566 iter: 10 10:38:12 -5.73 -3.84 -513.172881 2 1 +3.6636 iter: 11 10:39:02 -5.78 -3.89 -513.171491 3 1 +3.6645 iter: 12 10:39:52 -5.76 -3.96 -513.171307 2 1 +3.6723 iter: 13 10:40:43 -5.92 -3.91 -513.171930 2 1 +3.6680 iter: 14 10:41:33 -6.34 -4.25 -513.172070 2 1 +3.6703 iter: 15 10:42:23 -6.93 -4.36 -513.172010 2 1 +3.6698 iter: 16 10:43:13 -6.95 -4.34 -513.171488 2 1 +3.6737 iter: 17 10:44:04 -6.95 -4.21 -513.172214 2 1 +3.6721 iter: 18 10:44:54 -7.25 -4.46 -513.171733 2 1 +3.6738 iter: 19 10:45:44 -7.60 -4.55 -513.172046 2 1 +3.6737 Converged after 19 iterations. Dipole moment: (-53.889242, -33.088396, -0.244050) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.670208) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001402) 1 O ( 0.000000, 0.000000, 0.026226) 2 O ( 0.000000, 0.000000, -0.010883) 3 O ( 0.000000, 0.000000, -0.010886) 4 O ( 0.000000, 0.000000, -0.020907) 5 O ( 0.000000, 0.000000, 0.000836) 6 O ( 0.000000, 0.000000, -0.001109) 7 O ( 0.000000, 0.000000, -0.001105) 8 O ( 0.000000, 0.000000, -0.005312) 9 O ( 0.000000, 0.000000, -0.010879) 10 O ( 0.000000, 0.000000, 0.001806) 11 O ( 0.000000, 0.000000, 0.001779) 12 O ( 0.000000, 0.000000, 0.016182) 13 O ( 0.000000, 0.000000, 0.038778) 14 O ( 0.000000, 0.000000, 0.000224) 15 O ( 0.000000, 0.000000, 0.022744) 16 O ( 0.000000, 0.000000, -0.010631) 17 O ( 0.000000, 0.000000, -0.010632) 18 O ( 0.000000, 0.000000, -0.007006) 19 O ( 0.000000, 0.000000, -0.000711) 20 O ( 0.000000, 0.000000, -0.001034) 21 O ( 0.000000, 0.000000, -0.001027) 22 O ( 0.000000, 0.000000, 0.009938) 23 O ( 0.000000, 0.000000, 0.047661) 24 O ( 0.000000, 0.000000, -0.000233) 25 O ( 0.000000, 0.000000, -0.000226) 26 O ( 0.000000, 0.000000, 0.056766) 27 O ( 0.000000, 0.000000, 0.057023) 28 O ( 0.000000, 0.000000, -0.002721) 29 O ( 0.000000, 0.000000, 0.024781) 30 O ( 0.000000, 0.000000, -0.011718) 31 O ( 0.000000, 0.000000, -0.011719) 32 O ( 0.000000, 0.000000, -0.011958) 33 O ( 0.000000, 0.000000, 0.001280) 34 O ( 0.000000, 0.000000, -0.000601) 35 O ( 0.000000, 0.000000, -0.000601) 36 O ( 0.000000, 0.000000, 0.086600) 37 O ( 0.000000, 0.000000, -0.010908) 38 O ( 0.000000, 0.000000, -0.000871) 39 O ( 0.000000, 0.000000, -0.000872) 40 O ( 0.000000, 0.000000, 0.085161) 41 O ( 0.000000, 0.000000, 0.001882) 42 O ( 0.000000, 0.000000, 0.001877) 43 O ( 0.000000, 0.000000, 0.138734) 44 O ( 0.000000, 0.000000, 0.140375) 45 O ( 0.000000, 0.000000, 0.134743) 46 Ru ( 0.000000, 0.000000, -0.175719) 47 Ru ( 0.000000, 0.000000, 0.578616) 48 Ru ( 0.000000, 0.000000, -0.066302) 49 Ru ( 0.000000, 0.000000, 0.032098) 50 Ru ( 0.000000, 0.000000, -0.002314) 51 Ru ( 0.000000, 0.000000, -0.204723) 52 Ru ( 0.000000, 0.000000, -0.028043) 53 Ru ( 0.000000, 0.000000, -0.041971) 54 Ru ( 0.000000, 0.000000, -0.152382) 55 Ru ( 0.000000, 0.000000, 0.557814) 56 Ru ( 0.000000, 0.000000, -0.076472) 57 Ru ( 0.000000, 0.000000, 0.044567) 58 Ru ( 0.000000, 0.000000, 0.070870) 59 Ru ( 0.000000, 0.000000, -0.118763) 60 Ru ( 0.000000, 0.000000, -0.173704) 61 Ru ( 0.000000, 0.000000, 0.566281) 62 Ru ( 0.000000, 0.000000, -0.079259) 63 Ru ( 0.000000, 0.000000, 0.029811) 64 Ru ( 0.000000, 0.000000, -0.078629) 65 Ru ( 0.000000, 0.000000, -0.004124) 66 Ru ( 0.000000, 0.000000, -0.025077) 67 O ( 0.000000, 0.000000, -0.028637) 68 O ( 0.000000, 0.000000, -0.022129) 69 O ( 0.000000, 0.000000, 0.038616) 70 Ni ( 0.000000, 0.000000, 0.032136) 71 Ni ( 0.000000, 0.000000, 0.650690) 72 Ni ( 0.000000, 0.000000, 1.258543) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.469717 Potential: -538.772956 External: +0.000000 XC: -383.879926 Entropy (-ST): -1.578831 Local: +23.800534 -------------------------- Free energy: -513.961462 Extrapolated: -513.172046 Dipole-layer corrected work functions: 5.650040, 6.390466 eV Spin contamination: 1.668585 electrons Fermi level: -6.02025 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.21921 0.29323 -5.99519 0.14589 0 338 -6.12032 0.24373 -5.96648 0.12291 0 339 -6.10211 0.23131 -5.94805 0.10898 0 340 -6.06050 0.19976 -5.90081 0.07749 1 337 -6.16787 0.27133 -5.95824 0.11659 1 338 -6.12483 0.24665 -5.93983 0.10304 1 339 -6.10728 0.23493 -5.89093 0.07177 1 340 -6.03001 0.17479 -5.86122 0.05645 No gap Forces in eV/Ang: 0 O 0.00013 0.07764 -0.35884 1 O 0.00019 -0.00614 0.43815 2 O -0.47973 -0.00906 -0.66997 3 O 0.47975 -0.00902 -0.66987 4 O -0.00019 -0.00711 -0.00526 5 O 0.00133 0.06370 0.16272 6 O -0.03557 0.01657 -0.07532 7 O 0.03543 0.01667 -0.07582 8 O -0.00061 0.06172 0.02153 9 O 0.00102 0.01047 0.02630 10 O -0.00810 -0.01567 0.02170 11 O 0.00483 -0.01697 0.02052 12 O -0.00041 0.00974 0.02589 13 O 0.01286 0.01274 0.01747 14 O -0.00008 -0.02418 -0.37834 15 O 0.00038 0.01632 0.37542 16 O -0.47248 0.00650 -0.66755 17 O 0.47268 0.00644 -0.66747 18 O -0.00165 -0.00520 0.00592 19 O -0.00011 -0.02077 0.52799 20 O -0.05044 -0.01091 -0.05278 21 O 0.04996 -0.01103 -0.05464 22 O -0.00260 -0.00670 -0.00591 23 O -0.00051 -0.01363 -0.01027 24 O -0.00338 0.00046 0.00379 25 O 0.00068 -0.00039 0.00351 26 O -0.00856 -0.00303 0.04266 27 O 0.00852 -0.00852 0.02783 28 O -0.00003 -0.03362 -0.34625 29 O 0.00041 -0.01063 0.42748 30 O -0.46630 0.00183 -0.67164 31 O 0.46631 0.00182 -0.67164 32 O -0.00070 0.02147 0.00299 33 O 0.00072 0.07213 0.33071 34 O -0.01548 0.00827 -0.05114 35 O 0.01519 0.00846 -0.05193 36 O -0.00157 -0.01072 0.00496 37 O 0.00462 -0.01260 0.01600 38 O -0.00829 -0.01125 -0.02222 39 O 0.00923 -0.01322 -0.02332 40 O 0.00555 -0.01257 0.00310 41 O 0.00848 -0.00225 0.02037 42 O -0.01248 -0.00894 0.01708 43 O 0.00010 0.00462 1.50811 44 O 0.00008 -0.00719 1.50899 45 O 0.00007 -0.00330 1.50904 46 Ru 0.00008 0.00878 1.66240 47 Ru -0.00018 0.01465 -2.45682 48 Ru -0.00050 -0.01150 0.29923 49 Ru -0.00026 0.15362 -0.27110 50 Ru -0.00198 -0.00390 0.02156 51 Ru -0.00165 0.00171 0.02022 52 Ru -0.00289 0.00464 -0.00434 53 Ru -0.01017 -0.03249 -0.00677 54 Ru 0.00002 -0.00153 1.67696 55 Ru -0.00052 -0.00108 -2.43139 56 Ru -0.00098 -0.02570 0.43236 57 Ru 0.00060 -0.07930 -0.30848 58 Ru -0.00085 -0.00380 0.00488 59 Ru -0.00241 -0.00957 0.01319 60 Ru -0.00001 -0.00840 1.64788 61 Ru -0.00027 -0.01280 -2.44950 62 Ru -0.00104 0.07131 0.30242 63 Ru -0.00018 -0.10330 -0.45451 64 Ru -0.00051 -0.01832 0.03002 65 Ru 0.00027 -0.01085 0.00196 66 Ru -0.00644 -0.01633 0.02977 67 O -0.00061 -0.01062 0.03559 68 O -0.00386 -0.02919 0.00192 69 O -0.01552 0.00701 0.02772 70 Ni -0.00601 -0.01644 0.02049 71 Ni -0.00567 0.02242 0.01165 72 Ni 0.00435 0.00413 -0.01644 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197085 0.018211 20.159296 ( 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 -0.008437 -0.063168 23.316538 ( 0.0000, 0.0000, 0.0000) 9 O 3.197079 0.014056 22.735261 ( 0.0000, 0.0000, 0.0000) 10 O 1.231499 1.571353 21.431665 ( 0.0000, 0.0000, 0.0000) 11 O 5.160923 1.571930 21.428501 ( 0.0000, 0.0000, 0.0000) 12 O -0.005486 -0.054445 25.751316 ( 0.0000, 0.0000, 0.0000) 13 O 4.437666 1.512778 24.751645 ( 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 3.196955 3.110725 20.168829 ( 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 -0.004441 3.071736 23.499720 ( 0.0000, 0.0000, 0.0000) 23 O 3.195887 3.114596 22.578695 ( 0.0000, 0.0000, 0.0000) 24 O 1.238702 4.663976 21.419443 ( 0.0000, 0.0000, 0.0000) 25 O 5.155223 4.664500 21.419206 ( 0.0000, 0.0000, 0.0000) 26 O 4.432455 4.698808 24.743650 ( 0.0000, 0.0000, 0.0000) 27 O 1.951717 4.698619 24.739602 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196823 6.218318 20.164800 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002306 6.280646 23.257454 ( 0.0000, 0.0000, 0.0000) 37 O 3.194388 6.217118 22.665396 ( 0.0000, 0.0000, 0.0000) 38 O 1.261502 7.795534 21.374190 ( 0.0000, 0.0000, 0.0000) 39 O 5.131788 7.794452 21.370872 ( 0.0000, 0.0000, 0.0000) 40 O -0.008775 6.271868 25.730230 ( 0.0000, 0.0000, 0.0000) 41 O 4.406384 7.735582 24.609053 ( 0.0000, 0.0000, 0.0000) 42 O 1.982653 7.737330 24.609633 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001468 0.010326 21.389852 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196552 1.526283 21.454911 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194940 -0.021760 24.962360 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003512 1.382091 24.595697 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001189 3.123490 21.470733 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196847 4.696680 21.438587 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000751 6.235962 21.417843 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196635 7.786342 21.467270 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192944 6.180920 25.029048 ( 0.0000, 0.0000, 0.0000) 67 O 3.187045 6.302412 26.697634 ( 0.0000, 0.0000, 0.0000) 68 O 3.195015 -0.107241 26.647604 ( 0.0000, 0.0000, 0.0000) 69 O 1.951006 1.509895 24.742834 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003703 7.720946 24.571964 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.005010 4.803393 24.596813 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193414 3.127567 24.498717 ( 0.0000, 0.0000, 2.8000) 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 10:47:38 -2.81 +inf -513.285106 3 1 +3.7535 iter: 2 10:48:28 -2.35 -2.52 -526.686920 3 1 +2.2333 iter: 3 10:49:18 -2.45 -1.57 -513.239084 4 1 +2.7494 iter: 4 10:50:08 -2.99 -2.52 -513.158003 3 1 +3.4062 iter: 5 10:50:58 -3.37 -3.10 -513.169450 3 1 +3.5597 iter: 6 10:51:48 -3.77 -3.46 -513.171620 2 1 +3.6546 iter: 7 10:52:38 -4.31 -3.33 -513.173131 2 1 +3.6716 iter: 8 10:53:29 -4.82 -3.57 -513.176217 2 1 +3.6567 iter: 9 10:54:19 -5.41 -3.59 -513.173038 2 1 +3.6679 iter: 10 10:55:09 -5.80 -3.91 -513.173735 2 1 +3.6744 iter: 11 10:55:59 -5.82 -3.95 -513.173187 3 1 +3.6672 iter: 12 10:56:49 -5.74 -3.96 -513.172596 2 1 +3.6758 iter: 13 10:57:39 -6.17 -4.32 -513.172584 2 1 +3.6792 iter: 14 10:58:29 -6.63 -4.30 -513.173536 2 1 +3.6764 iter: 15 10:59:19 -7.07 -4.15 -513.172982 2 1 +3.6786 iter: 16 11:00:09 -7.53 -4.46 -513.173212 2 1 +3.6783 Converged after 16 iterations. Dipole moment: (-53.765704, -32.412115, -0.243785) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.673660) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001334) 1 O ( 0.000000, 0.000000, 0.026203) 2 O ( 0.000000, 0.000000, -0.010706) 3 O ( 0.000000, 0.000000, -0.010710) 4 O ( 0.000000, 0.000000, -0.020957) 5 O ( 0.000000, 0.000000, 0.000801) 6 O ( 0.000000, 0.000000, -0.001102) 7 O ( 0.000000, 0.000000, -0.001097) 8 O ( 0.000000, 0.000000, -0.005208) 9 O ( 0.000000, 0.000000, -0.010848) 10 O ( 0.000000, 0.000000, 0.001836) 11 O ( 0.000000, 0.000000, 0.001808) 12 O ( 0.000000, 0.000000, 0.016775) 13 O ( 0.000000, 0.000000, 0.038743) 14 O ( 0.000000, 0.000000, 0.000280) 15 O ( 0.000000, 0.000000, 0.022695) 16 O ( 0.000000, 0.000000, -0.010449) 17 O ( 0.000000, 0.000000, -0.010450) 18 O ( 0.000000, 0.000000, -0.006994) 19 O ( 0.000000, 0.000000, -0.000736) 20 O ( 0.000000, 0.000000, -0.001017) 21 O ( 0.000000, 0.000000, -0.001009) 22 O ( 0.000000, 0.000000, 0.010026) 23 O ( 0.000000, 0.000000, 0.047866) 24 O ( 0.000000, 0.000000, -0.000214) 25 O ( 0.000000, 0.000000, -0.000219) 26 O ( 0.000000, 0.000000, 0.056916) 27 O ( 0.000000, 0.000000, 0.057145) 28 O ( 0.000000, 0.000000, -0.002646) 29 O ( 0.000000, 0.000000, 0.024770) 30 O ( 0.000000, 0.000000, -0.011517) 31 O ( 0.000000, 0.000000, -0.011519) 32 O ( 0.000000, 0.000000, -0.012044) 33 O ( 0.000000, 0.000000, 0.001258) 34 O ( 0.000000, 0.000000, -0.000590) 35 O ( 0.000000, 0.000000, -0.000591) 36 O ( 0.000000, 0.000000, 0.086750) 37 O ( 0.000000, 0.000000, -0.011196) 38 O ( 0.000000, 0.000000, -0.000872) 39 O ( 0.000000, 0.000000, -0.000889) 40 O ( 0.000000, 0.000000, 0.082730) 41 O ( 0.000000, 0.000000, 0.001853) 42 O ( 0.000000, 0.000000, 0.001854) 43 O ( 0.000000, 0.000000, 0.138019) 44 O ( 0.000000, 0.000000, 0.139680) 45 O ( 0.000000, 0.000000, 0.134048) 46 Ru ( 0.000000, 0.000000, -0.173431) 47 Ru ( 0.000000, 0.000000, 0.575929) 48 Ru ( 0.000000, 0.000000, -0.066053) 49 Ru ( 0.000000, 0.000000, 0.031834) 50 Ru ( 0.000000, 0.000000, -0.002386) 51 Ru ( 0.000000, 0.000000, -0.204593) 52 Ru ( 0.000000, 0.000000, -0.028262) 53 Ru ( 0.000000, 0.000000, -0.041629) 54 Ru ( 0.000000, 0.000000, -0.150579) 55 Ru ( 0.000000, 0.000000, 0.555210) 56 Ru ( 0.000000, 0.000000, -0.075898) 57 Ru ( 0.000000, 0.000000, 0.044267) 58 Ru ( 0.000000, 0.000000, 0.071946) 59 Ru ( 0.000000, 0.000000, -0.120439) 60 Ru ( 0.000000, 0.000000, -0.171406) 61 Ru ( 0.000000, 0.000000, 0.563996) 62 Ru ( 0.000000, 0.000000, -0.078785) 63 Ru ( 0.000000, 0.000000, 0.029457) 64 Ru ( 0.000000, 0.000000, -0.078081) 65 Ru ( 0.000000, 0.000000, -0.002155) 66 Ru ( 0.000000, 0.000000, -0.024864) 67 O ( 0.000000, 0.000000, -0.028193) 68 O ( 0.000000, 0.000000, -0.022182) 69 O ( 0.000000, 0.000000, 0.038515) 70 Ni ( 0.000000, 0.000000, 0.031253) 71 Ni ( 0.000000, 0.000000, 0.650990) 72 Ni ( 0.000000, 0.000000, 1.262603) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.367339 Potential: -538.731903 External: +0.000000 XC: -383.819567 Entropy (-ST): -1.578581 Local: +23.800210 -------------------------- Free energy: -513.962503 Extrapolated: -513.173212 Dipole-layer corrected work functions: 5.649140, 6.388763 eV Spin contamination: 1.660039 electrons Fermi level: -6.01895 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.22022 0.29404 -5.99329 0.14540 0 338 -6.11924 0.24387 -5.96563 0.12326 0 339 -6.10198 0.23214 -5.94710 0.10924 0 340 -6.05930 0.19984 -5.89963 0.07756 1 337 -6.16676 0.27143 -5.95626 0.11607 1 338 -6.12330 0.24650 -5.93808 0.10272 1 339 -6.10540 0.23453 -5.89086 0.07246 1 340 -6.02985 0.17574 -5.85859 0.05582 No gap Forces in eV/Ang: 0 O 0.00012 0.07771 -0.35927 1 O 0.00023 -0.00690 0.43814 2 O -0.47923 -0.00902 -0.66857 3 O 0.47928 -0.00897 -0.66846 4 O 0.00009 -0.01135 -0.00291 5 O 0.00135 0.06698 0.15580 6 O -0.03488 0.01840 -0.07667 7 O 0.03471 0.01839 -0.07743 8 O 0.00126 0.08039 0.00167 9 O 0.00097 0.00906 0.01921 10 O -0.00603 -0.01631 0.03226 11 O 0.00243 -0.01672 0.03065 12 O 0.00341 0.00294 0.03296 13 O 0.01310 0.03187 -0.02819 14 O -0.00012 -0.02398 -0.37917 15 O 0.00046 0.01636 0.37588 16 O -0.47195 0.00640 -0.66610 17 O 0.47218 0.00632 -0.66599 18 O -0.00185 -0.00710 0.01050 19 O -0.00005 -0.01953 0.53272 20 O -0.05000 -0.01208 -0.05343 21 O 0.04940 -0.01209 -0.05571 22 O -0.00671 -0.01113 -0.00682 23 O 0.00600 -0.02319 -0.02478 24 O -0.00339 -0.00029 0.00437 25 O -0.00069 -0.00119 0.00350 26 O -0.00445 -0.00187 0.05930 27 O 0.01388 -0.00515 0.05819 28 O -0.00004 -0.03378 -0.34668 29 O 0.00042 -0.01008 0.42688 30 O -0.46594 0.00184 -0.67025 31 O 0.46596 0.00183 -0.67024 32 O -0.00069 0.02824 0.00737 33 O 0.00110 0.06706 0.33301 34 O -0.01730 0.00899 -0.04838 35 O 0.01696 0.00920 -0.04923 36 O -0.00363 -0.01744 0.00872 37 O 0.00646 -0.01623 0.00403 38 O -0.01343 -0.01300 -0.02126 39 O 0.01476 -0.01536 -0.02251 40 O 0.00647 -0.01070 0.00242 41 O 0.00997 -0.00235 0.02504 42 O -0.01855 -0.00994 0.02233 43 O 0.00012 0.00490 1.51027 44 O 0.00007 -0.00743 1.51136 45 O 0.00007 -0.00371 1.51127 46 Ru 0.00008 0.00870 1.66238 47 Ru -0.00022 0.01425 -2.45349 48 Ru -0.00060 -0.00511 0.30545 49 Ru -0.00022 0.15397 -0.26723 50 Ru -0.00128 0.00193 0.01956 51 Ru -0.00217 -0.01066 0.01542 52 Ru -0.00394 0.00744 -0.00961 53 Ru -0.01138 -0.00668 0.02526 54 Ru 0.00002 -0.00154 1.67715 55 Ru -0.00059 -0.00044 -2.42806 56 Ru -0.00121 -0.02526 0.44382 57 Ru 0.00078 -0.07915 -0.30503 58 Ru -0.00174 -0.00590 0.00401 59 Ru -0.00235 -0.00552 0.00974 60 Ru -0.00001 -0.00825 1.64775 61 Ru -0.00031 -0.01297 -2.44669 62 Ru -0.00114 0.06714 0.30679 63 Ru -0.00016 -0.10415 -0.45500 64 Ru -0.00050 -0.01955 0.02979 65 Ru 0.00097 -0.01093 0.00938 66 Ru -0.00493 -0.01543 0.02390 67 O -0.01232 -0.01213 0.01599 68 O -0.00961 -0.03313 -0.02087 69 O -0.01794 0.01689 0.01258 70 Ni -0.00617 -0.01474 0.01844 71 Ni -0.00652 0.02383 0.00769 72 Ni 0.00206 0.00534 -0.00240 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197041 0.019656 20.159270 ( 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 -0.009150 -0.064608 23.316701 ( 0.0000, 0.0000, 0.0000) 9 O 3.197270 0.013906 22.735950 ( 0.0000, 0.0000, 0.0000) 10 O 1.230943 1.570969 21.432752 ( 0.0000, 0.0000, 0.0000) 11 O 5.161219 1.571643 21.429443 ( 0.0000, 0.0000, 0.0000) 12 O -0.005909 -0.056239 25.750825 ( 0.0000, 0.0000, 0.0000) 13 O 4.437524 1.510761 24.755340 ( 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 3.196762 3.110877 20.169453 ( 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 -0.004735 3.071718 23.501126 ( 0.0000, 0.0000, 0.0000) 23 O 3.195751 3.114577 22.580195 ( 0.0000, 0.0000, 0.0000) 24 O 1.238705 4.663574 21.420434 ( 0.0000, 0.0000, 0.0000) 25 O 5.155136 4.664087 21.420151 ( 0.0000, 0.0000, 0.0000) 26 O 4.431985 4.699864 24.750372 ( 0.0000, 0.0000, 0.0000) 27 O 1.951911 4.699226 24.745539 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196740 6.218056 20.164685 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002184 6.279990 23.258094 ( 0.0000, 0.0000, 0.0000) 37 O 3.194430 6.216888 22.665307 ( 0.0000, 0.0000, 0.0000) 38 O 1.261663 7.795214 21.372315 ( 0.0000, 0.0000, 0.0000) 39 O 5.131548 7.793914 21.368661 ( 0.0000, 0.0000, 0.0000) 40 O -0.008874 6.273304 25.732488 ( 0.0000, 0.0000, 0.0000) 41 O 4.405976 7.734477 24.610638 ( 0.0000, 0.0000, 0.0000) 42 O 1.982717 7.735747 24.610953 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001612 0.009647 21.389913 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196431 1.526396 21.455941 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194899 -0.023047 24.965651 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003620 1.379918 24.594762 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001258 3.123345 21.471694 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196755 4.696826 21.439520 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000792 6.235479 21.418459 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196600 7.786359 21.467741 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192536 6.181022 25.035378 ( 0.0000, 0.0000, 0.0000) 67 O 3.187357 6.304734 26.703831 ( 0.0000, 0.0000, 0.0000) 68 O 3.194475 -0.109208 26.650777 ( 0.0000, 0.0000, 0.0000) 69 O 1.951139 1.507695 24.745978 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004020 7.719507 24.572443 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.005297 4.804532 24.599996 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193691 3.127170 24.499295 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:02:03 -2.93 +inf -514.239512 3 1 +3.7671 iter: 2 11:02:53 -1.39 -2.05 -627.835401 36 1 +1.3107 iter: 3 11:03:43 -1.64 -1.18 -514.210559 36 1 +2.0473 iter: 4 11:04:34 -2.33 -2.09 -513.277670 4 1 +3.2328 iter: 5 11:05:24 -2.96 -2.63 -513.339223 4 1 +3.3476 iter: 6 11:06:14 -3.35 -2.54 -513.260273 2 1 +3.5074 iter: 7 11:07:04 -3.26 -2.72 -513.191199 3 1 +3.6599 iter: 8 11:07:55 -3.95 -2.80 -513.180733 3 1 +3.6882 iter: 9 11:08:45 -4.40 -3.17 -513.183009 2 1 +3.7031 iter: 10 11:09:35 -4.77 -3.14 -513.183707 2 1 +3.7076 iter: 11 11:10:25 -5.18 -3.14 -513.185142 2 1 +3.7164 iter: 12 11:11:15 -5.37 -3.11 -513.182227 2 1 +3.7076 iter: 13 11:12:05 -5.74 -3.22 -513.183998 2 1 +3.7103 iter: 14 11:12:56 -5.58 -3.10 -513.181892 2 1 +3.7142 iter: 15 11:13:46 -4.68 -3.20 -513.179034 2 1 +3.7324 iter: 16 11:14:36 -4.72 -3.19 -513.182639 3 1 +3.7034 iter: 17 11:15:26 -4.82 -3.42 -513.184564 3 1 +3.6661 iter: 18 11:16:16 -5.09 -3.29 -513.181201 2 1 +3.6732 iter: 19 11:17:07 -5.35 -3.41 -513.176694 3 1 +3.6698 iter: 20 11:17:57 -5.50 -3.62 -513.175954 2 1 +3.6701 iter: 21 11:18:47 -5.97 -3.77 -513.174833 2 1 +3.6727 iter: 22 11:19:38 -6.38 -3.91 -513.175647 2 1 +3.6738 iter: 23 11:20:28 -6.17 -3.82 -513.173541 2 1 +3.6824 iter: 24 11:21:18 -6.56 -4.16 -513.174253 2 1 +3.6806 iter: 25 11:22:08 -6.48 -4.23 -513.173416 2 1 +3.6863 iter: 26 11:22:58 -6.74 -4.19 -513.173797 2 1 +3.6876 iter: 27 11:23:48 -7.08 -4.47 -513.173922 2 1 +3.6869 iter: 28 11:24:39 -7.32 -4.68 -513.174224 2 1 +3.6868 iter: 29 11:25:29 -7.91 -4.58 -513.173978 2 1 +3.6870 Converged after 29 iterations. Dipole moment: (-53.654091, -31.958163, -0.242959) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.683465) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001355) 1 O ( 0.000000, 0.000000, 0.026140) 2 O ( 0.000000, 0.000000, -0.010866) 3 O ( 0.000000, 0.000000, -0.010870) 4 O ( 0.000000, 0.000000, -0.021185) 5 O ( 0.000000, 0.000000, 0.000844) 6 O ( 0.000000, 0.000000, -0.001091) 7 O ( 0.000000, 0.000000, -0.001086) 8 O ( 0.000000, 0.000000, -0.005238) 9 O ( 0.000000, 0.000000, -0.010767) 10 O ( 0.000000, 0.000000, 0.001834) 11 O ( 0.000000, 0.000000, 0.001804) 12 O ( 0.000000, 0.000000, 0.017281) 13 O ( 0.000000, 0.000000, 0.038811) 14 O ( 0.000000, 0.000000, 0.000293) 15 O ( 0.000000, 0.000000, 0.022576) 16 O ( 0.000000, 0.000000, -0.010601) 17 O ( 0.000000, 0.000000, -0.010602) 18 O ( 0.000000, 0.000000, -0.007039) 19 O ( 0.000000, 0.000000, -0.000714) 20 O ( 0.000000, 0.000000, -0.001006) 21 O ( 0.000000, 0.000000, -0.000998) 22 O ( 0.000000, 0.000000, 0.010100) 23 O ( 0.000000, 0.000000, 0.048060) 24 O ( 0.000000, 0.000000, -0.000249) 25 O ( 0.000000, 0.000000, -0.000265) 26 O ( 0.000000, 0.000000, 0.057080) 27 O ( 0.000000, 0.000000, 0.057236) 28 O ( 0.000000, 0.000000, -0.002689) 29 O ( 0.000000, 0.000000, 0.024698) 30 O ( 0.000000, 0.000000, -0.011672) 31 O ( 0.000000, 0.000000, -0.011674) 32 O ( 0.000000, 0.000000, -0.012178) 33 O ( 0.000000, 0.000000, 0.001192) 34 O ( 0.000000, 0.000000, -0.000583) 35 O ( 0.000000, 0.000000, -0.000586) 36 O ( 0.000000, 0.000000, 0.087049) 37 O ( 0.000000, 0.000000, -0.011414) 38 O ( 0.000000, 0.000000, -0.000896) 39 O ( 0.000000, 0.000000, -0.000928) 40 O ( 0.000000, 0.000000, 0.081645) 41 O ( 0.000000, 0.000000, 0.001874) 42 O ( 0.000000, 0.000000, 0.001882) 43 O ( 0.000000, 0.000000, 0.139522) 44 O ( 0.000000, 0.000000, 0.141104) 45 O ( 0.000000, 0.000000, 0.135483) 46 Ru ( 0.000000, 0.000000, -0.174237) 47 Ru ( 0.000000, 0.000000, 0.579653) 48 Ru ( 0.000000, 0.000000, -0.067095) 49 Ru ( 0.000000, 0.000000, 0.032115) 50 Ru ( 0.000000, 0.000000, -0.002380) 51 Ru ( 0.000000, 0.000000, -0.204829) 52 Ru ( 0.000000, 0.000000, -0.028132) 53 Ru ( 0.000000, 0.000000, -0.041608) 54 Ru ( 0.000000, 0.000000, -0.151202) 55 Ru ( 0.000000, 0.000000, 0.558696) 56 Ru ( 0.000000, 0.000000, -0.076695) 57 Ru ( 0.000000, 0.000000, 0.044303) 58 Ru ( 0.000000, 0.000000, 0.072677) 59 Ru ( 0.000000, 0.000000, -0.121186) 60 Ru ( 0.000000, 0.000000, -0.172174) 61 Ru ( 0.000000, 0.000000, 0.568763) 62 Ru ( 0.000000, 0.000000, -0.079636) 63 Ru ( 0.000000, 0.000000, 0.029434) 64 Ru ( 0.000000, 0.000000, -0.077498) 65 Ru ( 0.000000, 0.000000, -0.000461) 66 Ru ( 0.000000, 0.000000, -0.024140) 67 O ( 0.000000, 0.000000, -0.028031) 68 O ( 0.000000, 0.000000, -0.022538) 69 O ( 0.000000, 0.000000, 0.038550) 70 Ni ( 0.000000, 0.000000, 0.030928) 71 Ni ( 0.000000, 0.000000, 0.649850) 72 Ni ( 0.000000, 0.000000, 1.264503) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.116635 Potential: -538.524238 External: +0.000000 XC: -383.771216 Entropy (-ST): -1.578598 Local: +23.794140 -------------------------- Free energy: -513.963277 Extrapolated: -513.173978 Dipole-layer corrected work functions: 5.650371, 6.387487 eV Spin contamination: 1.665737 electrons Fermi level: -6.01893 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.22286 0.29495 -5.99341 0.14551 0 338 -6.11865 0.24350 -5.96580 0.12341 0 339 -6.10318 0.23300 -5.94799 0.10991 0 340 -6.05973 0.20020 -5.89910 0.07726 1 337 -6.16632 0.27122 -5.95579 0.11573 1 338 -6.12407 0.24702 -5.93747 0.10231 1 339 -6.10548 0.23460 -5.88944 0.07168 1 340 -6.02916 0.17519 -5.85924 0.05614 No gap Forces in eV/Ang: 0 O 0.00014 0.07723 -0.35995 1 O 0.00024 -0.00704 0.43900 2 O -0.47970 -0.00902 -0.67098 3 O 0.47975 -0.00896 -0.67085 4 O 0.00026 -0.01415 0.00371 5 O 0.00136 0.07007 0.15716 6 O -0.03474 0.01945 -0.07707 7 O 0.03449 0.01937 -0.07800 8 O 0.00132 0.06752 -0.00755 9 O 0.00066 0.00038 0.01613 10 O -0.00055 -0.01485 0.02957 11 O -0.00100 -0.01556 0.02848 12 O 0.00418 -0.00025 0.03594 13 O 0.01582 0.04169 -0.05313 14 O -0.00015 -0.02418 -0.37945 15 O 0.00055 0.01641 0.37654 16 O -0.47233 0.00624 -0.66846 17 O 0.47258 0.00615 -0.66832 18 O -0.00250 -0.00968 0.00940 19 O 0.00008 -0.02074 0.53954 20 O -0.05010 -0.01253 -0.05332 21 O 0.04940 -0.01249 -0.05587 22 O -0.00697 -0.01323 -0.00139 23 O 0.00699 -0.02325 -0.03578 24 O -0.00211 0.00025 0.00223 25 O -0.00183 0.00027 -0.00056 26 O -0.00009 -0.01614 0.04420 27 O 0.01300 -0.00740 0.06533 28 O -0.00006 -0.03365 -0.34677 29 O 0.00044 -0.00998 0.42762 30 O -0.46638 0.00194 -0.67255 31 O 0.46640 0.00193 -0.67254 32 O -0.00067 0.02445 0.01725 33 O 0.00128 0.06182 0.33771 34 O -0.01692 0.00925 -0.04834 35 O 0.01654 0.00952 -0.04933 36 O -0.00505 -0.00246 0.00935 37 O 0.00604 -0.01189 -0.00284 38 O -0.01657 -0.01435 -0.01202 39 O 0.01875 -0.01499 -0.01035 40 O 0.00712 -0.01451 0.00232 41 O 0.00864 -0.00161 0.03122 42 O -0.01845 -0.00683 0.02719 43 O 0.00013 0.00497 1.51265 44 O 0.00008 -0.00780 1.51369 45 O 0.00008 -0.00372 1.51357 46 Ru 0.00009 0.00877 1.65969 47 Ru -0.00027 0.01444 -2.45729 48 Ru -0.00064 0.00098 0.30825 49 Ru -0.00008 0.15530 -0.26372 50 Ru -0.00108 0.00659 0.00274 51 Ru -0.00246 -0.01761 -0.00177 52 Ru -0.00133 0.01302 -0.01545 53 Ru -0.01013 0.02058 0.06049 54 Ru 0.00002 -0.00163 1.67457 55 Ru -0.00065 -0.00054 -2.43190 56 Ru -0.00166 -0.02622 0.44893 57 Ru 0.00094 -0.07885 -0.30310 58 Ru -0.00157 -0.01003 -0.00572 59 Ru -0.00264 -0.00040 -0.00181 60 Ru -0.00001 -0.00822 1.64499 61 Ru -0.00033 -0.01304 -2.45142 62 Ru -0.00122 0.06450 0.30894 63 Ru -0.00019 -0.10529 -0.45330 64 Ru -0.00041 -0.01514 0.01005 65 Ru 0.00121 -0.00862 0.00656 66 Ru -0.00099 -0.00763 0.03133 67 O -0.01143 -0.00774 0.00298 68 O -0.01445 -0.03762 -0.01847 69 O -0.01976 0.02588 0.00303 70 Ni -0.00599 -0.00275 0.01718 71 Ni -0.00535 0.01558 0.01070 72 Ni -0.00105 0.00541 0.02239 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196990 0.020638 20.159141 ( 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 -0.009944 -0.063874 23.318172 ( 0.0000, 0.0000, 0.0000) 9 O 3.197526 0.014141 22.738229 ( 0.0000, 0.0000, 0.0000) 10 O 1.229974 1.569672 21.434999 ( 0.0000, 0.0000, 0.0000) 11 O 5.161805 1.570411 21.431549 ( 0.0000, 0.0000, 0.0000) 12 O -0.006331 -0.057623 25.751809 ( 0.0000, 0.0000, 0.0000) 13 O 4.437477 1.510171 24.758614 ( 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 3.196400 3.110590 20.169860 ( 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 -0.005281 3.071816 23.501585 ( 0.0000, 0.0000, 0.0000) 23 O 3.195725 3.113690 22.579777 ( 0.0000, 0.0000, 0.0000) 24 O 1.238661 4.663038 21.421753 ( 0.0000, 0.0000, 0.0000) 25 O 5.154937 4.663498 21.421376 ( 0.0000, 0.0000, 0.0000) 26 O 4.431402 4.700196 24.759344 ( 0.0000, 0.0000, 0.0000) 27 O 1.952523 4.699236 24.753783 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196611 6.218752 20.164945 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002199 6.279352 23.259437 ( 0.0000, 0.0000, 0.0000) 37 O 3.194697 6.215912 22.665931 ( 0.0000, 0.0000, 0.0000) 38 O 1.261679 7.794305 21.369061 ( 0.0000, 0.0000, 0.0000) 39 O 5.131493 7.792746 21.365079 ( 0.0000, 0.0000, 0.0000) 40 O -0.008674 6.274102 25.735186 ( 0.0000, 0.0000, 0.0000) 41 O 4.405719 7.732947 24.613817 ( 0.0000, 0.0000, 0.0000) 42 O 1.982145 7.733466 24.613496 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001833 0.008603 21.390593 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196210 1.525611 21.456578 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194644 -0.023844 24.967950 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004147 1.378279 24.595450 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001406 3.122775 21.472882 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196528 4.697001 21.439890 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000875 6.234344 21.419765 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196589 7.786002 21.469026 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191890 6.180810 25.042807 ( 0.0000, 0.0000, 0.0000) 67 O 3.187408 6.306254 26.710777 ( 0.0000, 0.0000, 0.0000) 68 O 3.193436 -0.113123 26.653091 ( 0.0000, 0.0000, 0.0000) 69 O 1.950891 1.506651 24.750294 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004714 7.718025 24.573831 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.005796 4.805827 24.603864 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194135 3.127230 24.498840 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:27:23 -2.93 +inf -513.201213 3 1 +3.7508 iter: 2 11:28:13 -2.82 -2.77 -517.084430 2 1 +2.6976 iter: 3 11:29:03 -2.91 -1.82 -513.292872 3 1 +3.1443 iter: 4 11:29:54 -3.40 -2.51 -513.172749 3 1 +3.5401 iter: 5 11:30:44 -3.86 -2.96 -513.185542 3 1 +3.6410 iter: 6 11:31:34 -4.06 -2.99 -513.169501 2 1 +3.6967 iter: 7 11:32:24 -4.44 -3.50 -513.170457 3 1 +3.6933 iter: 8 11:33:14 -4.71 -3.82 -513.173526 2 1 +3.6967 iter: 9 11:34:04 -4.98 -3.83 -513.173875 2 1 +3.6919 iter: 10 11:34:54 -5.28 -3.73 -513.175096 2 1 +3.6862 iter: 11 11:35:45 -5.71 -3.98 -513.174068 2 1 +3.6864 iter: 12 11:36:35 -5.93 -3.87 -513.175433 2 1 +3.6770 iter: 13 11:37:25 -6.36 -3.90 -513.174900 2 1 +3.6856 iter: 14 11:38:15 -5.93 -3.98 -513.175162 2 1 +3.6836 iter: 15 11:39:05 -6.34 -4.34 -513.175457 2 1 +3.6781 iter: 16 11:39:55 -6.55 -4.11 -513.175097 2 1 +3.6805 iter: 17 11:40:45 -6.85 -4.44 -513.174779 2 1 +3.6831 iter: 18 11:41:35 -7.27 -4.51 -513.175080 2 1 +3.6822 iter: 19 11:42:25 -7.54 -4.68 -513.174868 1 1 +3.6820 Converged after 19 iterations. Dipole moment: (-53.491898, -31.590185, -0.242542) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.680529) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001307) 1 O ( 0.000000, 0.000000, 0.026165) 2 O ( 0.000000, 0.000000, -0.010835) 3 O ( 0.000000, 0.000000, -0.010837) 4 O ( 0.000000, 0.000000, -0.021553) 5 O ( 0.000000, 0.000000, 0.000856) 6 O ( 0.000000, 0.000000, -0.001087) 7 O ( 0.000000, 0.000000, -0.001081) 8 O ( 0.000000, 0.000000, -0.005455) 9 O ( 0.000000, 0.000000, -0.010732) 10 O ( 0.000000, 0.000000, 0.001846) 11 O ( 0.000000, 0.000000, 0.001814) 12 O ( 0.000000, 0.000000, 0.016831) 13 O ( 0.000000, 0.000000, 0.038857) 14 O ( 0.000000, 0.000000, 0.000318) 15 O ( 0.000000, 0.000000, 0.022550) 16 O ( 0.000000, 0.000000, -0.010563) 17 O ( 0.000000, 0.000000, -0.010563) 18 O ( 0.000000, 0.000000, -0.007051) 19 O ( 0.000000, 0.000000, -0.000778) 20 O ( 0.000000, 0.000000, -0.001016) 21 O ( 0.000000, 0.000000, -0.001006) 22 O ( 0.000000, 0.000000, 0.010192) 23 O ( 0.000000, 0.000000, 0.048074) 24 O ( 0.000000, 0.000000, -0.000285) 25 O ( 0.000000, 0.000000, -0.000311) 26 O ( 0.000000, 0.000000, 0.057531) 27 O ( 0.000000, 0.000000, 0.057517) 28 O ( 0.000000, 0.000000, -0.002661) 29 O ( 0.000000, 0.000000, 0.024697) 30 O ( 0.000000, 0.000000, -0.011634) 31 O ( 0.000000, 0.000000, -0.011636) 32 O ( 0.000000, 0.000000, -0.012305) 33 O ( 0.000000, 0.000000, 0.001228) 34 O ( 0.000000, 0.000000, -0.000579) 35 O ( 0.000000, 0.000000, -0.000585) 36 O ( 0.000000, 0.000000, 0.087280) 37 O ( 0.000000, 0.000000, -0.011616) 38 O ( 0.000000, 0.000000, -0.000914) 39 O ( 0.000000, 0.000000, -0.000958) 40 O ( 0.000000, 0.000000, 0.083351) 41 O ( 0.000000, 0.000000, 0.001947) 42 O ( 0.000000, 0.000000, 0.001962) 43 O ( 0.000000, 0.000000, 0.139181) 44 O ( 0.000000, 0.000000, 0.140755) 45 O ( 0.000000, 0.000000, 0.135156) 46 Ru ( 0.000000, 0.000000, -0.174077) 47 Ru ( 0.000000, 0.000000, 0.578154) 48 Ru ( 0.000000, 0.000000, -0.066909) 49 Ru ( 0.000000, 0.000000, 0.032286) 50 Ru ( 0.000000, 0.000000, -0.002911) 51 Ru ( 0.000000, 0.000000, -0.207320) 52 Ru ( 0.000000, 0.000000, -0.029380) 53 Ru ( 0.000000, 0.000000, -0.044230) 54 Ru ( 0.000000, 0.000000, -0.151273) 55 Ru ( 0.000000, 0.000000, 0.557357) 56 Ru ( 0.000000, 0.000000, -0.076802) 57 Ru ( 0.000000, 0.000000, 0.044274) 58 Ru ( 0.000000, 0.000000, 0.073930) 59 Ru ( 0.000000, 0.000000, -0.123458) 60 Ru ( 0.000000, 0.000000, -0.171994) 61 Ru ( 0.000000, 0.000000, 0.567493) 62 Ru ( 0.000000, 0.000000, -0.079512) 63 Ru ( 0.000000, 0.000000, 0.029339) 64 Ru ( 0.000000, 0.000000, -0.077832) 65 Ru ( 0.000000, 0.000000, 0.001280) 66 Ru ( 0.000000, 0.000000, -0.024967) 67 O ( 0.000000, 0.000000, -0.027876) 68 O ( 0.000000, 0.000000, -0.023075) 69 O ( 0.000000, 0.000000, 0.038608) 70 Ni ( 0.000000, 0.000000, 0.030790) 71 Ni ( 0.000000, 0.000000, 0.652108) 72 Ni ( 0.000000, 0.000000, 1.270282) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.836965 Potential: -538.307264 External: +0.000000 XC: -383.706890 Entropy (-ST): -1.578514 Local: +23.791579 -------------------------- Free energy: -513.964124 Extrapolated: -513.174868 Dipole-layer corrected work functions: 5.650622, 6.386474 eV Spin contamination: 1.676033 electrons Fermi level: -6.01855 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.22442 0.29561 -5.99267 0.14522 0 338 -6.11750 0.24300 -5.96573 0.12365 0 339 -6.10306 0.23318 -5.94755 0.10987 0 340 -6.05919 0.20008 -5.89899 0.07742 1 337 -6.16588 0.27119 -5.95503 0.11545 1 338 -6.12418 0.24733 -5.93734 0.10248 1 339 -6.10516 0.23465 -5.88936 0.07185 1 340 -6.02884 0.17523 -5.85958 0.05648 No gap Forces in eV/Ang: 0 O 0.00016 0.07572 -0.36124 1 O 0.00025 -0.00699 0.44245 2 O -0.47981 -0.00913 -0.67067 3 O 0.47988 -0.00905 -0.67052 4 O 0.00022 -0.02789 0.00995 5 O 0.00117 0.07285 0.16010 6 O -0.03392 0.02032 -0.07896 7 O 0.03355 0.01994 -0.08031 8 O 0.00420 0.01414 -0.02897 9 O -0.00159 -0.01422 0.01091 10 O 0.01691 -0.00152 0.01339 11 O -0.01185 -0.00267 0.01794 12 O 0.00421 -0.00275 0.03314 13 O 0.01523 0.04534 -0.07214 14 O -0.00021 -0.02487 -0.38109 15 O 0.00074 0.01701 0.37914 16 O -0.47253 0.00626 -0.66811 17 O 0.47282 0.00616 -0.66793 18 O -0.00245 -0.01112 0.00474 19 O 0.00006 -0.02448 0.54930 20 O -0.05063 -0.01271 -0.05297 21 O 0.04978 -0.01242 -0.05606 22 O -0.00457 -0.01572 0.02048 23 O 0.00548 -0.01042 -0.01140 24 O -0.00110 -0.00359 -0.00248 25 O -0.00254 -0.00197 -0.00796 26 O 0.00568 -0.04777 -0.02478 27 O 0.00051 -0.01665 0.00281 28 O -0.00008 -0.03341 -0.34844 29 O 0.00047 -0.01008 0.43152 30 O -0.46669 0.00189 -0.67224 31 O 0.46669 0.00188 -0.67220 32 O -0.00064 0.00914 0.01973 33 O 0.00160 0.05149 0.34418 34 O -0.01725 0.00970 -0.04989 35 O 0.01678 0.01005 -0.05108 36 O -0.00689 -0.00594 0.00792 37 O 0.00365 -0.00077 -0.00496 38 O -0.01888 -0.00984 0.01539 39 O 0.02433 -0.00649 0.02337 40 O 0.00773 -0.01817 0.00807 41 O 0.00659 -0.00030 0.02551 42 O -0.01714 0.00617 0.02240 43 O 0.00013 0.00472 1.50904 44 O 0.00009 -0.00786 1.50988 45 O 0.00008 -0.00379 1.50989 46 Ru 0.00010 0.00853 1.66003 47 Ru -0.00035 0.01481 -2.45622 48 Ru -0.00059 0.00199 0.30933 49 Ru 0.00007 0.15647 -0.25994 50 Ru 0.00063 0.01085 -0.01333 51 Ru -0.00165 -0.01570 -0.00448 52 Ru -0.00129 0.00810 -0.00832 53 Ru -0.00097 0.06134 0.07911 54 Ru 0.00004 -0.00153 1.67470 55 Ru -0.00075 -0.00068 -2.43118 56 Ru -0.00215 -0.02837 0.45186 57 Ru 0.00105 -0.07618 -0.29911 58 Ru -0.00270 -0.01297 -0.00635 59 Ru -0.00021 -0.00902 -0.00414 60 Ru 0.00000 -0.00812 1.64529 61 Ru -0.00034 -0.01344 -2.45114 62 Ru -0.00133 0.06720 0.31195 63 Ru -0.00019 -0.10592 -0.44860 64 Ru -0.00074 -0.00310 -0.01562 65 Ru 0.00117 0.00318 -0.00794 66 Ru 0.00463 0.00581 0.02933 67 O -0.00238 -0.00010 -0.01416 68 O -0.01273 -0.03901 -0.02174 69 O -0.02353 0.03890 -0.03488 70 Ni -0.00181 0.01432 0.01613 71 Ni -0.00114 -0.00174 0.00644 72 Ni -0.00643 0.00345 0.04007 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197019 0.018559 20.158944 ( 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 -0.009291 -0.059150 23.320031 ( 0.0000, 0.0000, 0.0000) 9 O 3.197410 0.014829 22.739744 ( 0.0000, 0.0000, 0.0000) 10 O 1.230058 1.568833 21.435480 ( 0.0000, 0.0000, 0.0000) 11 O 5.161820 1.569436 21.432241 ( 0.0000, 0.0000, 0.0000) 12 O -0.005977 -0.054385 25.754862 ( 0.0000, 0.0000, 0.0000) 13 O 4.437820 1.514416 24.754781 ( 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 3.196367 3.109838 20.169327 ( 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 -0.005330 3.071859 23.499114 ( 0.0000, 0.0000, 0.0000) 23 O 3.195992 3.112500 22.576458 ( 0.0000, 0.0000, 0.0000) 24 O 1.238550 4.663060 21.421213 ( 0.0000, 0.0000, 0.0000) 25 O 5.154880 4.663456 21.420828 ( 0.0000, 0.0000, 0.0000) 26 O 4.431643 4.697998 24.755358 ( 0.0000, 0.0000, 0.0000) 27 O 1.952888 4.697555 24.750143 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196620 6.220138 20.165413 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002514 6.279400 23.259742 ( 0.0000, 0.0000, 0.0000) 37 O 3.194995 6.215039 22.666996 ( 0.0000, 0.0000, 0.0000) 38 O 1.261224 7.793791 21.369222 ( 0.0000, 0.0000, 0.0000) 39 O 5.132092 7.792380 21.365581 ( 0.0000, 0.0000, 0.0000) 40 O -0.008109 6.271431 25.733537 ( 0.0000, 0.0000, 0.0000) 41 O 4.406493 7.733412 24.614165 ( 0.0000, 0.0000, 0.0000) 42 O 1.981017 7.734063 24.613623 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001792 0.008767 21.391868 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196197 1.524373 21.455726 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194306 -0.021821 24.962965 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004588 1.381046 24.597802 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001471 3.122289 21.472224 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196453 4.696552 21.438717 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000910 6.233773 21.420502 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196649 7.785449 21.469433 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191899 6.180060 25.037530 ( 0.0000, 0.0000, 0.0000) 67 O 3.186738 6.302257 26.705531 ( 0.0000, 0.0000, 0.0000) 68 O 3.193397 -0.113617 26.648130 ( 0.0000, 0.0000, 0.0000) 69 O 1.950122 1.510737 24.748788 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004906 7.719171 24.574994 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.005816 4.804970 24.601315 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194125 3.128250 24.496827 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:44:19 -2.98 +inf -513.254274 3 1 +3.6188 iter: 2 11:45:09 -2.75 -2.75 -518.450477 3 1 +3.0738 iter: 3 11:45:59 -2.78 -1.70 -513.173541 3 1 +3.4199 iter: 4 11:46:49 -3.41 -2.88 -513.203893 3 1 +3.5595 iter: 5 11:47:39 -3.96 -3.05 -513.193981 3 1 +3.5888 iter: 6 11:48:29 -4.40 -3.15 -513.177044 3 1 +3.6597 iter: 7 11:49:19 -5.07 -3.43 -513.177858 2 1 +3.6750 iter: 8 11:50:09 -5.11 -3.50 -513.177911 3 1 +3.6931 iter: 9 11:51:00 -5.10 -3.16 -513.178789 3 1 +3.6737 iter: 10 11:51:50 -5.63 -3.75 -513.176312 2 1 +3.6689 iter: 11 11:52:40 -5.99 -3.93 -513.175998 2 1 +3.6758 iter: 12 11:53:30 -6.16 -3.94 -513.175895 2 1 +3.6709 iter: 13 11:54:21 -6.40 -4.06 -513.175622 2 1 +3.6743 iter: 14 11:55:11 -6.26 -4.07 -513.177314 2 1 +3.6652 iter: 15 11:56:01 -6.12 -3.76 -513.175098 2 1 +3.6701 iter: 16 11:56:51 -6.42 -4.37 -513.176346 2 1 +3.6708 iter: 17 11:57:41 -6.71 -4.08 -513.175769 2 1 +3.6716 iter: 18 11:58:31 -7.02 -4.31 -513.175387 2 1 +3.6742 iter: 19 11:59:21 -7.39 -4.58 -513.175478 2 1 +3.6742 iter: 20 12:00:12 -7.61 -4.64 -513.175552 2 1 +3.6745 Converged after 20 iterations. Dipole moment: (-53.537351, -32.284391, -0.243827) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.673779) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001307) 1 O ( 0.000000, 0.000000, 0.026217) 2 O ( 0.000000, 0.000000, -0.010891) 3 O ( 0.000000, 0.000000, -0.010893) 4 O ( 0.000000, 0.000000, -0.021644) 5 O ( 0.000000, 0.000000, 0.000892) 6 O ( 0.000000, 0.000000, -0.001073) 7 O ( 0.000000, 0.000000, -0.001068) 8 O ( 0.000000, 0.000000, -0.005514) 9 O ( 0.000000, 0.000000, -0.010709) 10 O ( 0.000000, 0.000000, 0.001815) 11 O ( 0.000000, 0.000000, 0.001784) 12 O ( 0.000000, 0.000000, 0.016321) 13 O ( 0.000000, 0.000000, 0.038816) 14 O ( 0.000000, 0.000000, 0.000279) 15 O ( 0.000000, 0.000000, 0.022625) 16 O ( 0.000000, 0.000000, -0.010617) 17 O ( 0.000000, 0.000000, -0.010617) 18 O ( 0.000000, 0.000000, -0.007075) 19 O ( 0.000000, 0.000000, -0.000804) 20 O ( 0.000000, 0.000000, -0.001024) 21 O ( 0.000000, 0.000000, -0.001013) 22 O ( 0.000000, 0.000000, 0.010245) 23 O ( 0.000000, 0.000000, 0.047920) 24 O ( 0.000000, 0.000000, -0.000303) 25 O ( 0.000000, 0.000000, -0.000325) 26 O ( 0.000000, 0.000000, 0.057366) 27 O ( 0.000000, 0.000000, 0.057249) 28 O ( 0.000000, 0.000000, -0.002669) 29 O ( 0.000000, 0.000000, 0.024742) 30 O ( 0.000000, 0.000000, -0.011692) 31 O ( 0.000000, 0.000000, -0.011695) 32 O ( 0.000000, 0.000000, -0.012230) 33 O ( 0.000000, 0.000000, 0.001247) 34 O ( 0.000000, 0.000000, -0.000573) 35 O ( 0.000000, 0.000000, -0.000580) 36 O ( 0.000000, 0.000000, 0.086787) 37 O ( 0.000000, 0.000000, -0.011437) 38 O ( 0.000000, 0.000000, -0.000894) 39 O ( 0.000000, 0.000000, -0.000928) 40 O ( 0.000000, 0.000000, 0.083660) 41 O ( 0.000000, 0.000000, 0.001950) 42 O ( 0.000000, 0.000000, 0.001968) 43 O ( 0.000000, 0.000000, 0.139265) 44 O ( 0.000000, 0.000000, 0.140779) 45 O ( 0.000000, 0.000000, 0.135218) 46 Ru ( 0.000000, 0.000000, -0.174846) 47 Ru ( 0.000000, 0.000000, 0.579049) 48 Ru ( 0.000000, 0.000000, -0.066782) 49 Ru ( 0.000000, 0.000000, 0.032347) 50 Ru ( 0.000000, 0.000000, -0.002838) 51 Ru ( 0.000000, 0.000000, -0.208518) 52 Ru ( 0.000000, 0.000000, -0.029261) 53 Ru ( 0.000000, 0.000000, -0.045029) 54 Ru ( 0.000000, 0.000000, -0.152051) 55 Ru ( 0.000000, 0.000000, 0.558138) 56 Ru ( 0.000000, 0.000000, -0.076760) 57 Ru ( 0.000000, 0.000000, 0.044276) 58 Ru ( 0.000000, 0.000000, 0.073849) 59 Ru ( 0.000000, 0.000000, -0.122995) 60 Ru ( 0.000000, 0.000000, -0.172665) 61 Ru ( 0.000000, 0.000000, 0.568373) 62 Ru ( 0.000000, 0.000000, -0.079500) 63 Ru ( 0.000000, 0.000000, 0.029390) 64 Ru ( 0.000000, 0.000000, -0.078582) 65 Ru ( 0.000000, 0.000000, 0.000932) 66 Ru ( 0.000000, 0.000000, -0.024900) 67 O ( 0.000000, 0.000000, -0.028002) 68 O ( 0.000000, 0.000000, -0.023018) 69 O ( 0.000000, 0.000000, 0.038617) 70 Ni ( 0.000000, 0.000000, 0.031010) 71 Ni ( 0.000000, 0.000000, 0.651374) 72 Ni ( 0.000000, 0.000000, 1.267504) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.744806 Potential: -538.199669 External: +0.000000 XC: -383.717191 Entropy (-ST): -1.578864 Local: +23.785934 -------------------------- Free energy: -513.964984 Extrapolated: -513.175552 Dipole-layer corrected work functions: 5.650850, 6.390599 eV Spin contamination: 1.681089 electrons Fermi level: -6.02072 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.22414 0.29478 -5.99496 0.14532 0 338 -6.11949 0.24287 -5.96753 0.12335 0 339 -6.10368 0.23209 -5.94880 0.10919 0 340 -6.06077 0.19960 -5.90150 0.07762 1 337 -6.16832 0.27132 -5.95775 0.11586 1 338 -6.12615 0.24720 -5.94025 0.10301 1 339 -6.10789 0.23503 -5.89104 0.07157 1 340 -6.03074 0.17501 -5.86263 0.05689 No gap Forces in eV/Ang: 0 O 0.00017 0.07454 -0.36158 1 O 0.00022 -0.00636 0.44164 2 O -0.48081 -0.00920 -0.67113 3 O 0.48088 -0.00912 -0.67098 4 O 0.00014 -0.01693 0.01397 5 O 0.00095 0.06952 0.17304 6 O -0.03396 0.01880 -0.07814 7 O 0.03357 0.01834 -0.07953 8 O 0.00270 -0.04245 -0.02415 9 O -0.00195 -0.02384 0.00729 10 O 0.01867 0.00838 0.00196 11 O -0.01267 0.00715 0.00726 12 O -0.00093 -0.00761 0.01469 13 O -0.00267 0.02294 -0.03095 14 O -0.00019 -0.02564 -0.38087 15 O 0.00075 0.01732 0.37811 16 O -0.47347 0.00628 -0.66860 17 O 0.47373 0.00618 -0.66843 18 O -0.00238 -0.00934 -0.00084 19 O -0.00020 -0.02858 0.54410 20 O -0.05138 -0.01184 -0.05143 21 O 0.05059 -0.01150 -0.05439 22 O -0.00081 -0.01386 0.02750 23 O -0.00181 0.00331 0.01770 24 O 0.00212 -0.00758 -0.00296 25 O -0.00285 -0.00565 -0.00884 26 O 0.01247 -0.01744 0.00344 27 O -0.01051 -0.01013 0.02117 28 O -0.00008 -0.03300 -0.34873 29 O 0.00046 -0.01061 0.43131 30 O -0.46770 0.00191 -0.67281 31 O 0.46770 0.00190 -0.67276 32 O -0.00072 -0.00969 0.01528 33 O 0.00131 0.05149 0.34506 34 O -0.01527 0.00895 -0.05319 35 O 0.01478 0.00931 -0.05452 36 O -0.00637 0.00903 0.00640 37 O 0.00061 0.00612 -0.01831 38 O -0.01036 -0.00340 0.02452 39 O 0.01291 0.00028 0.02937 40 O 0.00042 -0.01085 0.01245 41 O 0.00207 0.00152 0.01810 42 O -0.00342 0.00475 0.01632 43 O 0.00011 0.00445 1.50689 44 O 0.00009 -0.00769 1.50776 45 O 0.00008 -0.00340 1.50765 46 Ru 0.00009 0.00856 1.66094 47 Ru -0.00036 0.01519 -2.45814 48 Ru -0.00049 -0.00243 0.30476 49 Ru 0.00014 0.15631 -0.26070 50 Ru 0.00173 0.00637 -0.02623 51 Ru -0.00039 -0.01214 -0.01022 52 Ru 0.00189 0.00769 0.01277 53 Ru 0.00419 0.05252 0.07170 54 Ru 0.00004 -0.00167 1.67530 55 Ru -0.00073 -0.00136 -2.43294 56 Ru -0.00231 -0.03008 0.44329 57 Ru 0.00094 -0.07505 -0.30006 58 Ru -0.00178 -0.01071 -0.00140 59 Ru 0.00036 -0.00263 -0.00256 60 Ru 0.00001 -0.00808 1.64621 61 Ru -0.00031 -0.01325 -2.45259 62 Ru -0.00136 0.07152 0.31188 63 Ru -0.00021 -0.10505 -0.44278 64 Ru -0.00037 0.00686 -0.02869 65 Ru 0.00083 0.00342 -0.00981 66 Ru 0.00902 0.00612 0.03458 67 O -0.01615 -0.00033 0.02043 68 O -0.00490 -0.02111 -0.00818 69 O -0.01452 0.03059 -0.01097 70 Ni 0.00018 0.02234 0.01804 71 Ni 0.00217 -0.01635 0.00823 72 Ni -0.00740 -0.00169 0.03561 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197009 0.018476 20.159171 ( 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 -0.009380 -0.059093 23.320261 ( 0.0000, 0.0000, 0.0000) 9 O 3.197430 0.014367 22.740127 ( 0.0000, 0.0000, 0.0000) 10 O 1.230273 1.568585 21.435877 ( 0.0000, 0.0000, 0.0000) 11 O 5.161638 1.569185 21.432726 ( 0.0000, 0.0000, 0.0000) 12 O -0.006119 -0.053666 25.755870 ( 0.0000, 0.0000, 0.0000) 13 O 4.437733 1.515053 24.754661 ( 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 3.196242 3.109574 20.169557 ( 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 -0.005450 3.071590 23.499268 ( 0.0000, 0.0000, 0.0000) 23 O 3.195949 3.112286 22.577604 ( 0.0000, 0.0000, 0.0000) 24 O 1.238586 4.662667 21.421391 ( 0.0000, 0.0000, 0.0000) 25 O 5.154759 4.663075 21.420878 ( 0.0000, 0.0000, 0.0000) 26 O 4.431558 4.697665 24.756334 ( 0.0000, 0.0000, 0.0000) 27 O 1.952995 4.697324 24.751231 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196576 6.219981 20.165784 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002626 6.278858 23.260233 ( 0.0000, 0.0000, 0.0000) 37 O 3.195072 6.214929 22.666494 ( 0.0000, 0.0000, 0.0000) 38 O 1.260894 7.793420 21.369282 ( 0.0000, 0.0000, 0.0000) 39 O 5.132462 7.792023 21.365671 ( 0.0000, 0.0000, 0.0000) 40 O -0.008010 6.270897 25.734196 ( 0.0000, 0.0000, 0.0000) 41 O 4.406571 7.733062 24.614895 ( 0.0000, 0.0000, 0.0000) 42 O 1.980712 7.733632 24.614162 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001810 0.008759 21.391958 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196142 1.524219 21.456144 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194276 -0.021703 24.962957 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004619 1.382192 24.599453 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001537 3.121863 21.472136 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196410 4.696175 21.439200 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000942 6.233422 21.420592 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196658 7.785374 21.469269 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191890 6.179990 25.039152 ( 0.0000, 0.0000, 0.0000) 67 O 3.186529 6.301891 26.706819 ( 0.0000, 0.0000, 0.0000) 68 O 3.193107 -0.114355 26.647793 ( 0.0000, 0.0000, 0.0000) 69 O 1.949889 1.511397 24.749224 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.005046 7.719175 24.575801 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.005886 4.804563 24.602083 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194101 3.128275 24.499453 ( 0.0000, 0.0000, 2.8000) 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 12:02:06 -3.98 +inf -513.201531 3 1 +3.5972 iter: 2 12:02:56 -3.30 -2.98 -514.769857 3 1 +3.6892 iter: 3 12:03:46 -3.31 -1.96 -513.169604 3 1 +3.6921 iter: 4 12:04:36 -3.95 -3.46 -513.179416 3 1 +3.6481 iter: 5 12:05:26 -4.43 -3.64 -513.178431 2 1 +3.6586 iter: 6 12:06:16 -4.97 -3.96 -513.175977 2 1 +3.6701 iter: 7 12:07:06 -5.60 -3.95 -513.175575 2 1 +3.6777 iter: 8 12:07:57 -6.08 -3.82 -513.175393 2 1 +3.6784 iter: 9 12:08:47 -6.05 -3.86 -513.176450 2 1 +3.6690 iter: 10 12:09:37 -6.51 -4.18 -513.175802 2 1 +3.6736 iter: 11 12:10:27 -7.11 -4.30 -513.175879 2 1 +3.6734 iter: 12 12:11:17 -6.97 -4.40 -513.176258 2 1 +3.6721 iter: 13 12:12:07 -7.40 -4.57 -513.175786 2 1 +3.6729 Converged after 13 iterations. Dipole moment: (-53.505223, -32.258647, -0.242540) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.672052) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001307) 1 O ( 0.000000, 0.000000, 0.026175) 2 O ( 0.000000, 0.000000, -0.010929) 3 O ( 0.000000, 0.000000, -0.010931) 4 O ( 0.000000, 0.000000, -0.021587) 5 O ( 0.000000, 0.000000, 0.000893) 6 O ( 0.000000, 0.000000, -0.001075) 7 O ( 0.000000, 0.000000, -0.001071) 8 O ( 0.000000, 0.000000, -0.005546) 9 O ( 0.000000, 0.000000, -0.010678) 10 O ( 0.000000, 0.000000, 0.001814) 11 O ( 0.000000, 0.000000, 0.001787) 12 O ( 0.000000, 0.000000, 0.016014) 13 O ( 0.000000, 0.000000, 0.038893) 14 O ( 0.000000, 0.000000, 0.000276) 15 O ( 0.000000, 0.000000, 0.022596) 16 O ( 0.000000, 0.000000, -0.010654) 17 O ( 0.000000, 0.000000, -0.010654) 18 O ( 0.000000, 0.000000, -0.007072) 19 O ( 0.000000, 0.000000, -0.000798) 20 O ( 0.000000, 0.000000, -0.001031) 21 O ( 0.000000, 0.000000, -0.001020) 22 O ( 0.000000, 0.000000, 0.010233) 23 O ( 0.000000, 0.000000, 0.047987) 24 O ( 0.000000, 0.000000, -0.000305) 25 O ( 0.000000, 0.000000, -0.000324) 26 O ( 0.000000, 0.000000, 0.057385) 27 O ( 0.000000, 0.000000, 0.057234) 28 O ( 0.000000, 0.000000, -0.002670) 29 O ( 0.000000, 0.000000, 0.024694) 30 O ( 0.000000, 0.000000, -0.011732) 31 O ( 0.000000, 0.000000, -0.011734) 32 O ( 0.000000, 0.000000, -0.012114) 33 O ( 0.000000, 0.000000, 0.001271) 34 O ( 0.000000, 0.000000, -0.000578) 35 O ( 0.000000, 0.000000, -0.000585) 36 O ( 0.000000, 0.000000, 0.086729) 37 O ( 0.000000, 0.000000, -0.011392) 38 O ( 0.000000, 0.000000, -0.000896) 39 O ( 0.000000, 0.000000, -0.000925) 40 O ( 0.000000, 0.000000, 0.083565) 41 O ( 0.000000, 0.000000, 0.001953) 42 O ( 0.000000, 0.000000, 0.001973) 43 O ( 0.000000, 0.000000, 0.139531) 44 O ( 0.000000, 0.000000, 0.141044) 45 O ( 0.000000, 0.000000, 0.135479) 46 Ru ( 0.000000, 0.000000, -0.175892) 47 Ru ( 0.000000, 0.000000, 0.580644) 48 Ru ( 0.000000, 0.000000, -0.066876) 49 Ru ( 0.000000, 0.000000, 0.032357) 50 Ru ( 0.000000, 0.000000, -0.002841) 51 Ru ( 0.000000, 0.000000, -0.208319) 52 Ru ( 0.000000, 0.000000, -0.029596) 53 Ru ( 0.000000, 0.000000, -0.045164) 54 Ru ( 0.000000, 0.000000, -0.152962) 55 Ru ( 0.000000, 0.000000, 0.559684) 56 Ru ( 0.000000, 0.000000, -0.076877) 57 Ru ( 0.000000, 0.000000, 0.044279) 58 Ru ( 0.000000, 0.000000, 0.073916) 59 Ru ( 0.000000, 0.000000, -0.122249) 60 Ru ( 0.000000, 0.000000, -0.173666) 61 Ru ( 0.000000, 0.000000, 0.569917) 62 Ru ( 0.000000, 0.000000, -0.079676) 63 Ru ( 0.000000, 0.000000, 0.029465) 64 Ru ( 0.000000, 0.000000, -0.078553) 65 Ru ( 0.000000, 0.000000, 0.000487) 66 Ru ( 0.000000, 0.000000, -0.025174) 67 O ( 0.000000, 0.000000, -0.028252) 68 O ( 0.000000, 0.000000, -0.023262) 69 O ( 0.000000, 0.000000, 0.038696) 70 Ni ( 0.000000, 0.000000, 0.030952) 71 Ni ( 0.000000, 0.000000, 0.651076) 72 Ni ( 0.000000, 0.000000, 1.266440) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.640463 Potential: -538.141085 External: +0.000000 XC: -383.675309 Entropy (-ST): -1.579426 Local: +23.789859 -------------------------- Free energy: -513.965499 Extrapolated: -513.175786 Dipole-layer corrected work functions: 5.651391, 6.387236 eV Spin contamination: 1.685170 electrons Fermi level: -6.01931 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.22202 0.29454 -5.99377 0.14550 0 338 -6.11784 0.24272 -5.96591 0.12319 0 339 -6.10183 0.23178 -5.94792 0.10958 0 340 -6.05942 0.19965 -5.89974 0.07741 1 337 -6.16648 0.27110 -5.95662 0.11607 1 338 -6.12472 0.24718 -5.93876 0.10295 1 339 -6.10690 0.23532 -5.88917 0.07131 1 340 -6.02902 0.17475 -5.86153 0.05703 No gap Forces in eV/Ang: 0 O 0.00014 0.07414 -0.36050 1 O 0.00020 -0.00635 0.44458 2 O -0.48005 -0.00917 -0.67099 3 O 0.48012 -0.00908 -0.67083 4 O 0.00004 -0.02356 0.01474 5 O 0.00087 0.06844 0.17252 6 O -0.03435 0.01884 -0.07783 7 O 0.03392 0.01832 -0.07934 8 O 0.00191 -0.04318 -0.02672 9 O -0.00235 -0.02504 0.02401 10 O 0.01809 0.00622 0.01023 11 O -0.01000 0.00578 0.01732 12 O -0.00283 0.00801 0.02775 13 O -0.00646 0.03785 -0.02845 14 O -0.00020 -0.02566 -0.38058 15 O 0.00078 0.01761 0.38139 16 O -0.47276 0.00627 -0.66840 17 O 0.47302 0.00616 -0.66821 18 O -0.00439 -0.01310 0.00938 19 O -0.00021 -0.03108 0.54853 20 O -0.05182 -0.01210 -0.05071 21 O 0.05096 -0.01170 -0.05382 22 O -0.00413 -0.02118 0.03562 23 O -0.00032 0.00040 0.00440 24 O 0.00258 -0.01531 0.00132 25 O -0.00412 -0.01387 -0.00620 26 O 0.00851 -0.03224 0.01639 27 O -0.00153 -0.02180 0.03353 28 O -0.00010 -0.03355 -0.34790 29 O 0.00048 -0.01065 0.43474 30 O -0.46703 0.00189 -0.67258 31 O 0.46703 0.00188 -0.67253 32 O -0.00157 -0.00186 0.01845 33 O 0.00142 0.04945 0.34532 34 O -0.01588 0.00881 -0.05143 35 O 0.01536 0.00918 -0.05277 36 O -0.00928 -0.00248 0.00254 37 O 0.00277 -0.00018 -0.03877 38 O -0.01346 -0.01094 0.02383 39 O 0.01594 -0.00708 0.02796 40 O -0.00047 -0.01814 0.02382 41 O 0.00509 -0.00567 0.03090 42 O -0.00590 -0.00371 0.02867 43 O 0.00013 0.00446 1.50490 44 O 0.00008 -0.00758 1.50580 45 O 0.00009 -0.00341 1.50566 46 Ru 0.00010 0.00848 1.65979 47 Ru -0.00037 0.01513 -2.45729 48 Ru -0.00050 -0.00354 0.30668 49 Ru 0.00031 0.15536 -0.26173 50 Ru 0.00250 0.00799 -0.01419 51 Ru 0.00042 -0.00423 -0.00487 52 Ru -0.00069 0.00453 -0.01201 53 Ru 0.00370 0.02631 0.02325 54 Ru 0.00005 -0.00152 1.67417 55 Ru -0.00076 -0.00112 -2.43204 56 Ru -0.00269 -0.03133 0.44703 57 Ru 0.00106 -0.07445 -0.29907 58 Ru -0.00097 -0.00269 0.01118 59 Ru 0.00089 -0.00096 -0.00492 60 Ru 0.00002 -0.00813 1.64513 61 Ru -0.00032 -0.01342 -2.45153 62 Ru -0.00152 0.07273 0.31333 63 Ru -0.00012 -0.10486 -0.44064 64 Ru 0.00013 0.01058 -0.02257 65 Ru 0.00041 -0.00216 -0.01139 66 Ru 0.00499 0.00383 -0.00531 67 O -0.02024 -0.00102 0.03363 68 O -0.00882 -0.03456 -0.00442 69 O -0.01791 0.04780 -0.00427 70 Ni 0.00130 0.01863 0.01528 71 Ni 0.00194 -0.01773 0.00259 72 Ni -0.00669 -0.00064 0.01856 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196850 0.016571 20.162836 ( 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 -0.010765 -0.056501 23.325624 ( 0.0000, 0.0000, 0.0000) 9 O 3.197761 0.007073 22.748467 ( 0.0000, 0.0000, 0.0000) 10 O 1.233550 1.563794 21.443332 ( 0.0000, 0.0000, 0.0000) 11 O 5.158893 1.564311 21.441770 ( 0.0000, 0.0000, 0.0000) 12 O -0.008647 -0.039104 25.774966 ( 0.0000, 0.0000, 0.0000) 13 O 4.436347 1.528259 24.752882 ( 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 3.194011 3.104686 20.173850 ( 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 -0.007665 3.066999 23.501525 ( 0.0000, 0.0000, 0.0000) 23 O 3.195333 3.107893 22.594283 ( 0.0000, 0.0000, 0.0000) 24 O 1.239094 4.655607 21.424627 ( 0.0000, 0.0000, 0.0000) 25 O 5.152663 4.656157 21.421938 ( 0.0000, 0.0000, 0.0000) 26 O 4.430152 4.690613 24.773626 ( 0.0000, 0.0000, 0.0000) 27 O 1.955179 4.691975 24.770147 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195778 6.217881 20.172200 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004678 6.269773 23.268556 ( 0.0000, 0.0000, 0.0000) 37 O 3.196624 6.212212 22.658567 ( 0.0000, 0.0000, 0.0000) 38 O 1.255306 7.786681 21.369491 ( 0.0000, 0.0000, 0.0000) 39 O 5.138721 7.785519 21.366424 ( 0.0000, 0.0000, 0.0000) 40 O -0.006049 6.260413 25.745263 ( 0.0000, 0.0000, 0.0000) 41 O 4.408283 7.726801 24.628141 ( 0.0000, 0.0000, 0.0000) 42 O 1.974825 7.725873 24.623907 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002133 0.008371 21.394487 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195189 1.520796 21.462884 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193471 -0.018776 24.959880 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005430 1.401269 24.626081 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002675 3.114551 21.470809 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195606 4.689921 21.446646 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001516 6.227201 21.422737 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196793 7.783577 21.466933 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191436 6.178230 25.063890 ( 0.0000, 0.0000, 0.0000) 67 O 3.182736 6.293636 26.727392 ( 0.0000, 0.0000, 0.0000) 68 O 3.188006 -0.127840 26.640137 ( 0.0000, 0.0000, 0.0000) 69 O 1.945566 1.524963 24.757939 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.007629 7.719278 24.590707 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.007168 4.797734 24.614000 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193890 3.129200 24.539441 ( 0.0000, 0.0000, 2.8000) 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 12:14:01 -1.60 +inf -513.182651 3 1 +3.6472 iter: 2 12:14:51 -2.44 -2.84 -513.579327 3 1 +3.3810 iter: 3 12:15:41 -2.94 -2.33 -513.298105 3 1 +3.7625 iter: 4 12:16:31 -3.42 -2.46 -513.180313 3 1 +3.6242 iter: 5 12:17:21 -3.92 -2.91 -513.163596 3 1 +3.6660 iter: 6 12:18:11 -4.13 -3.08 -513.169020 3 1 +3.6741 iter: 7 12:19:01 -4.47 -2.90 -513.164367 3 1 +3.6762 iter: 8 12:19:52 -4.78 -3.19 -513.160704 3 1 +3.6396 iter: 9 12:20:42 -4.94 -3.31 -513.159367 2 1 +3.6714 iter: 10 12:21:32 -4.93 -3.23 -513.166844 3 1 +3.6202 iter: 11 12:22:22 -4.96 -3.19 -513.168924 3 1 +3.6216 iter: 12 12:23:12 -5.15 -3.19 -513.158449 3 1 +3.6254 iter: 13 12:24:02 -4.96 -3.39 -513.164189 3 1 +3.6290 iter: 14 12:24:52 -5.09 -3.42 -513.159497 3 1 +3.6416 iter: 15 12:25:43 -5.73 -3.86 -513.159380 2 1 +3.6380 iter: 16 12:26:33 -5.73 -3.81 -513.158742 2 1 +3.6498 iter: 17 12:27:23 -6.20 -3.90 -513.159719 2 1 +3.6436 iter: 18 12:28:13 -6.70 -3.91 -513.158927 2 1 +3.6458 iter: 19 12:29:03 -6.25 -4.11 -513.158503 2 1 +3.6519 iter: 20 12:29:54 -6.27 -3.87 -513.158764 2 1 +3.6514 iter: 21 12:30:44 -6.25 -4.04 -513.158504 2 1 +3.6476 iter: 22 12:31:34 -6.56 -4.18 -513.158874 2 1 +3.6460 iter: 23 12:32:24 -6.99 -4.52 -513.159036 2 1 +3.6442 iter: 24 12:33:14 -7.40 -4.69 -513.158752 1 1 +3.6470 Converged after 24 iterations. Dipole moment: (-52.933682, -32.183166, -0.234274) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.646123) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001427) 1 O ( 0.000000, 0.000000, 0.026068) 2 O ( 0.000000, 0.000000, -0.011016) 3 O ( 0.000000, 0.000000, -0.011017) 4 O ( 0.000000, 0.000000, -0.021392) 5 O ( 0.000000, 0.000000, 0.000815) 6 O ( 0.000000, 0.000000, -0.001080) 7 O ( 0.000000, 0.000000, -0.001090) 8 O ( 0.000000, 0.000000, -0.005138) 9 O ( 0.000000, 0.000000, -0.010566) 10 O ( 0.000000, 0.000000, 0.001885) 11 O ( 0.000000, 0.000000, 0.002019) 12 O ( 0.000000, 0.000000, 0.014235) 13 O ( 0.000000, 0.000000, 0.038700) 14 O ( 0.000000, 0.000000, 0.000147) 15 O ( 0.000000, 0.000000, 0.022499) 16 O ( 0.000000, 0.000000, -0.010724) 17 O ( 0.000000, 0.000000, -0.010724) 18 O ( 0.000000, 0.000000, -0.007337) 19 O ( 0.000000, 0.000000, -0.000646) 20 O ( 0.000000, 0.000000, -0.001083) 21 O ( 0.000000, 0.000000, -0.001080) 22 O ( 0.000000, 0.000000, 0.009348) 23 O ( 0.000000, 0.000000, 0.049910) 24 O ( 0.000000, 0.000000, -0.000116) 25 O ( 0.000000, 0.000000, -0.000085) 26 O ( 0.000000, 0.000000, 0.054424) 27 O ( 0.000000, 0.000000, 0.053687) 28 O ( 0.000000, 0.000000, -0.002722) 29 O ( 0.000000, 0.000000, 0.024451) 30 O ( 0.000000, 0.000000, -0.011780) 31 O ( 0.000000, 0.000000, -0.011778) 32 O ( 0.000000, 0.000000, -0.010572) 33 O ( 0.000000, 0.000000, 0.001548) 34 O ( 0.000000, 0.000000, -0.000648) 35 O ( 0.000000, 0.000000, -0.000670) 36 O ( 0.000000, 0.000000, 0.086404) 37 O ( 0.000000, 0.000000, -0.013311) 38 O ( 0.000000, 0.000000, -0.000873) 39 O ( 0.000000, 0.000000, -0.000868) 40 O ( 0.000000, 0.000000, 0.083991) 41 O ( 0.000000, 0.000000, 0.001932) 42 O ( 0.000000, 0.000000, 0.002030) 43 O ( 0.000000, 0.000000, 0.139242) 44 O ( 0.000000, 0.000000, 0.141079) 45 O ( 0.000000, 0.000000, 0.135213) 46 Ru ( 0.000000, 0.000000, -0.176316) 47 Ru ( 0.000000, 0.000000, 0.579313) 48 Ru ( 0.000000, 0.000000, -0.067314) 49 Ru ( 0.000000, 0.000000, 0.032589) 50 Ru ( 0.000000, 0.000000, -0.002200) 51 Ru ( 0.000000, 0.000000, -0.203000) 52 Ru ( 0.000000, 0.000000, -0.030898) 53 Ru ( 0.000000, 0.000000, -0.038963) 54 Ru ( 0.000000, 0.000000, -0.153498) 55 Ru ( 0.000000, 0.000000, 0.557693) 56 Ru ( 0.000000, 0.000000, -0.076868) 57 Ru ( 0.000000, 0.000000, 0.044235) 58 Ru ( 0.000000, 0.000000, 0.072346) 59 Ru ( 0.000000, 0.000000, -0.117317) 60 Ru ( 0.000000, 0.000000, -0.173391) 61 Ru ( 0.000000, 0.000000, 0.567234) 62 Ru ( 0.000000, 0.000000, -0.080673) 63 Ru ( 0.000000, 0.000000, 0.030030) 64 Ru ( 0.000000, 0.000000, -0.079394) 65 Ru ( 0.000000, 0.000000, -0.007055) 66 Ru ( 0.000000, 0.000000, -0.022725) 67 O ( 0.000000, 0.000000, -0.027361) 68 O ( 0.000000, 0.000000, -0.023428) 69 O ( 0.000000, 0.000000, 0.038253) 70 Ni ( 0.000000, 0.000000, 0.031629) 71 Ni ( 0.000000, 0.000000, 0.654132) 72 Ni ( 0.000000, 0.000000, 1.247454) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.408256 Potential: -534.713703 External: +0.000000 XC: -382.840565 Entropy (-ST): -1.587939 Local: +23.781229 -------------------------- Free energy: -513.952721 Extrapolated: -513.158752 Dipole-layer corrected work functions: 5.651934, 6.362700 eV Spin contamination: 1.675893 electrons Fermi level: -6.00732 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19062 0.28737 -5.98318 0.14665 0 338 -6.10469 0.24195 -5.95294 0.12243 0 339 -6.07606 0.22180 -5.93708 0.11043 0 340 -6.04784 0.19998 -5.88745 0.07724 1 337 -6.15439 0.27106 -5.94772 0.11842 1 338 -6.11038 0.24568 -5.92761 0.10355 1 339 -6.09875 0.23796 -5.87732 0.07139 1 340 -6.01635 0.17419 -5.84678 0.05575 No gap Forces in eV/Ang: 0 O 0.00014 0.06867 -0.36098 1 O 0.00019 -0.00817 0.44652 2 O -0.48058 -0.00909 -0.67205 3 O 0.48075 -0.00894 -0.67176 4 O 0.00103 -0.01684 -0.07394 5 O -0.00028 0.06610 0.22149 6 O -0.03407 0.01762 -0.07899 7 O 0.03289 0.01537 -0.08274 8 O 0.01200 0.10892 0.17964 9 O -0.01013 -0.03421 0.05559 10 O -0.03806 0.03806 -0.06701 11 O 0.01804 0.03660 -0.07883 12 O 0.00660 0.00008 -0.00046 13 O -0.09271 -0.11021 0.10476 14 O -0.00032 -0.02580 -0.38393 15 O 0.00196 0.02153 0.38909 16 O -0.47342 0.00561 -0.66879 17 O 0.47370 0.00537 -0.66843 18 O -0.00015 0.00374 0.02181 19 O -0.00114 -0.06967 0.56427 20 O -0.05698 -0.01400 -0.04483 21 O 0.05495 -0.01232 -0.05020 22 O -0.00242 0.07204 0.07871 23 O 0.01334 0.01795 -0.04882 24 O -0.03422 -0.01848 -0.00750 25 O 0.03554 -0.02042 -0.00939 26 O -0.01047 0.07685 0.01761 27 O 0.02220 0.05141 0.01211 28 O -0.00003 -0.03886 -0.34899 29 O 0.00088 -0.00939 0.43530 30 O -0.46790 0.00241 -0.67326 31 O 0.46794 0.00239 -0.67312 32 O -0.00618 -0.03377 -0.04882 33 O 0.00150 0.02370 0.35602 34 O -0.02161 0.00501 -0.04743 35 O 0.02050 0.00583 -0.05007 36 O -0.00942 0.06686 -0.09696 37 O 0.00243 0.00486 0.03480 38 O 0.04765 0.01190 0.02783 39 O -0.07516 0.01904 0.02302 40 O -0.00615 0.03652 0.04225 41 O -0.04841 -0.00336 0.02883 42 O 0.10467 0.00205 0.04590 43 O 0.00020 0.00512 1.50446 44 O 0.00002 -0.00702 1.50500 45 O 0.00019 -0.00318 1.50366 46 Ru 0.00002 0.00872 1.65795 47 Ru -0.00068 0.01446 -2.46017 48 Ru -0.00064 0.00450 0.32872 49 Ru 0.00193 0.15679 -0.27134 50 Ru 0.01564 -0.05059 0.09865 51 Ru 0.01470 0.01040 0.06247 52 Ru -0.03252 0.05042 -0.24213 53 Ru -0.00796 -0.31249 -0.30811 54 Ru 0.00010 -0.00157 1.67354 55 Ru -0.00118 0.00082 -2.43336 56 Ru -0.00690 -0.05186 0.48421 57 Ru 0.00210 -0.05968 -0.29968 58 Ru 0.01290 0.04723 0.07749 59 Ru -0.00240 -0.04624 -0.01225 60 Ru 0.00004 -0.00827 1.64354 61 Ru -0.00050 -0.01517 -2.44863 62 Ru -0.00324 0.06719 0.35635 63 Ru 0.00025 -0.09974 -0.42776 64 Ru 0.00772 0.00219 0.11495 65 Ru -0.00011 0.00158 0.06466 66 Ru -0.02137 0.00561 -0.20358 67 O -0.01059 0.02294 0.20659 68 O 0.01930 0.03856 0.20298 69 O 0.10715 -0.07331 0.02955 70 Ni 0.01967 0.00549 -0.03350 71 Ni 0.01789 -0.04422 -0.05859 72 Ni -0.01781 -0.01762 -0.19125 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196962 0.018159 20.160145 ( 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 -0.009888 -0.059434 23.321356 ( 0.0000, 0.0000, 0.0000) 9 O 3.197503 0.011824 22.742529 ( 0.0000, 0.0000, 0.0000) 10 O 1.231225 1.567651 21.437924 ( 0.0000, 0.0000, 0.0000) 11 O 5.160791 1.568238 21.435164 ( 0.0000, 0.0000, 0.0000) 12 O -0.006870 -0.051039 25.760624 ( 0.0000, 0.0000, 0.0000) 13 O 4.437177 1.517585 24.755070 ( 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 3.195588 3.108285 20.171094 ( 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 -0.006132 3.070237 23.501528 ( 0.0000, 0.0000, 0.0000) 23 O 3.195787 3.111355 22.582673 ( 0.0000, 0.0000, 0.0000) 24 O 1.238616 4.660599 21.422443 ( 0.0000, 0.0000, 0.0000) 25 O 5.154294 4.661085 21.421233 ( 0.0000, 0.0000, 0.0000) 26 O 4.431231 4.696135 24.763043 ( 0.0000, 0.0000, 0.0000) 27 O 1.953487 4.696270 24.758572 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196316 6.219023 20.167527 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003249 6.276690 23.262224 ( 0.0000, 0.0000, 0.0000) 37 O 3.195489 6.214401 22.664110 ( 0.0000, 0.0000, 0.0000) 38 O 1.259398 7.791614 21.369421 ( 0.0000, 0.0000, 0.0000) 39 O 5.134073 7.790294 21.365924 ( 0.0000, 0.0000, 0.0000) 40 O -0.007568 6.268807 25.738143 ( 0.0000, 0.0000, 0.0000) 41 O 4.406759 7.731174 24.619137 ( 0.0000, 0.0000, 0.0000) 42 O 1.979536 7.731322 24.617512 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001855 0.008535 21.392264 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195901 1.523319 21.458375 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194034 -0.021183 24.963133 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004790 1.386014 24.606114 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001835 3.119956 21.472295 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196185 4.694419 21.441501 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001076 6.231843 21.421093 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196697 7.785047 21.468683 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191764 6.179769 25.047921 ( 0.0000, 0.0000, 0.0000) 67 O 3.185453 6.301071 26.715262 ( 0.0000, 0.0000, 0.0000) 68 O 3.191576 -0.118664 26.647798 ( 0.0000, 0.0000, 0.0000) 69 O 1.948816 1.514145 24.752162 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.005698 7.719049 24.579860 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.006213 4.803032 24.606218 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193900 3.128172 24.510096 ( 0.0000, 0.0000, 2.8000) 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 12:35:09 -1.86 +inf -515.775466 3 1 +2.7324 iter: 2 12:35:59 -1.11 -1.91 -699.639776 36 1 +0.5938 iter: 3 12:36:49 -1.39 -1.08 -515.421626 36 1 +2.6737 iter: 4 12:37:39 -1.67 -1.91 -514.980778 4 1 +2.5814 iter: 5 12:38:29 -2.71 -2.01 -513.316721 3 1 +3.0970 iter: 6 12:39:19 -3.26 -2.61 -513.233850 3 1 +3.2631 iter: 7 12:40:09 -3.50 -2.76 -513.260978 3 1 +3.6289 iter: 8 12:40:59 -3.54 -2.66 -513.259215 3 1 +3.6201 iter: 9 12:41:49 -3.82 -2.63 -513.210522 3 1 +3.5482 iter: 10 12:42:39 -3.85 -2.96 -513.194917 3 1 +3.5749 iter: 11 12:43:29 -4.48 -3.07 -513.177538 3 1 +3.6106 iter: 12 12:44:19 -4.99 -3.30 -513.176835 2 1 +3.6301 iter: 13 12:45:09 -5.06 -3.34 -513.175995 2 1 +3.6201 iter: 14 12:45:59 -4.99 -3.46 -513.175858 3 1 +3.6709 iter: 15 12:46:49 -4.99 -3.27 -513.176401 3 1 +3.6360 iter: 16 12:47:39 -5.29 -3.58 -513.172514 2 1 +3.6473 iter: 17 12:48:29 -5.68 -3.69 -513.175878 3 1 +3.6434 iter: 18 12:49:19 -5.82 -3.74 -513.173033 3 1 +3.6508 iter: 19 12:50:09 -6.07 -3.87 -513.174330 2 1 +3.6469 iter: 20 12:50:59 -6.38 -4.00 -513.173809 2 1 +3.6551 iter: 21 12:51:49 -6.71 -4.03 -513.174230 2 1 +3.6523 iter: 22 12:52:39 -6.94 -4.14 -513.174294 2 1 +3.6533 iter: 23 12:53:29 -6.48 -4.20 -513.175122 2 1 +3.6577 iter: 24 12:54:19 -6.61 -4.30 -513.173907 2 1 +3.6601 iter: 25 12:55:09 -6.62 -4.14 -513.175071 2 1 +3.6600 iter: 26 12:55:59 -6.96 -4.49 -513.174882 2 1 +3.6635 iter: 27 12:56:49 -7.15 -4.58 -513.175081 2 1 +3.6635 iter: 28 12:57:39 -7.43 -4.64 -513.175266 2 1 +3.6643 Converged after 28 iterations. Dipole moment: (-53.332755, -31.924603, -0.242068) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.656861) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001235) 1 O ( 0.000000, 0.000000, 0.025977) 2 O ( 0.000000, 0.000000, -0.010570) 3 O ( 0.000000, 0.000000, -0.010572) 4 O ( 0.000000, 0.000000, -0.021327) 5 O ( 0.000000, 0.000000, 0.000781) 6 O ( 0.000000, 0.000000, -0.001057) 7 O ( 0.000000, 0.000000, -0.001059) 8 O ( 0.000000, 0.000000, -0.005056) 9 O ( 0.000000, 0.000000, -0.010493) 10 O ( 0.000000, 0.000000, 0.001818) 11 O ( 0.000000, 0.000000, 0.001851) 12 O ( 0.000000, 0.000000, 0.016515) 13 O ( 0.000000, 0.000000, 0.038864) 14 O ( 0.000000, 0.000000, 0.000366) 15 O ( 0.000000, 0.000000, 0.022447) 16 O ( 0.000000, 0.000000, -0.010266) 17 O ( 0.000000, 0.000000, -0.010266) 18 O ( 0.000000, 0.000000, -0.007019) 19 O ( 0.000000, 0.000000, -0.000745) 20 O ( 0.000000, 0.000000, -0.001030) 21 O ( 0.000000, 0.000000, -0.001022) 22 O ( 0.000000, 0.000000, 0.009947) 23 O ( 0.000000, 0.000000, 0.048432) 24 O ( 0.000000, 0.000000, -0.000252) 25 O ( 0.000000, 0.000000, -0.000246) 26 O ( 0.000000, 0.000000, 0.056048) 27 O ( 0.000000, 0.000000, 0.055707) 28 O ( 0.000000, 0.000000, -0.002508) 29 O ( 0.000000, 0.000000, 0.024464) 30 O ( 0.000000, 0.000000, -0.011317) 31 O ( 0.000000, 0.000000, -0.011318) 32 O ( 0.000000, 0.000000, -0.011405) 33 O ( 0.000000, 0.000000, 0.001354) 34 O ( 0.000000, 0.000000, -0.000579) 35 O ( 0.000000, 0.000000, -0.000591) 36 O ( 0.000000, 0.000000, 0.086022) 37 O ( 0.000000, 0.000000, -0.012147) 38 O ( 0.000000, 0.000000, -0.000886) 39 O ( 0.000000, 0.000000, -0.000896) 40 O ( 0.000000, 0.000000, 0.079598) 41 O ( 0.000000, 0.000000, 0.001853) 42 O ( 0.000000, 0.000000, 0.001905) 43 O ( 0.000000, 0.000000, 0.137906) 44 O ( 0.000000, 0.000000, 0.139628) 45 O ( 0.000000, 0.000000, 0.133890) 46 Ru ( 0.000000, 0.000000, -0.170496) 47 Ru ( 0.000000, 0.000000, 0.573172) 48 Ru ( 0.000000, 0.000000, -0.065522) 49 Ru ( 0.000000, 0.000000, 0.031836) 50 Ru ( 0.000000, 0.000000, -0.001514) 51 Ru ( 0.000000, 0.000000, -0.202741) 52 Ru ( 0.000000, 0.000000, -0.029953) 53 Ru ( 0.000000, 0.000000, -0.037255) 54 Ru ( 0.000000, 0.000000, -0.148176) 55 Ru ( 0.000000, 0.000000, 0.551717) 56 Ru ( 0.000000, 0.000000, -0.075651) 57 Ru ( 0.000000, 0.000000, 0.043712) 58 Ru ( 0.000000, 0.000000, 0.070129) 59 Ru ( 0.000000, 0.000000, -0.117204) 60 Ru ( 0.000000, 0.000000, -0.167164) 61 Ru ( 0.000000, 0.000000, 0.560579) 62 Ru ( 0.000000, 0.000000, -0.078735) 63 Ru ( 0.000000, 0.000000, 0.029196) 64 Ru ( 0.000000, 0.000000, -0.077681) 65 Ru ( 0.000000, 0.000000, -0.005884) 66 Ru ( 0.000000, 0.000000, -0.023095) 67 O ( 0.000000, 0.000000, -0.027161) 68 O ( 0.000000, 0.000000, -0.023054) 69 O ( 0.000000, 0.000000, 0.038567) 70 Ni ( 0.000000, 0.000000, 0.029911) 71 Ni ( 0.000000, 0.000000, 0.647141) 72 Ni ( 0.000000, 0.000000, 1.254639) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +384.055570 Potential: -536.845178 External: +0.000000 XC: -383.381021 Entropy (-ST): -1.581733 Local: +23.786229 -------------------------- Free energy: -513.966133 Extrapolated: -513.175266 Dipole-layer corrected work functions: 5.651018, 6.385431 eV Spin contamination: 1.641413 electrons Fermi level: -6.01822 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.21440 0.29224 -5.99233 0.14521 0 338 -6.11710 0.24295 -5.96484 0.12321 0 339 -6.09704 0.22914 -5.94606 0.10901 0 340 -6.05761 0.19907 -5.89915 0.07771 1 337 -6.16620 0.27151 -5.95569 0.11619 1 338 -6.12202 0.24615 -5.93817 0.10330 1 339 -6.10611 0.23553 -5.89052 0.07268 1 340 -6.02986 0.17635 -5.85750 0.05566 No gap Forces in eV/Ang: 0 O 0.00012 0.07292 -0.36124 1 O 0.00021 -0.00723 0.44548 2 O -0.47853 -0.00923 -0.67335 3 O 0.47864 -0.00913 -0.67316 4 O 0.00098 -0.01971 -0.01055 5 O 0.00049 0.07051 0.18554 6 O -0.03284 0.01874 -0.07555 7 O 0.03236 0.01750 -0.07824 8 O 0.00702 0.00951 0.04187 9 O -0.00519 -0.02036 0.02417 10 O -0.00112 0.00979 -0.01686 11 O 0.00290 0.00850 -0.01549 12 O -0.00532 0.00674 -0.00341 13 O -0.02633 -0.01141 0.01179 14 O -0.00031 -0.02565 -0.38145 15 O 0.00115 0.01854 0.38469 16 O -0.47129 0.00602 -0.67063 17 O 0.47157 0.00587 -0.67040 18 O -0.00292 -0.00311 0.00146 19 O -0.00095 -0.04222 0.55510 20 O -0.05227 -0.01277 -0.04684 21 O 0.05118 -0.01182 -0.05092 22 O -0.00221 0.01980 0.03197 23 O 0.00423 0.00105 -0.00964 24 O -0.00767 -0.01369 0.00063 25 O 0.00869 -0.01303 -0.00610 26 O -0.00480 -0.00380 -0.01475 27 O 0.00787 0.00262 -0.01654 28 O -0.00011 -0.03494 -0.34818 29 O 0.00061 -0.00986 0.43474 30 O -0.46562 0.00220 -0.67478 31 O 0.46563 0.00219 -0.67471 32 O -0.00120 -0.00673 -0.01688 33 O 0.00129 0.04189 0.34779 34 O -0.01600 0.00782 -0.04882 35 O 0.01538 0.00836 -0.05077 36 O -0.00828 0.01739 -0.01916 37 O 0.00335 -0.00157 -0.00430 38 O 0.01540 0.00564 0.02236 39 O -0.01960 0.00917 0.02156 40 O -0.00489 0.00365 0.01545 41 O -0.00298 0.00538 0.01291 42 O 0.01692 0.00906 0.01315 43 O 0.00016 0.00506 1.50208 44 O 0.00005 -0.00763 1.50236 45 O 0.00012 -0.00357 1.50209 46 Ru 0.00008 0.00832 1.65541 47 Ru -0.00047 0.01489 -2.45776 48 Ru -0.00038 0.00101 0.31407 49 Ru 0.00035 0.15702 -0.25882 50 Ru 0.00447 -0.00177 0.01677 51 Ru 0.00330 -0.00811 0.01154 52 Ru -0.00867 0.00851 -0.02590 53 Ru -0.00239 -0.06452 -0.04771 54 Ru 0.00007 -0.00163 1.67002 55 Ru -0.00090 -0.00044 -2.43168 56 Ru -0.00356 -0.03704 0.46141 57 Ru 0.00108 -0.07119 -0.29578 58 Ru 0.00183 0.00981 0.02393 59 Ru -0.00004 -0.01280 -0.00060 60 Ru 0.00003 -0.00783 1.64077 61 Ru -0.00038 -0.01399 -2.44969 62 Ru -0.00196 0.06867 0.32721 63 Ru -0.00021 -0.10429 -0.43845 64 Ru 0.00146 -0.00117 0.02020 65 Ru 0.00001 0.00145 0.01439 66 Ru -0.00217 0.01111 -0.00500 67 O -0.01468 0.00305 0.02591 68 O 0.00089 -0.01829 0.00628 69 O 0.01822 0.01277 0.00194 70 Ni 0.00526 0.00952 0.00408 71 Ni 0.00541 -0.01302 -0.00880 72 Ni -0.00896 0.00369 -0.03548 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196999 0.017856 20.159720 ( 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 -0.009538 -0.059666 23.321161 ( 0.0000, 0.0000, 0.0000) 9 O 3.197371 0.012316 22.741911 ( 0.0000, 0.0000, 0.0000) 10 O 1.231008 1.568337 21.436831 ( 0.0000, 0.0000, 0.0000) 11 O 5.161044 1.568895 21.433970 ( 0.0000, 0.0000, 0.0000) 12 O -0.006645 -0.052368 25.758600 ( 0.0000, 0.0000, 0.0000) 13 O 4.437051 1.516460 24.754829 ( 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 3.195800 3.108710 20.170492 ( 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 -0.005888 3.070941 23.501599 ( 0.0000, 0.0000, 0.0000) 23 O 3.195910 3.111817 22.580539 ( 0.0000, 0.0000, 0.0000) 24 O 1.238485 4.661214 21.421986 ( 0.0000, 0.0000, 0.0000) 25 O 5.154618 4.661704 21.420902 ( 0.0000, 0.0000, 0.0000) 26 O 4.431458 4.696584 24.760244 ( 0.0000, 0.0000, 0.0000) 27 O 1.953244 4.696701 24.755691 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196401 6.219181 20.166670 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003179 6.278056 23.261119 ( 0.0000, 0.0000, 0.0000) 37 O 3.195370 6.214692 22.664956 ( 0.0000, 0.0000, 0.0000) 38 O 1.260167 7.792472 21.369952 ( 0.0000, 0.0000, 0.0000) 39 O 5.133219 7.791208 21.366445 ( 0.0000, 0.0000, 0.0000) 40 O -0.007824 6.269744 25.736867 ( 0.0000, 0.0000, 0.0000) 41 O 4.406654 7.732103 24.617741 ( 0.0000, 0.0000, 0.0000) 42 O 1.980257 7.732525 24.616491 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001752 0.008700 21.391997 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196044 1.523373 21.457528 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194032 -0.021190 24.963085 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004715 1.383843 24.603380 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001705 3.120778 21.472582 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196281 4.694961 21.440542 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001002 6.232552 21.420846 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196691 7.785276 21.469047 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191891 6.180104 25.044934 ( 0.0000, 0.0000, 0.0000) 67 O 3.185540 6.301641 26.712439 ( 0.0000, 0.0000, 0.0000) 68 O 3.192178 -0.117406 26.647959 ( 0.0000, 0.0000, 0.0000) 69 O 1.949359 1.513360 24.750897 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.005342 7.719447 24.578447 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.005974 4.803483 24.604502 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193754 3.128216 24.505163 ( 0.0000, 0.0000, 2.8000) 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 12:59:33 -3.33 +inf -513.395151 3 1 +3.7976 iter: 2 13:00:23 -2.12 -2.39 -537.747242 3 1 +2.4821 iter: 3 13:01:13 -2.24 -1.44 -513.318027 4 1 +2.4605 iter: 4 13:02:04 -2.84 -2.39 -513.170298 3 1 +3.2372 iter: 5 13:02:54 -3.29 -2.98 -513.179618 3 1 +3.4635 iter: 6 13:03:44 -3.63 -3.18 -513.174492 2 1 +3.5913 iter: 7 13:04:34 -4.06 -3.71 -513.174305 3 1 +3.6346 iter: 8 13:05:24 -4.63 -3.66 -513.186355 3 1 +3.6325 iter: 9 13:06:15 -5.12 -3.26 -513.177864 3 1 +3.6468 iter: 10 13:07:05 -5.55 -3.64 -513.177569 2 1 +3.6551 iter: 11 13:07:55 -5.72 -3.74 -513.175999 2 1 +3.6610 iter: 12 13:08:45 -5.91 -4.09 -513.175289 2 1 +3.6723 iter: 13 13:09:35 -6.18 -3.84 -513.176386 2 1 +3.6642 iter: 14 13:10:26 -6.62 -4.10 -513.176176 2 1 +3.6662 iter: 15 13:11:16 -6.85 -4.23 -513.175997 2 1 +3.6674 iter: 16 13:12:06 -6.81 -4.31 -513.175430 2 1 +3.6700 iter: 17 13:12:56 -6.79 -4.30 -513.175811 2 1 +3.6717 iter: 18 13:13:46 -7.32 -4.58 -513.175662 2 1 +3.6697 iter: 19 13:14:36 -7.39 -4.60 -513.175553 2 1 +3.6725 iter: 20 13:15:27 -7.84 -4.56 -513.175747 2 1 +3.6724 Converged after 20 iterations. Dipole moment: (-53.399751, -31.910125, -0.242828) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.668295) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001238) 1 O ( 0.000000, 0.000000, 0.026180) 2 O ( 0.000000, 0.000000, -0.010554) 3 O ( 0.000000, 0.000000, -0.010556) 4 O ( 0.000000, 0.000000, -0.021574) 5 O ( 0.000000, 0.000000, 0.000780) 6 O ( 0.000000, 0.000000, -0.001054) 7 O ( 0.000000, 0.000000, -0.001053) 8 O ( 0.000000, 0.000000, -0.005167) 9 O ( 0.000000, 0.000000, -0.010638) 10 O ( 0.000000, 0.000000, 0.001802) 11 O ( 0.000000, 0.000000, 0.001817) 12 O ( 0.000000, 0.000000, 0.016982) 13 O ( 0.000000, 0.000000, 0.038912) 14 O ( 0.000000, 0.000000, 0.000375) 15 O ( 0.000000, 0.000000, 0.022626) 16 O ( 0.000000, 0.000000, -0.010249) 17 O ( 0.000000, 0.000000, -0.010249) 18 O ( 0.000000, 0.000000, -0.007069) 19 O ( 0.000000, 0.000000, -0.000784) 20 O ( 0.000000, 0.000000, -0.001019) 21 O ( 0.000000, 0.000000, -0.001010) 22 O ( 0.000000, 0.000000, 0.009920) 23 O ( 0.000000, 0.000000, 0.048186) 24 O ( 0.000000, 0.000000, -0.000280) 25 O ( 0.000000, 0.000000, -0.000277) 26 O ( 0.000000, 0.000000, 0.056505) 27 O ( 0.000000, 0.000000, 0.056261) 28 O ( 0.000000, 0.000000, -0.002514) 29 O ( 0.000000, 0.000000, 0.024679) 30 O ( 0.000000, 0.000000, -0.011307) 31 O ( 0.000000, 0.000000, -0.011308) 32 O ( 0.000000, 0.000000, -0.011722) 33 O ( 0.000000, 0.000000, 0.001302) 34 O ( 0.000000, 0.000000, -0.000564) 35 O ( 0.000000, 0.000000, -0.000574) 36 O ( 0.000000, 0.000000, 0.086256) 37 O ( 0.000000, 0.000000, -0.012058) 38 O ( 0.000000, 0.000000, -0.000907) 39 O ( 0.000000, 0.000000, -0.000917) 40 O ( 0.000000, 0.000000, 0.082314) 41 O ( 0.000000, 0.000000, 0.001906) 42 O ( 0.000000, 0.000000, 0.001942) 43 O ( 0.000000, 0.000000, 0.137862) 44 O ( 0.000000, 0.000000, 0.139517) 45 O ( 0.000000, 0.000000, 0.133815) 46 Ru ( 0.000000, 0.000000, -0.170065) 47 Ru ( 0.000000, 0.000000, 0.573821) 48 Ru ( 0.000000, 0.000000, -0.065151) 49 Ru ( 0.000000, 0.000000, 0.031805) 50 Ru ( 0.000000, 0.000000, -0.001808) 51 Ru ( 0.000000, 0.000000, -0.205624) 52 Ru ( 0.000000, 0.000000, -0.030011) 53 Ru ( 0.000000, 0.000000, -0.038465) 54 Ru ( 0.000000, 0.000000, -0.147664) 55 Ru ( 0.000000, 0.000000, 0.552420) 56 Ru ( 0.000000, 0.000000, -0.075612) 57 Ru ( 0.000000, 0.000000, 0.043703) 58 Ru ( 0.000000, 0.000000, 0.070497) 59 Ru ( 0.000000, 0.000000, -0.119205) 60 Ru ( 0.000000, 0.000000, -0.166655) 61 Ru ( 0.000000, 0.000000, 0.561389) 62 Ru ( 0.000000, 0.000000, -0.078411) 63 Ru ( 0.000000, 0.000000, 0.028915) 64 Ru ( 0.000000, 0.000000, -0.078151) 65 Ru ( 0.000000, 0.000000, -0.005471) 66 Ru ( 0.000000, 0.000000, -0.023803) 67 O ( 0.000000, 0.000000, -0.027436) 68 O ( 0.000000, 0.000000, -0.023056) 69 O ( 0.000000, 0.000000, 0.038647) 70 Ni ( 0.000000, 0.000000, 0.030131) 71 Ni ( 0.000000, 0.000000, 0.649479) 72 Ni ( 0.000000, 0.000000, 1.261271) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +384.664747 Potential: -537.343465 External: +0.000000 XC: -383.492098 Entropy (-ST): -1.581264 Local: +23.785702 -------------------------- Free energy: -513.966379 Extrapolated: -513.175747 Dipole-layer corrected work functions: 5.650335, 6.387052 eV Spin contamination: 1.647571 electrons Fermi level: -6.01869 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.21779 0.29328 -5.99272 0.14514 0 338 -6.11772 0.24305 -5.96563 0.12346 0 339 -6.09933 0.23045 -5.94663 0.10909 0 340 -6.05879 0.19964 -5.89947 0.07762 1 337 -6.16637 0.27136 -5.95605 0.11611 1 338 -6.12344 0.24676 -5.93833 0.10308 1 339 -6.10631 0.23534 -5.88997 0.07211 1 340 -6.02957 0.17572 -5.85916 0.05621 No gap Forces in eV/Ang: 0 O 0.00014 0.07392 -0.35920 1 O 0.00021 -0.00708 0.44166 2 O -0.48016 -0.00915 -0.66966 3 O 0.48025 -0.00906 -0.66947 4 O 0.00000 -0.01569 -0.00346 5 O 0.00097 0.06810 0.17890 6 O -0.03443 0.01854 -0.07732 7 O 0.03388 0.01765 -0.07920 8 O 0.00455 0.00561 0.00547 9 O -0.00247 -0.01484 0.01490 10 O 0.00109 0.00605 -0.00177 11 O 0.00065 0.00456 0.00169 12 O -0.00142 -0.00152 0.01092 13 O -0.01224 -0.00078 -0.00485 14 O -0.00022 -0.02561 -0.37938 15 O 0.00106 0.01846 0.37977 16 O -0.47295 0.00614 -0.66691 17 O 0.47322 0.00601 -0.66670 18 O -0.00267 -0.00543 0.00116 19 O -0.00024 -0.03515 0.54928 20 O -0.05271 -0.01274 -0.04983 21 O 0.05166 -0.01210 -0.05329 22 O -0.00321 0.00118 0.02080 23 O 0.00267 -0.00628 -0.00238 24 O -0.00164 -0.00795 0.00054 25 O 0.00194 -0.00696 -0.00441 26 O -0.00332 -0.00213 -0.00173 27 O 0.00463 0.00243 0.00171 28 O -0.00005 -0.03444 -0.34656 29 O 0.00058 -0.01014 0.43057 30 O -0.46709 0.00201 -0.67122 31 O 0.46710 0.00200 -0.67116 32 O -0.00078 -0.00407 0.00370 33 O 0.00145 0.04852 0.34717 34 O -0.01698 0.00786 -0.05042 35 O 0.01637 0.00836 -0.05198 36 O -0.00772 0.00978 -0.00314 37 O 0.00283 0.00045 -0.01408 38 O 0.00049 0.00086 0.01913 39 O -0.00165 0.00422 0.02007 40 O -0.00286 -0.00267 0.00830 41 O -0.00256 0.00047 0.01994 42 O 0.00939 0.00351 0.02086 43 O 0.00014 0.00493 1.50778 44 O 0.00006 -0.00755 1.50807 45 O 0.00011 -0.00353 1.50794 46 Ru 0.00008 0.00841 1.66379 47 Ru -0.00042 0.01513 -2.45725 48 Ru -0.00056 -0.00166 0.30840 49 Ru 0.00046 0.15700 -0.26330 50 Ru 0.00153 -0.00069 0.01152 51 Ru 0.00182 -0.00269 0.00484 52 Ru -0.00381 0.00440 -0.00966 53 Ru -0.00275 0.00663 -0.00587 54 Ru 0.00006 -0.00149 1.67847 55 Ru -0.00083 -0.00060 -2.43132 56 Ru -0.00364 -0.03531 0.45279 57 Ru 0.00115 -0.07271 -0.30000 58 Ru 0.00017 -0.00389 0.01432 59 Ru 0.00047 -0.00450 -0.00436 60 Ru 0.00002 -0.00810 1.64918 61 Ru -0.00036 -0.01406 -2.44992 62 Ru -0.00192 0.07061 0.31821 63 Ru -0.00014 -0.10465 -0.44128 64 Ru 0.00006 0.00705 0.00111 65 Ru 0.00028 -0.01292 -0.00061 66 Ru 0.00094 0.00021 0.00963 67 O -0.01416 0.00241 0.01546 68 O -0.00193 -0.02180 0.00191 69 O 0.00354 0.01373 -0.00153 70 Ni 0.00275 -0.00084 0.00708 71 Ni 0.00250 -0.00908 0.00447 72 Ni -0.00537 0.00517 -0.00450 Writing to Ni-ACD34-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 60.730 60.729 0.1% | Symmetrize density: 0.001 0.001 0.0% | Forces: 387.480 387.480 0.8% | Hamiltonian: 16.556 0.014 0.0% | Atomic: 0.014 0.013 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.016 0.016 0.0% | Communicate: 8.411 8.411 0.0% | Hartree integrate/restrict: 0.119 0.119 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.742 1.430 0.0% | Communicate bwd 0: 0.459 0.459 0.0% | Communicate bwd 1: 0.445 0.445 0.0% | Communicate fwd 0: 0.411 0.411 0.0% | Communicate fwd 1: 0.464 0.464 0.0% | fft: 0.253 0.253 0.0% | fft2: 0.281 0.281 0.0% | XC 3D grid: 4.222 4.222 0.0% | vbar: 0.018 0.018 0.0% | LCAO initialization: 51.454 4.387 0.0% | LCAO eigensolver: 23.898 0.026 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 8.644 8.644 0.0% | Orbital Layouts: 15.161 15.161 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.067 0.067 0.0% | LCAO to grid: 19.791 19.791 0.0% | Set positions (LCAO WFS): 3.378 2.700 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.359 0.359 0.0% | mktci: 0.314 0.314 0.0% | Redistribute: 0.033 0.033 0.0% | SCF-cycle: 45890.428 1009.450 2.1% || Davidson: 44141.055 6945.614 14.5% |-----| Apply hamiltonian: 872.503 872.503 1.8% || Subspace diag: 6833.945 0.421 0.0% | calc_h_matrix: 2427.299 1699.606 3.6% || Apply hamiltonian: 727.693 727.693 1.5% || diagonalize: 377.043 377.043 0.8% | rotate_psi: 4029.181 4029.181 8.4% |--| calc. matrices: 17529.564 12445.798 26.0% |---------| Apply hamiltonian: 5083.766 5083.766 10.6% |---| diagonalize: 4010.310 4010.310 8.4% |--| rotate_psi: 7949.118 7949.118 16.6% |------| Density: 100.499 0.024 0.0% | Atomic density matrices: 14.472 14.472 0.0% | Mix: 4.523 4.523 0.0% | Multipole moments: 0.841 0.841 0.0% | Pseudo density: 80.639 80.615 0.2% | Symmetrize density: 0.024 0.024 0.0% | Hamiltonian: 470.499 0.428 0.0% | Atomic: 0.389 0.383 0.0% | XC Correction: 0.006 0.006 0.0% | Calculate atomic Hamiltonians: 0.459 0.459 0.0% | Communicate: 238.565 238.565 0.5% | Hartree integrate/restrict: 3.746 3.746 0.0% | Poisson: 107.553 41.312 0.1% | Communicate bwd 0: 13.308 13.308 0.0% | Communicate bwd 1: 12.806 12.806 0.0% | Communicate fwd 0: 11.683 11.683 0.0% | Communicate fwd 1: 13.072 13.072 0.0% | fft: 7.232 7.232 0.0% | fft2: 8.140 8.140 0.0% | XC 3D grid: 118.851 118.851 0.2% | vbar: 0.509 0.509 0.0% | Orthonormalize: 168.925 0.022 0.0% | calc_s_matrix: 29.357 29.357 0.1% | inverse-cholesky: 69.305 69.305 0.1% | projections: 0.005 0.005 0.0% | rotate_psi_s: 70.236 70.236 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1387.853 1387.853 2.9% || ------------------------------------------------------------------- Total: 47794.535 100.0% Memory usage: 514.54 MiB Date: Tue Jun 14 13:15:41 2022