___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node491.cluster Date: Fri Jun 10 21:24:24 2022 Arch: x86_64 Pid: 1748 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: -2810497.861378 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: 83.97 MiB Calculator: 229.67 MiB Density: 6.58 MiB Arrays: 2.10 MiB Localized functions: 3.90 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 221.27 MiB Arrays psit_nG: 145.20 MiB Eigensolver: 75.02 MiB Projections: 0.50 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 72 Number of atomic orbitals: 1314 Number of bands in calculation: 413 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 413 bands from LCAO basis set ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197716 0.002179 20.151778 ( 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 -0.001339 0.044394 23.356717 ( 0.0000, 0.0000, 0.0000) 9 O 3.197727 0.002319 22.720411 ( 0.0000, 0.0000, 0.0000) 10 O 1.240001 1.550511 21.413756 ( 0.0000, 0.0000, 0.0000) 11 O 5.155343 1.550756 21.413512 ( 0.0000, 0.0000, 0.0000) 12 O 0.000289 0.052084 25.847487 ( 0.0000, 0.0000, 0.0000) 13 O 4.405313 1.526987 24.731715 ( 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 3.105316 20.161406 ( 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 -0.000497 3.084682 23.382851 ( 0.0000, 0.0000, 0.0000) 23 O 3.197789 3.091673 22.587318 ( 0.0000, 0.0000, 0.0000) 24 O 1.233815 4.654516 21.419245 ( 0.0000, 0.0000, 0.0000) 25 O 5.161620 4.654592 21.418892 ( 0.0000, 0.0000, 0.0000) 26 O -0.000495 3.108489 25.779260 ( 0.0000, 0.0000, 0.0000) 27 O 4.413748 4.664711 24.751892 ( 0.0000, 0.0000, 0.0000) 28 O 1.980956 4.664697 24.751778 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197620 6.217902 20.159853 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000292 6.198877 23.387316 ( 0.0000, 0.0000, 0.0000) 38 O 3.197653 6.227935 22.582166 ( 0.0000, 0.0000, 0.0000) 39 O 1.249250 7.775281 21.421023 ( 0.0000, 0.0000, 0.0000) 40 O 5.146021 7.774926 21.420804 ( 0.0000, 0.0000, 0.0000) 41 O -0.000521 6.156808 25.928184 ( 0.0000, 0.0000, 0.0000) 42 O 4.400873 7.750525 24.713470 ( 0.0000, 0.0000, 0.0000) 43 O 1.992433 7.749607 24.712507 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000179 -0.009009 21.446580 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197703 1.519261 21.459768 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196373 -0.067120 25.021957 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000883 1.513989 24.708469 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000001 3.101553 21.441103 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197707 4.660132 21.419468 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000368 4.749605 24.792369 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000007 6.219513 21.458046 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197647 7.807094 21.455233 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197256 6.190166 24.526480 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197192 3.104266 24.569537 ( 0.0000, 0.0000, 2.8000) 70 O 1.988046 1.527636 24.729303 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000653 7.801996 24.663233 ( 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 21:26:26 +0.44 +inf -641.851583 3 1 +0.3570 iter: 2 21:27:27 -0.23 -1.11 -654.021362 32 1 +0.0022 iter: 3 21:28:27 -0.12 -1.10 -894.604674 36 1 +5.5641 iter: 4 21:29:27 -0.81 -0.85 -589.885690 37 1 +1.5913 iter: 5 21:30:27 -0.46 -1.16 -610.265250 33 1 +1.0664 iter: 6 21:31:27 -0.51 -1.18 -544.007356 33 1 +1.4223 iter: 7 21:32:27 -1.37 -1.25 -509.398873 4 1 +4.3512 iter: 8 21:33:27 -1.76 -1.50 -509.900855 3 1 +3.4371 iter: 9 21:34:27 -1.95 -1.50 -509.143256 4 1 +3.6762 iter: 10 21:35:27 -2.21 -1.52 -507.373668 3 1 +4.0609 iter: 11 21:36:27 -2.07 -1.58 -513.700446 4 1 +4.8869 iter: 12 21:37:26 -1.66 -1.52 -524.698981 36 1 +1.9837 iter: 13 21:38:25 -1.94 -1.42 -507.292097 4 1 +3.1987 iter: 14 21:39:25 -2.11 -1.76 -507.127788 3 1 +3.7466 iter: 15 21:40:25 -2.30 -1.86 -506.855893 4 1 +3.6367 iter: 16 21:41:25 -2.25 -2.03 -513.206043 3 1 +3.3907 iter: 17 21:42:24 -2.60 -1.64 -507.638268 2 1 +3.8116 iter: 18 21:43:24 -2.55 -1.99 -507.223020 3 1 +3.2529 iter: 19 21:44:24 -2.72 -2.21 -508.002754 3 1 +3.4994 iter: 20 21:45:23 -3.07 -1.94 -508.048390 3 1 +3.5890 iter: 21 21:46:23 -3.23 -1.95 -507.191263 3 1 +3.5561 iter: 22 21:47:22 -3.24 -2.12 -506.891899 3 1 +3.3322 iter: 23 21:48:23 -3.42 -2.42 -506.785780 3 1 +3.3656 iter: 24 21:49:22 -3.58 -2.49 -506.871740 3 1 +3.4953 iter: 25 21:50:22 -3.45 -2.34 -506.758496 3 1 +3.4494 iter: 26 21:51:22 -3.22 -2.63 -506.948453 3 1 +3.0823 iter: 27 21:52:23 -3.64 -2.50 -506.765498 3 1 +3.3349 iter: 28 21:53:22 -3.92 -2.82 -506.764945 3 1 +3.4059 iter: 29 21:54:22 -4.14 -2.93 -506.769973 3 1 +3.4476 iter: 30 21:55:22 -4.55 -2.97 -506.775527 2 1 +3.4110 iter: 31 21:56:22 -4.86 -3.20 -506.771578 2 1 +3.4532 iter: 32 21:57:22 -4.77 -3.15 -506.774195 3 1 +3.5087 iter: 33 21:58:22 -4.72 -3.10 -506.787909 2 1 +3.4644 iter: 34 21:59:22 -4.92 -3.29 -506.783234 3 1 +3.5129 iter: 35 22:00:22 -5.11 -3.46 -506.784259 3 1 +3.5853 iter: 36 22:01:22 -5.30 -3.28 -506.784628 2 1 +3.6344 iter: 37 22:02:22 -5.10 -3.32 -506.797324 3 1 +3.6600 iter: 38 22:03:22 -5.16 -3.62 -506.800005 3 1 +3.7247 iter: 39 22:04:22 -5.18 -3.67 -506.802146 2 1 +3.8082 iter: 40 22:05:22 -5.26 -3.55 -506.805592 2 1 +3.8584 iter: 41 22:06:22 -5.33 -3.64 -506.804231 3 1 +3.8840 iter: 42 22:07:22 -5.65 -3.65 -506.804913 2 1 +3.9054 iter: 43 22:08:22 -5.63 -3.63 -506.810585 2 1 +3.9463 iter: 44 22:09:22 -5.64 -3.66 -506.807408 2 1 +3.9759 iter: 45 22:10:22 -5.85 -3.53 -506.807605 2 1 +4.0055 iter: 46 22:11:21 -5.77 -3.42 -506.815679 3 1 +4.0548 iter: 47 22:12:22 -5.66 -3.52 -506.816415 2 1 +4.0800 iter: 48 22:13:22 -5.32 -3.57 -506.828866 3 1 +4.1677 iter: 49 22:14:21 -5.18 -3.52 -506.837482 2 1 +4.2326 iter: 50 22:15:21 -5.09 -3.73 -506.847338 3 1 +4.3045 iter: 51 22:16:21 -5.17 -3.77 -506.842366 3 1 +4.3440 iter: 52 22:17:21 -5.29 -3.73 -506.835439 2 1 +4.3157 iter: 53 22:18:21 -5.26 -3.64 -506.855901 2 1 +4.4015 iter: 54 22:19:21 -5.24 -3.69 -506.859087 2 1 +4.5088 iter: 55 22:20:22 -4.90 -3.62 -506.886486 3 1 +4.6749 iter: 56 22:21:21 -4.80 -3.78 -506.891836 2 1 +4.7852 iter: 57 22:22:21 -4.73 -3.62 -506.914375 2 1 +4.9557 iter: 58 22:23:22 -4.80 -3.50 -506.907628 2 1 +4.9874 iter: 59 22:24:22 -5.02 -3.39 -506.914180 3 1 +5.0542 iter: 60 22:25:21 -5.29 -3.38 -506.916732 3 1 +5.0607 iter: 61 22:26:21 -5.29 -3.44 -506.926780 3 1 +5.1102 iter: 62 22:27:21 -5.11 -3.43 -506.942797 3 1 +5.1966 iter: 63 22:28:22 -4.82 -3.59 -506.963045 3 1 +5.1972 iter: 64 22:29:21 -4.33 -3.15 -506.894551 3 1 +5.1201 iter: 65 22:30:22 -4.75 -3.39 -506.892565 3 1 +5.0445 iter: 66 22:31:22 -4.83 -3.29 -506.911354 3 1 +5.0179 iter: 67 22:32:22 -5.28 -3.68 -506.914783 3 1 +5.0107 iter: 68 22:33:22 -5.79 -3.64 -506.905546 3 1 +5.0020 iter: 69 22:34:22 -5.82 -3.67 -506.914577 3 1 +5.0288 iter: 70 22:35:21 -5.70 -3.67 -506.921623 2 1 +5.0608 iter: 71 22:36:21 -5.51 -3.67 -506.932371 2 1 +5.1261 iter: 72 22:37:21 -5.61 -3.67 -506.934046 2 1 +5.1697 iter: 73 22:38:22 -5.72 -3.68 -506.930883 2 1 +5.2038 iter: 74 22:39:21 -5.83 -3.51 -506.936687 2 1 +5.2056 iter: 75 22:40:21 -5.81 -3.67 -506.933573 2 1 +5.2017 iter: 76 22:41:22 -6.20 -3.60 -506.930738 2 1 +5.1910 iter: 77 22:42:21 -5.33 -3.66 -506.946833 3 1 +5.2621 iter: 78 22:43:22 -5.37 -3.64 -506.955109 2 1 +5.3236 iter: 79 22:44:21 -5.57 -3.63 -506.958378 2 1 +5.3123 iter: 80 22:45:22 -5.95 -3.44 -506.956396 2 1 +5.3314 iter: 81 22:46:22 -5.71 -3.57 -506.948536 2 1 +5.3242 iter: 82 22:47:22 -6.15 -3.61 -506.952987 2 1 +5.3404 iter: 83 22:48:22 -5.43 -3.59 -506.968653 2 1 +5.4026 iter: 84 22:49:22 -5.53 -3.55 -506.969163 2 1 +5.4546 iter: 85 22:50:22 -5.73 -3.55 -506.972233 2 1 +5.4837 iter: 86 22:51:22 -4.65 -3.55 -506.931268 3 1 +5.2992 iter: 87 22:52:22 -4.64 -3.48 -506.902885 2 1 +5.1358 iter: 88 22:53:21 -4.85 -3.58 -506.905001 2 1 +5.0647 iter: 89 22:54:21 -4.66 -3.61 -506.937559 2 1 +5.1694 iter: 90 22:55:21 -4.55 -3.67 -506.970437 2 1 +5.3374 iter: 91 22:56:20 -4.55 -3.58 -506.989575 2 1 +5.4868 iter: 92 22:57:21 -4.86 -3.56 -506.985247 2 1 +5.5662 iter: 93 22:58:20 -4.80 -3.49 -506.962251 3 1 +5.5029 iter: 94 22:59:20 -4.95 -3.47 -506.943448 2 1 +5.4158 iter: 95 23:00:19 -5.45 -3.44 -506.948549 2 1 +5.4011 iter: 96 23:01:20 -4.11 -3.43 -507.027785 2 1 +5.7032 iter: 97 23:02:19 -4.25 -3.54 -507.063464 2 1 +5.9003 iter: 98 23:03:19 -4.50 -3.31 -507.062511 2 1 +5.9539 iter: 99 23:04:19 -4.74 -3.29 -507.046329 2 1 +5.9408 iter: 100 23:05:22 -4.55 -3.36 -507.017319 3 1 +5.8574 iter: 101 23:06:22 -5.31 -3.42 -507.027939 2 1 +5.8679 iter: 102 23:07:22 -4.37 -3.46 -507.084318 3 1 +6.0415 iter: 103 23:08:22 -3.99 -3.28 -507.096722 3 1 +6.2691 iter: 104 23:09:22 -3.97 -3.38 -507.139443 3 1 +6.4419 iter: 105 23:10:22 -4.38 -3.30 -507.146317 2 1 +6.5025 iter: 106 23:11:22 -4.00 -3.27 -507.083824 3 1 +6.3076 iter: 107 23:12:22 -4.30 -3.38 -507.065576 2 1 +6.2222 iter: 108 23:13:22 -4.70 -3.45 -507.093483 3 1 +6.2656 iter: 109 23:14:22 -5.45 -3.49 -507.092369 2 1 +6.2494 iter: 110 23:15:22 -5.45 -3.46 -507.086253 2 1 +6.2538 iter: 111 23:16:22 -5.44 -3.62 -507.092752 2 1 +6.2793 iter: 112 23:17:21 -5.15 -3.63 -507.102930 2 1 +6.3431 iter: 113 23:18:21 -4.49 -3.69 -507.134741 2 1 +6.4691 iter: 114 23:19:21 -4.32 -3.56 -507.149861 2 1 +6.6356 iter: 115 23:20:21 -4.35 -3.79 -507.160874 2 1 +6.7325 iter: 116 23:21:21 -4.91 -3.77 -507.161186 2 1 +6.7511 iter: 117 23:22:21 -5.17 -3.71 -507.163829 2 1 +6.7748 iter: 118 23:23:21 -4.73 -3.73 -507.171231 2 1 +6.8549 iter: 119 23:24:22 -4.81 -3.76 -507.177563 2 1 +6.8727 iter: 120 23:25:21 -5.00 -3.67 -507.177781 2 1 +6.9076 iter: 121 23:26:21 -4.99 -3.80 -507.179409 2 1 +6.9560 iter: 122 23:27:21 -5.49 -3.72 -507.179405 2 1 +6.9580 iter: 123 23:28:21 -5.54 -3.71 -507.181212 2 1 +6.9396 iter: 124 23:29:21 -5.46 -3.89 -507.181978 2 1 +6.9152 iter: 125 23:30:21 -5.62 -4.05 -507.180898 2 1 +6.9005 iter: 126 23:31:21 -5.83 -3.82 -507.182627 2 1 +6.8731 iter: 127 23:32:21 -6.23 -4.16 -507.182809 2 1 +6.8664 iter: 128 23:33:21 -6.28 -4.18 -507.182438 2 1 +6.8549 iter: 129 23:34:20 -6.33 -4.30 -507.182330 2 1 +6.8432 iter: 130 23:35:19 -6.38 -4.39 -507.182322 2 1 +6.8273 iter: 131 23:36:19 -6.50 -4.48 -507.182552 2 1 +6.8167 iter: 132 23:37:19 -6.72 -4.46 -507.181908 2 1 +6.8151 iter: 133 23:38:19 -7.09 -4.38 -507.182401 2 1 +6.8120 iter: 134 23:39:19 -7.03 -4.55 -507.182650 2 1 +6.8076 iter: 135 23:40:19 -6.89 -4.58 -507.182847 2 1 +6.8034 iter: 136 23:41:19 -6.69 -4.49 -507.183293 2 1 +6.7926 iter: 137 23:42:19 -6.55 -4.61 -507.184064 2 1 +6.7856 iter: 138 23:43:18 -6.55 -4.58 -507.184046 2 1 +6.7795 iter: 139 23:44:18 -6.29 -4.69 -507.184981 2 1 +6.7621 iter: 140 23:45:18 -6.17 -4.63 -507.185200 2 1 +6.7505 iter: 141 23:46:18 -6.28 -4.74 -507.185454 2 1 +6.7435 iter: 142 23:47:18 -6.65 -4.72 -507.185532 2 1 +6.7413 iter: 143 23:48:18 -7.07 -4.72 -507.185512 2 1 +6.7415 iter: 144 23:49:18 -7.54 -4.73 -507.185561 2 1 +6.7413 Converged after 144 iterations. Dipole moment: (-59.411137, -47.871162, -0.105010) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.768184) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002028) 1 O ( 0.000000, 0.000000, 0.026924) 2 O ( 0.000000, 0.000000, -0.004709) 3 O ( 0.000000, 0.000000, -0.004710) 4 O ( 0.000000, 0.000000, -0.017068) 5 O ( 0.000000, 0.000000, -0.003184) 6 O ( 0.000000, 0.000000, -0.000339) 7 O ( 0.000000, 0.000000, -0.000339) 8 O ( 0.000000, 0.000000, 0.044219) 9 O ( 0.000000, 0.000000, 0.036073) 10 O ( 0.000000, 0.000000, 0.000900) 11 O ( 0.000000, 0.000000, 0.000932) 12 O ( 0.000000, 0.000000, -0.129431) 13 O ( 0.000000, 0.000000, 0.063509) 14 O ( 0.000000, 0.000000, 0.004004) 15 O ( 0.000000, 0.000000, 0.027013) 16 O ( 0.000000, 0.000000, -0.003956) 17 O ( 0.000000, 0.000000, -0.003956) 18 O ( 0.000000, 0.000000, -0.009375) 19 O ( 0.000000, 0.000000, -0.005659) 20 O ( 0.000000, 0.000000, -0.000386) 21 O ( 0.000000, 0.000000, -0.000385) 22 O ( 0.000000, 0.000000, 0.018569) 23 O ( 0.000000, 0.000000, 0.069312) 24 O ( 0.000000, 0.000000, 0.000335) 25 O ( 0.000000, 0.000000, 0.000329) 26 O ( 0.000000, 0.000000, 0.004700) 27 O ( 0.000000, 0.000000, 0.046818) 28 O ( 0.000000, 0.000000, 0.046762) 29 O ( 0.000000, 0.000000, 0.003900) 30 O ( 0.000000, 0.000000, 0.026811) 31 O ( 0.000000, 0.000000, -0.004285) 32 O ( 0.000000, 0.000000, -0.004286) 33 O ( 0.000000, 0.000000, -0.009482) 34 O ( 0.000000, 0.000000, -0.001702) 35 O ( 0.000000, 0.000000, -0.000354) 36 O ( 0.000000, 0.000000, -0.000355) 37 O ( 0.000000, 0.000000, 0.038701) 38 O ( 0.000000, 0.000000, 0.061606) 39 O ( 0.000000, 0.000000, -0.002139) 40 O ( 0.000000, 0.000000, -0.002133) 41 O ( 0.000000, 0.000000, -0.058847) 42 O ( 0.000000, 0.000000, 0.165227) 43 O ( 0.000000, 0.000000, 0.164946) 44 O ( 0.000000, 0.000000, 0.138814) 45 O ( 0.000000, 0.000000, 0.137965) 46 O ( 0.000000, 0.000000, 0.136597) 47 Ru ( 0.000000, 0.000000, -0.076225) 48 Ru ( 0.000000, 0.000000, 0.564270) 49 Ru ( 0.000000, 0.000000, -0.075398) 50 Ru ( 0.000000, 0.000000, 0.002776) 51 Ru ( 0.000000, 0.000000, -0.014651) 52 Ru ( 0.000000, 0.000000, -0.100260) 53 Ru ( 0.000000, 0.000000, 2.017536) 54 Ru ( 0.000000, 0.000000, -0.618215) 55 Ru ( 0.000000, 0.000000, -0.062471) 56 Ru ( 0.000000, 0.000000, 0.549080) 57 Ru ( 0.000000, 0.000000, -0.068883) 58 Ru ( 0.000000, 0.000000, 0.004556) 59 Ru ( 0.000000, 0.000000, 0.119713) 60 Ru ( 0.000000, 0.000000, -0.037976) 61 Ru ( 0.000000, 0.000000, -0.196817) 62 Ru ( 0.000000, 0.000000, -0.055056) 63 Ru ( 0.000000, 0.000000, 0.557832) 64 Ru ( 0.000000, 0.000000, -0.073739) 65 Ru ( 0.000000, 0.000000, 0.023956) 66 Ru ( 0.000000, 0.000000, -0.012096) 67 Ru ( 0.000000, 0.000000, -0.023916) 68 Ni ( 0.000000, 0.000000, 0.960375) 69 Ni ( 0.000000, 0.000000, 1.125068) 70 O ( 0.000000, 0.000000, 0.063217) 71 Ni ( 0.000000, 0.000000, 0.632695) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +378.219050 Potential: -528.025681 External: +0.000000 XC: -379.787315 Entropy (-ST): -1.664551 Local: +23.240661 -------------------------- Free energy: -508.017836 Extrapolated: -507.185561 Dipole-layer corrected work functions: 5.645970, 5.964560 eV Spin contamination: 2.061088 electrons Fermi level: -5.80526 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.02106 0.29880 -5.74810 0.12029 0 335 -5.97867 0.28331 -5.68980 0.07988 0 336 -5.94253 0.26594 -5.67882 0.07340 0 337 -5.87451 0.22217 -5.64177 0.05438 1 334 -6.01368 0.29645 -5.70041 0.08650 1 335 -5.96383 0.27667 -5.68182 0.07513 1 336 -5.93867 0.26384 -5.63249 0.05029 1 337 -5.87779 0.22459 -5.61624 0.04374 Gap: 0.022 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.00286 -0.34134 1 O -0.00000 0.00215 0.43382 2 O -0.47862 -0.00305 -0.67030 3 O 0.47861 -0.00306 -0.67030 4 O -0.00019 -0.02564 0.10171 5 O 0.00014 0.04785 0.54525 6 O -0.01655 0.01067 -0.07073 7 O 0.01658 0.01061 -0.07066 8 O -0.00035 -0.02778 -0.03742 9 O 0.00002 -0.08440 -0.61104 10 O -0.02978 -0.01321 -0.00577 11 O 0.02949 -0.01391 -0.00556 12 O 0.00064 0.07539 0.19637 13 O 0.26127 -0.34002 0.78123 14 O 0.00001 0.00071 -0.31670 15 O 0.00003 0.01393 0.39754 16 O -0.47742 0.00095 -0.66887 17 O 0.47742 0.00095 -0.66886 18 O 0.00012 -0.11849 -0.07842 19 O 0.00048 -0.01845 0.35743 20 O -0.04125 0.00010 -0.05590 21 O 0.04116 0.00006 -0.05598 22 O 0.00067 0.08647 -0.06862 23 O -0.00021 0.07990 0.11592 24 O 0.00520 0.00441 -0.00962 25 O -0.00519 0.00467 -0.00987 26 O 0.00063 -0.04041 0.18751 27 O 0.38305 0.06247 -0.02827 28 O -0.38599 0.06246 -0.03056 29 O 0.00001 -0.00085 -0.35097 30 O 0.00004 -0.01318 0.39015 31 O -0.47124 0.00168 -0.67323 32 O 0.47121 0.00168 -0.67323 33 O 0.00023 0.10540 -0.03399 34 O 0.00055 -0.02275 0.65806 35 O -0.01853 -0.00978 -0.06794 36 O 0.01850 -0.00967 -0.06791 37 O -0.00005 -0.06977 -0.02153 38 O 0.00036 -0.09922 -0.04294 39 O -0.04662 0.00536 0.01138 40 O 0.04655 0.00676 0.01153 41 O -0.00097 -0.17439 0.00996 42 O 0.37162 0.12634 0.76616 43 O -0.37290 0.13185 0.76793 44 O 0.00001 0.00194 1.52302 45 O 0.00000 -0.00605 1.51971 46 O -0.00001 0.00491 1.51846 47 Ru 0.00001 -0.00039 1.66079 48 Ru 0.00001 0.01016 -2.47255 49 Ru 0.00006 -0.00415 0.15124 50 Ru -0.00024 0.00476 -0.29254 51 Ru 0.00055 0.10386 -0.07844 52 Ru -0.00086 0.27086 0.16832 53 Ru 0.00095 0.18887 -2.71751 54 Ru -0.00012 0.23659 0.03433 55 Ru 0.00002 0.00185 1.65207 56 Ru -0.00003 0.00484 -2.44395 57 Ru -0.00012 -0.04306 0.29994 58 Ru -0.00011 0.01639 -0.26473 59 Ru -0.00008 -0.01052 0.03051 60 Ru 0.00014 -0.02950 -0.11376 61 Ru -0.00061 0.16563 -0.11313 62 Ru 0.00002 -0.00188 1.66142 63 Ru 0.00001 -0.01628 -2.46727 64 Ru -0.00012 0.04219 0.30431 65 Ru -0.00015 -0.03310 -0.32177 66 Ru -0.00032 -0.08030 0.00452 67 Ru -0.00016 -0.24247 0.15641 68 Ni -0.00140 -0.12753 0.05246 69 Ni 0.00004 0.18224 -0.12702 70 O -0.26171 -0.34195 0.78599 71 Ni -0.00159 -0.24782 0.08081 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197713 0.001812 20.153231 ( 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 -0.001344 0.043998 23.356182 ( 0.0000, 0.0000, 0.0000) 9 O 3.197727 0.001113 22.711681 ( 0.0000, 0.0000, 0.0000) 10 O 1.239576 1.550322 21.413673 ( 0.0000, 0.0000, 0.0000) 11 O 5.155764 1.550557 21.413432 ( 0.0000, 0.0000, 0.0000) 12 O 0.000299 0.053161 25.850292 ( 0.0000, 0.0000, 0.0000) 13 O 4.409045 1.522129 24.742875 ( 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 3.197658 3.103624 20.160286 ( 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 -0.000487 3.085918 23.381871 ( 0.0000, 0.0000, 0.0000) 23 O 3.197786 3.092815 22.588974 ( 0.0000, 0.0000, 0.0000) 24 O 1.233889 4.654579 21.419107 ( 0.0000, 0.0000, 0.0000) 25 O 5.161546 4.654658 21.418751 ( 0.0000, 0.0000, 0.0000) 26 O -0.000486 3.107912 25.781939 ( 0.0000, 0.0000, 0.0000) 27 O 4.419220 4.665604 24.751488 ( 0.0000, 0.0000, 0.0000) 28 O 1.975442 4.665590 24.751341 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197623 6.219408 20.159367 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000292 6.197881 23.387009 ( 0.0000, 0.0000, 0.0000) 38 O 3.197658 6.226518 22.581552 ( 0.0000, 0.0000, 0.0000) 39 O 1.248584 7.775358 21.421186 ( 0.0000, 0.0000, 0.0000) 40 O 5.146686 7.775022 21.420969 ( 0.0000, 0.0000, 0.0000) 41 O -0.000535 6.154316 25.928326 ( 0.0000, 0.0000, 0.0000) 42 O 4.406182 7.752330 24.724415 ( 0.0000, 0.0000, 0.0000) 43 O 1.987106 7.751491 24.723477 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000171 -0.007525 21.445460 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197691 1.523131 21.462173 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196387 -0.064422 24.983135 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000885 1.517369 24.708959 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000000 3.101402 21.441539 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197709 4.659710 21.417843 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000377 4.751971 24.790753 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000011 6.218366 21.458110 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197645 7.803630 21.457468 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197236 6.188345 24.527230 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197193 3.106869 24.567722 ( 0.0000, 0.0000, 2.8000) 70 O 1.984307 1.522751 24.740531 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000676 7.798456 24.664388 ( 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 23:51:39 -2.07 +inf -507.457236 3 1 +6.5386 iter: 2 23:52:39 -2.51 -2.70 -511.972735 3 1 +7.0461 iter: 3 23:53:40 -2.63 -1.74 -507.506610 3 1 +6.1898 iter: 4 23:54:39 -3.17 -2.45 -507.412399 3 1 +6.3716 iter: 5 23:55:40 -3.66 -2.77 -507.355600 3 1 +6.5318 iter: 6 23:56:40 -4.19 -3.18 -507.348576 2 1 +6.6588 iter: 7 23:57:41 -4.58 -3.28 -507.349191 2 1 +6.6610 iter: 8 23:58:40 -4.79 -3.39 -507.353890 2 1 +6.6232 iter: 9 23:59:41 -4.86 -3.44 -507.350829 2 1 +6.6412 iter: 10 00:00:40 -4.92 -3.67 -507.352951 2 1 +6.6245 iter: 11 00:01:41 -5.12 -3.55 -507.354218 2 1 +6.6304 iter: 12 00:02:40 -5.36 -3.64 -507.349536 2 1 +6.6500 iter: 13 00:03:41 -5.66 -3.88 -507.352965 2 1 +6.6373 iter: 14 00:04:40 -6.05 -3.84 -507.351019 2 1 +6.6475 iter: 15 00:05:40 -6.17 -4.12 -507.351001 2 1 +6.6460 iter: 16 00:06:40 -6.27 -4.21 -507.351259 2 1 +6.6451 iter: 17 00:07:41 -6.31 -4.29 -507.351230 2 1 +6.6419 iter: 18 00:08:40 -6.52 -4.38 -507.351546 2 1 +6.6360 iter: 19 00:09:41 -7.04 -4.52 -507.351808 2 1 +6.6353 iter: 20 00:10:40 -7.21 -4.62 -507.351091 2 1 +6.6397 iter: 21 00:11:41 -7.22 -4.27 -507.351809 2 1 +6.6342 iter: 22 00:12:40 -7.14 -4.67 -507.351869 2 1 +6.6329 iter: 23 00:13:41 -7.24 -4.84 -507.351837 2 1 +6.6332 iter: 24 00:14:40 -7.47 -4.77 -507.352040 2 1 +6.6308 Converged after 24 iterations. Dipole moment: (-59.412901, -48.021276, -0.111868) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.635495) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000827) 1 O ( 0.000000, 0.000000, 0.026588) 2 O ( 0.000000, 0.000000, -0.007026) 3 O ( 0.000000, 0.000000, -0.007027) 4 O ( 0.000000, 0.000000, -0.016208) 5 O ( 0.000000, 0.000000, -0.002847) 6 O ( 0.000000, 0.000000, -0.000490) 7 O ( 0.000000, 0.000000, -0.000489) 8 O ( 0.000000, 0.000000, 0.042415) 9 O ( 0.000000, 0.000000, 0.020429) 10 O ( 0.000000, 0.000000, 0.000899) 11 O ( 0.000000, 0.000000, 0.000932) 12 O ( 0.000000, 0.000000, -0.132822) 13 O ( 0.000000, 0.000000, 0.067311) 14 O ( 0.000000, 0.000000, 0.003099) 15 O ( 0.000000, 0.000000, 0.027068) 16 O ( 0.000000, 0.000000, -0.006039) 17 O ( 0.000000, 0.000000, -0.006038) 18 O ( 0.000000, 0.000000, -0.010412) 19 O ( 0.000000, 0.000000, -0.005207) 20 O ( 0.000000, 0.000000, -0.000637) 21 O ( 0.000000, 0.000000, -0.000635) 22 O ( 0.000000, 0.000000, 0.019288) 23 O ( 0.000000, 0.000000, 0.069437) 24 O ( 0.000000, 0.000000, 0.000393) 25 O ( 0.000000, 0.000000, 0.000386) 26 O ( 0.000000, 0.000000, 0.004309) 27 O ( 0.000000, 0.000000, 0.050149) 28 O ( 0.000000, 0.000000, 0.050089) 29 O ( 0.000000, 0.000000, 0.003190) 30 O ( 0.000000, 0.000000, 0.026811) 31 O ( 0.000000, 0.000000, -0.006511) 32 O ( 0.000000, 0.000000, -0.006512) 33 O ( 0.000000, 0.000000, -0.010139) 34 O ( 0.000000, 0.000000, -0.001168) 35 O ( 0.000000, 0.000000, -0.000495) 36 O ( 0.000000, 0.000000, -0.000497) 37 O ( 0.000000, 0.000000, 0.039168) 38 O ( 0.000000, 0.000000, 0.061802) 39 O ( 0.000000, 0.000000, -0.001896) 40 O ( 0.000000, 0.000000, -0.001892) 41 O ( 0.000000, 0.000000, -0.045969) 42 O ( 0.000000, 0.000000, 0.165788) 43 O ( 0.000000, 0.000000, 0.165541) 44 O ( 0.000000, 0.000000, 0.139920) 45 O ( 0.000000, 0.000000, 0.139501) 46 O ( 0.000000, 0.000000, 0.138053) 47 Ru ( 0.000000, 0.000000, -0.111770) 48 Ru ( 0.000000, 0.000000, 0.573731) 49 Ru ( 0.000000, 0.000000, -0.082690) 50 Ru ( 0.000000, 0.000000, 0.004481) 51 Ru ( 0.000000, 0.000000, -0.006491) 52 Ru ( 0.000000, 0.000000, -0.114098) 53 Ru ( 0.000000, 0.000000, 1.927961) 54 Ru ( 0.000000, 0.000000, -0.645957) 55 Ru ( 0.000000, 0.000000, -0.094454) 56 Ru ( 0.000000, 0.000000, 0.563635) 57 Ru ( 0.000000, 0.000000, -0.073535) 58 Ru ( 0.000000, 0.000000, 0.011147) 59 Ru ( 0.000000, 0.000000, 0.129734) 60 Ru ( 0.000000, 0.000000, -0.031131) 61 Ru ( 0.000000, 0.000000, -0.160549) 62 Ru ( 0.000000, 0.000000, -0.084483) 63 Ru ( 0.000000, 0.000000, 0.566840) 64 Ru ( 0.000000, 0.000000, -0.080422) 65 Ru ( 0.000000, 0.000000, 0.029488) 66 Ru ( 0.000000, 0.000000, -0.021786) 67 Ru ( 0.000000, 0.000000, -0.028213) 68 Ni ( 0.000000, 0.000000, 0.972732) 69 Ni ( 0.000000, 0.000000, 1.151592) 70 O ( 0.000000, 0.000000, 0.067053) 71 Ni ( 0.000000, 0.000000, 0.617814) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +379.387073 Potential: -529.027725 External: +0.000000 XC: -380.117083 Entropy (-ST): -1.655947 Local: +23.233668 -------------------------- Free energy: -508.180014 Extrapolated: -507.352040 Dipole-layer corrected work functions: 5.646394, 5.985792 eV Spin contamination: 2.179892 electrons Fermi level: -5.81609 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.02736 0.29738 -5.76326 0.12364 0 335 -5.98313 0.28054 -5.70123 0.08025 0 336 -5.94886 0.26349 -5.68890 0.07298 0 337 -5.89030 0.22582 -5.65433 0.05518 1 334 -6.03274 0.29907 -5.71315 0.08773 1 335 -5.97302 0.27590 -5.69068 0.07399 1 336 -5.95133 0.26484 -5.64306 0.05018 1 337 -5.88980 0.22546 -5.62599 0.04333 Gap: 0.030 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=332, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.00220 -0.34128 1 O 0.00000 0.00238 0.43588 2 O -0.47703 -0.00311 -0.66946 3 O 0.47702 -0.00313 -0.66946 4 O -0.00020 -0.01728 0.13016 5 O 0.00017 0.05392 0.53605 6 O -0.01623 0.00707 -0.07189 7 O 0.01626 0.00701 -0.07181 8 O -0.00026 -0.00526 -0.00812 9 O -0.00008 -0.06699 -0.32949 10 O -0.01259 -0.00258 0.00599 11 O 0.01228 -0.00319 0.00614 12 O 0.00039 0.09988 0.12297 13 O 0.17583 -0.25681 0.64662 14 O 0.00001 0.00197 -0.31718 15 O 0.00003 0.01678 0.39832 16 O -0.47744 0.00077 -0.66817 17 O 0.47743 0.00077 -0.66816 18 O 0.00014 -0.11524 -0.04639 19 O 0.00047 -0.01795 0.36068 20 O -0.04182 0.00085 -0.05156 21 O 0.04173 0.00081 -0.05164 22 O 0.00072 0.08641 -0.05447 23 O -0.00020 0.09122 0.14718 24 O 0.01264 -0.00294 -0.01566 25 O -0.01264 -0.00274 -0.01586 26 O 0.00142 -0.01267 0.13051 27 O 0.35275 0.06699 -0.05519 28 O -0.35877 0.06725 -0.05917 29 O 0.00001 -0.00070 -0.35122 30 O 0.00004 -0.01583 0.39004 31 O -0.46986 0.00187 -0.67238 32 O 0.46984 0.00188 -0.67238 33 O 0.00024 0.10077 -0.02015 34 O 0.00053 -0.02680 0.65938 35 O -0.01908 -0.00714 -0.06944 36 O 0.01905 -0.00705 -0.06940 37 O -0.00001 -0.06316 -0.03367 38 O 0.00026 -0.10392 0.03182 39 O -0.04031 -0.00017 0.02138 40 O 0.04041 0.00115 0.02160 41 O -0.00089 -0.11277 0.05711 42 O 0.29858 0.06211 0.69163 43 O -0.29269 0.06663 0.69001 44 O 0.00001 0.00199 1.52367 45 O 0.00000 -0.00524 1.52273 46 O -0.00001 0.00413 1.52130 47 Ru 0.00001 -0.00045 1.65942 48 Ru 0.00000 0.00686 -2.47162 49 Ru 0.00006 -0.00475 0.18193 50 Ru -0.00025 0.00387 -0.29416 51 Ru 0.00034 0.05264 -0.07169 52 Ru -0.00063 0.30501 0.01483 53 Ru 0.00055 0.17869 -2.62140 54 Ru -0.00022 0.09091 0.15490 55 Ru 0.00002 0.00208 1.65193 56 Ru -0.00002 0.00532 -2.44460 57 Ru -0.00010 -0.05433 0.28462 58 Ru -0.00011 0.01597 -0.26654 59 Ru -0.00012 0.00225 0.00517 60 Ru 0.00006 -0.02175 -0.11304 61 Ru -0.00069 0.09061 -0.09248 62 Ru 0.00002 -0.00202 1.66177 63 Ru 0.00001 -0.01334 -2.46581 64 Ru -0.00011 0.05140 0.29390 65 Ru -0.00016 -0.03293 -0.32281 66 Ru -0.00026 -0.04868 -0.01679 67 Ru -0.00011 -0.29642 -0.00525 68 Ni -0.00134 -0.08462 0.05781 69 Ni -0.00005 0.12881 -0.09016 70 O -0.17122 -0.25822 0.64148 71 Ni -0.00163 -0.14836 0.10860 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197710 0.001530 20.155128 ( 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 -0.001348 0.043861 23.355985 ( 0.0000, 0.0000, 0.0000) 9 O 3.197727 0.000055 22.705978 ( 0.0000, 0.0000, 0.0000) 10 O 1.239342 1.550256 21.413734 ( 0.0000, 0.0000, 0.0000) 11 O 5.155994 1.550482 21.413495 ( 0.0000, 0.0000, 0.0000) 12 O 0.000305 0.054610 25.852340 ( 0.0000, 0.0000, 0.0000) 13 O 4.411924 1.518032 24.753002 ( 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 3.197660 3.101872 20.159502 ( 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 -0.000477 3.087225 23.381011 ( 0.0000, 0.0000, 0.0000) 23 O 3.197783 3.094166 22.591121 ( 0.0000, 0.0000, 0.0000) 24 O 1.234061 4.654553 21.418886 ( 0.0000, 0.0000, 0.0000) 25 O 5.161374 4.654636 21.418527 ( 0.0000, 0.0000, 0.0000) 26 O -0.000467 3.107649 25.784059 ( 0.0000, 0.0000, 0.0000) 27 O 4.424635 4.666606 24.750722 ( 0.0000, 0.0000, 0.0000) 28 O 1.969944 4.666595 24.750519 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197627 6.220944 20.159027 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000293 6.196908 23.386530 ( 0.0000, 0.0000, 0.0000) 38 O 3.197662 6.224957 22.581843 ( 0.0000, 0.0000, 0.0000) 39 O 1.247958 7.775369 21.421484 ( 0.0000, 0.0000, 0.0000) 40 O 5.147313 7.775054 21.421270 ( 0.0000, 0.0000, 0.0000) 41 O -0.000548 6.152453 25.929070 ( 0.0000, 0.0000, 0.0000) 42 O 4.410886 7.753433 24.735069 ( 0.0000, 0.0000, 0.0000) 43 O 1.982473 7.752665 24.734116 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000165 -0.006598 21.444358 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197681 1.527658 21.462789 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196396 -0.061693 24.943229 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000888 1.519116 24.710995 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000002 3.101404 21.441682 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197710 4.659362 21.416131 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000387 4.753534 24.789301 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000015 6.217549 21.457911 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197643 7.799283 21.457801 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197216 6.186955 24.528091 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197192 3.108954 24.566264 ( 0.0000, 0.0000, 2.8000) 70 O 1.981486 1.518630 24.750606 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000700 7.795958 24.665960 ( 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 00:17:01 -2.07 +inf -507.726944 3 1 +6.3152 iter: 2 00:18:01 -2.21 -2.52 -522.476558 4 1 +4.6187 iter: 3 00:19:02 -2.27 -1.51 -507.658372 3 1 +5.4795 iter: 4 00:20:01 -2.87 -2.34 -507.604972 3 1 +5.9651 iter: 5 00:21:02 -3.35 -2.60 -507.502475 3 1 +6.3375 iter: 6 00:22:01 -3.82 -3.14 -507.506052 2 1 +6.4726 iter: 7 00:23:02 -4.20 -3.32 -507.502287 3 1 +6.5158 iter: 8 00:24:01 -4.51 -3.39 -507.511634 2 1 +6.4837 iter: 9 00:25:01 -4.77 -3.25 -507.510113 2 1 +6.5053 iter: 10 00:26:01 -5.14 -3.37 -507.503026 2 1 +6.5353 iter: 11 00:27:01 -4.93 -3.65 -507.526173 2 1 +6.4501 iter: 12 00:28:01 -5.04 -3.05 -507.517523 2 1 +6.4756 iter: 13 00:29:01 -5.25 -3.20 -507.511292 2 1 +6.4938 iter: 14 00:30:01 -5.42 -3.35 -507.508317 2 1 +6.5193 iter: 15 00:31:01 -5.64 -3.53 -507.505604 2 1 +6.5426 iter: 16 00:32:01 -5.75 -3.90 -507.503963 2 1 +6.5569 iter: 17 00:33:01 -6.18 -4.14 -507.505053 2 1 +6.5557 iter: 18 00:34:00 -6.27 -4.18 -507.504783 2 1 +6.5561 iter: 19 00:35:00 -6.38 -4.34 -507.504573 2 1 +6.5583 iter: 20 00:35:59 -6.71 -4.34 -507.505881 2 1 +6.5478 iter: 21 00:36:59 -6.87 -4.04 -507.504937 2 1 +6.5558 iter: 22 00:37:59 -6.87 -4.37 -507.504661 2 1 +6.5558 iter: 23 00:38:59 -7.07 -4.42 -507.504928 2 1 +6.5556 iter: 24 00:39:59 -7.06 -4.59 -507.505263 2 1 +6.5532 iter: 25 00:40:59 -7.02 -4.63 -507.505015 2 1 +6.5554 iter: 26 00:41:59 -7.00 -4.62 -507.505461 2 1 +6.5529 iter: 27 00:43:00 -7.19 -4.80 -507.505284 2 1 +6.5570 iter: 28 00:43:59 -7.43 -4.53 -507.505413 2 1 +6.5543 Converged after 28 iterations. Dipole moment: (-59.413777, -48.204766, -0.116847) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.553937) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000080) 1 O ( 0.000000, 0.000000, 0.026575) 2 O ( 0.000000, 0.000000, -0.008411) 3 O ( 0.000000, 0.000000, -0.008411) 4 O ( 0.000000, 0.000000, -0.015341) 5 O ( 0.000000, 0.000000, -0.002781) 6 O ( 0.000000, 0.000000, -0.000458) 7 O ( 0.000000, 0.000000, -0.000457) 8 O ( 0.000000, 0.000000, 0.041718) 9 O ( 0.000000, 0.000000, 0.003715) 10 O ( 0.000000, 0.000000, 0.000763) 11 O ( 0.000000, 0.000000, 0.000795) 12 O ( 0.000000, 0.000000, -0.132619) 13 O ( 0.000000, 0.000000, 0.071949) 14 O ( 0.000000, 0.000000, 0.002615) 15 O ( 0.000000, 0.000000, 0.027330) 16 O ( 0.000000, 0.000000, -0.007243) 17 O ( 0.000000, 0.000000, -0.007242) 18 O ( 0.000000, 0.000000, -0.010897) 19 O ( 0.000000, 0.000000, -0.004964) 20 O ( 0.000000, 0.000000, -0.000719) 21 O ( 0.000000, 0.000000, -0.000718) 22 O ( 0.000000, 0.000000, 0.019850) 23 O ( 0.000000, 0.000000, 0.070497) 24 O ( 0.000000, 0.000000, 0.000463) 25 O ( 0.000000, 0.000000, 0.000454) 26 O ( 0.000000, 0.000000, 0.004239) 27 O ( 0.000000, 0.000000, 0.053460) 28 O ( 0.000000, 0.000000, 0.053400) 29 O ( 0.000000, 0.000000, 0.002767) 30 O ( 0.000000, 0.000000, 0.027010) 31 O ( 0.000000, 0.000000, -0.007864) 32 O ( 0.000000, 0.000000, -0.007864) 33 O ( 0.000000, 0.000000, -0.010360) 34 O ( 0.000000, 0.000000, -0.000959) 35 O ( 0.000000, 0.000000, -0.000468) 36 O ( 0.000000, 0.000000, -0.000469) 37 O ( 0.000000, 0.000000, 0.040532) 38 O ( 0.000000, 0.000000, 0.062903) 39 O ( 0.000000, 0.000000, -0.001640) 40 O ( 0.000000, 0.000000, -0.001639) 41 O ( 0.000000, 0.000000, -0.037949) 42 O ( 0.000000, 0.000000, 0.166480) 43 O ( 0.000000, 0.000000, 0.166271) 44 O ( 0.000000, 0.000000, 0.141237) 45 O ( 0.000000, 0.000000, 0.140763) 46 O ( 0.000000, 0.000000, 0.139269) 47 Ru ( 0.000000, 0.000000, -0.133125) 48 Ru ( 0.000000, 0.000000, 0.580553) 49 Ru ( 0.000000, 0.000000, -0.086023) 50 Ru ( 0.000000, 0.000000, 0.005047) 51 Ru ( 0.000000, 0.000000, 0.000275) 52 Ru ( 0.000000, 0.000000, -0.127562) 53 Ru ( 0.000000, 0.000000, 1.824651) 54 Ru ( 0.000000, 0.000000, -0.653400) 55 Ru ( 0.000000, 0.000000, -0.112447) 56 Ru ( 0.000000, 0.000000, 0.570075) 57 Ru ( 0.000000, 0.000000, -0.071008) 58 Ru ( 0.000000, 0.000000, 0.014981) 59 Ru ( 0.000000, 0.000000, 0.131987) 60 Ru ( 0.000000, 0.000000, -0.019339) 61 Ru ( 0.000000, 0.000000, -0.142905) 62 Ru ( 0.000000, 0.000000, -0.101548) 63 Ru ( 0.000000, 0.000000, 0.573155) 64 Ru ( 0.000000, 0.000000, -0.079320) 65 Ru ( 0.000000, 0.000000, 0.031170) 66 Ru ( 0.000000, 0.000000, -0.025370) 67 Ru ( 0.000000, 0.000000, -0.040280) 68 Ni ( 0.000000, 0.000000, 0.994137) 69 Ni ( 0.000000, 0.000000, 1.185423) 70 O ( 0.000000, 0.000000, 0.071758) 71 Ni ( 0.000000, 0.000000, 0.618765) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +380.578662 Potential: -530.057977 External: +0.000000 XC: -380.430042 Entropy (-ST): -1.646238 Local: +23.227063 -------------------------- Free energy: -508.328532 Extrapolated: -507.505413 Dipole-layer corrected work functions: 5.646379, 6.000882 eV Spin contamination: 2.239039 electrons Fermi level: -5.82363 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03216 0.29649 -5.77271 0.12512 0 335 -5.98484 0.27790 -5.70989 0.08093 0 336 -5.95199 0.26102 -5.69522 0.07229 0 337 -5.90203 0.22885 -5.66356 0.05596 1 334 -6.04632 0.30088 -5.72256 0.08895 1 335 -5.98019 0.27572 -5.69629 0.07289 1 336 -5.96033 0.26563 -5.65362 0.05148 1 337 -5.89890 0.22659 -5.63346 0.04331 Gap: 0.030 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=332, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.00156 -0.34100 1 O 0.00001 0.00240 0.43750 2 O -0.47607 -0.00350 -0.66918 3 O 0.47607 -0.00352 -0.66917 4 O -0.00019 -0.01261 0.12371 5 O 0.00021 0.05573 0.53106 6 O -0.01610 0.00296 -0.07254 7 O 0.01613 0.00290 -0.07247 8 O -0.00024 0.01259 0.01015 9 O -0.00017 -0.05651 -0.03297 10 O -0.00155 0.00489 0.01292 11 O 0.00126 0.00439 0.01303 12 O 0.00018 0.11036 0.09577 13 O 0.15076 -0.20632 0.56133 14 O 0.00002 0.00297 -0.31680 15 O 0.00002 0.02048 0.39876 16 O -0.47687 0.00069 -0.66793 17 O 0.47687 0.00069 -0.66791 18 O 0.00013 -0.11360 -0.02051 19 O 0.00045 -0.01779 0.36346 20 O -0.04284 0.00138 -0.04657 21 O 0.04276 0.00134 -0.04663 22 O 0.00050 0.07689 -0.04175 23 O -0.00015 0.10401 0.15987 24 O 0.01750 -0.00537 -0.02361 25 O -0.01751 -0.00520 -0.02371 26 O 0.00184 -0.00982 0.09110 27 O 0.32502 0.06698 -0.08594 28 O -0.32674 0.06678 -0.08872 29 O 0.00001 -0.00068 -0.35105 30 O 0.00004 -0.01930 0.38972 31 O -0.46897 0.00230 -0.67202 32 O 0.46895 0.00230 -0.67202 33 O 0.00026 0.09473 -0.00918 34 O 0.00052 -0.02848 0.65941 35 O -0.01958 -0.00380 -0.07019 36 O 0.01955 -0.00371 -0.07016 37 O -0.00010 -0.06072 -0.03793 38 O 0.00021 -0.11260 0.06994 39 O -0.02835 -0.00680 0.02665 40 O 0.02847 -0.00563 0.02687 41 O -0.00083 -0.08100 0.07096 42 O 0.21469 0.01678 0.58156 43 O -0.21031 0.02773 0.58015 44 O 0.00002 0.00194 1.52216 45 O 0.00000 -0.00530 1.52399 46 O -0.00001 0.00428 1.52246 47 Ru 0.00001 -0.00057 1.65771 48 Ru -0.00000 0.00407 -2.47154 49 Ru 0.00006 -0.00487 0.21106 50 Ru -0.00026 0.00361 -0.29578 51 Ru 0.00017 0.03049 -0.06033 52 Ru -0.00047 0.30383 -0.08603 53 Ru 0.00189 0.14545 -2.58957 54 Ru -0.00009 0.00239 0.23623 55 Ru 0.00002 0.00207 1.65102 56 Ru -0.00001 0.00574 -2.44466 57 Ru -0.00009 -0.06794 0.26620 58 Ru -0.00012 0.01532 -0.26881 59 Ru -0.00013 0.00784 -0.00176 60 Ru -0.00000 -0.01337 -0.09008 61 Ru -0.00083 0.06646 -0.07232 62 Ru 0.00002 -0.00186 1.66110 63 Ru 0.00000 -0.01081 -2.46542 64 Ru -0.00011 0.06323 0.27788 65 Ru -0.00017 -0.03220 -0.32342 66 Ru -0.00019 -0.03263 -0.02477 67 Ru -0.00005 -0.31036 -0.10688 68 Ni -0.00101 -0.05676 0.07186 69 Ni 0.00001 0.10273 -0.05535 70 O -0.14499 -0.21557 0.56829 71 Ni -0.00137 -0.08443 0.13179 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197707 0.001288 20.156920 ( 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 -0.001352 0.043902 23.355960 ( 0.0000, 0.0000, 0.0000) 9 O 3.197725 -0.000910 22.703351 ( 0.0000, 0.0000, 0.0000) 10 O 1.239212 1.550263 21.413860 ( 0.0000, 0.0000, 0.0000) 11 O 5.156119 1.550480 21.413624 ( 0.0000, 0.0000, 0.0000) 12 O 0.000310 0.056157 25.854185 ( 0.0000, 0.0000, 0.0000) 13 O 4.414647 1.514386 24.762377 ( 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 3.197662 3.100123 20.158975 ( 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 -0.000468 3.088429 23.380275 ( 0.0000, 0.0000, 0.0000) 23 O 3.197781 3.095662 22.593388 ( 0.0000, 0.0000, 0.0000) 24 O 1.234282 4.654509 21.418577 ( 0.0000, 0.0000, 0.0000) 25 O 5.161154 4.654595 21.418216 ( 0.0000, 0.0000, 0.0000) 26 O -0.000443 3.107379 25.785807 ( 0.0000, 0.0000, 0.0000) 27 O 4.429799 4.667608 24.749624 ( 0.0000, 0.0000, 0.0000) 28 O 1.964751 4.667594 24.749382 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197631 6.222426 20.158795 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000294 6.195949 23.386015 ( 0.0000, 0.0000, 0.0000) 38 O 3.197666 6.223290 22.582480 ( 0.0000, 0.0000, 0.0000) 39 O 1.247461 7.775310 21.421832 ( 0.0000, 0.0000, 0.0000) 40 O 5.147812 7.775013 21.421621 ( 0.0000, 0.0000, 0.0000) 41 O -0.000561 6.150866 25.929915 ( 0.0000, 0.0000, 0.0000) 42 O 4.414730 7.754099 24.744594 ( 0.0000, 0.0000, 0.0000) 43 O 1.978672 7.753480 24.743633 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000161 -0.005853 21.443374 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197673 1.532152 21.462433 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196422 -0.059325 24.903299 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000889 1.520034 24.713836 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000004 3.101453 21.441780 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197710 4.659099 21.414679 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000399 4.754928 24.788049 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000019 6.216871 21.457646 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197642 7.794820 21.457163 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197199 6.185825 24.529116 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197193 3.110821 24.565157 ( 0.0000, 0.0000, 2.8000) 70 O 1.978826 1.514868 24.760086 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000722 7.794058 24.667778 ( 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 00:46:13 -2.09 +inf -508.034662 3 1 +6.0343 iter: 2 00:47:13 -1.95 -2.38 -539.527751 35 1 +1.4690 iter: 3 00:48:13 -2.04 -1.39 -507.652752 3 1 +4.8309 iter: 4 00:49:13 -2.68 -2.34 -507.727491 3 1 +5.7122 iter: 5 00:50:13 -3.23 -2.57 -507.643150 3 1 +6.1670 iter: 6 00:51:13 -3.61 -3.04 -507.647912 2 1 +6.3309 iter: 7 00:52:13 -4.01 -3.23 -507.642914 3 1 +6.4005 iter: 8 00:53:13 -4.35 -3.34 -507.650540 2 1 +6.3941 iter: 9 00:54:13 -4.59 -3.27 -507.652058 2 1 +6.4285 iter: 10 00:55:13 -5.04 -3.33 -507.644282 3 1 +6.4556 iter: 11 00:56:13 -4.87 -3.65 -507.674265 2 1 +6.3525 iter: 12 00:57:12 -5.02 -2.97 -507.661795 2 1 +6.3788 iter: 13 00:58:13 -5.13 -3.11 -507.651211 2 1 +6.4193 iter: 14 00:59:12 -5.36 -3.36 -507.649650 2 1 +6.4435 iter: 15 01:00:11 -5.50 -3.48 -507.645698 2 1 +6.4708 iter: 16 01:01:11 -5.68 -3.99 -507.644636 2 1 +6.4850 iter: 17 01:02:11 -6.12 -4.15 -507.645743 2 1 +6.4844 iter: 18 01:03:11 -6.38 -4.18 -507.645690 2 1 +6.4830 iter: 19 01:04:10 -6.50 -4.26 -507.645131 2 1 +6.4904 iter: 20 01:05:10 -6.71 -4.20 -507.645830 2 1 +6.4847 iter: 21 01:06:10 -7.00 -4.31 -507.645830 2 1 +6.4862 iter: 22 01:07:10 -6.79 -4.42 -507.645193 2 1 +6.4892 iter: 23 01:08:11 -7.11 -4.31 -507.645516 2 1 +6.4897 iter: 24 01:09:10 -7.14 -4.47 -507.645787 2 1 +6.4876 iter: 25 01:10:11 -7.18 -4.56 -507.645438 2 1 +6.4920 iter: 26 01:11:10 -7.09 -4.36 -507.645829 2 1 +6.4901 iter: 27 01:12:11 -7.09 -4.63 -507.646095 2 1 +6.4911 iter: 28 01:13:10 -7.23 -4.77 -507.645951 2 1 +6.4915 iter: 29 01:14:11 -7.15 -4.82 -507.646175 2 1 +6.4919 iter: 30 01:15:11 -7.38 -4.98 -507.646326 2 1 +6.4905 iter: 31 01:16:11 -7.91 -4.80 -507.646147 2 1 +6.4917 Converged after 31 iterations. Dipole moment: (-59.413598, -48.386999, -0.120518) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.488285) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000343) 1 O ( 0.000000, 0.000000, 0.026567) 2 O ( 0.000000, 0.000000, -0.009123) 3 O ( 0.000000, 0.000000, -0.009123) 4 O ( 0.000000, 0.000000, -0.014203) 5 O ( 0.000000, 0.000000, -0.002735) 6 O ( 0.000000, 0.000000, -0.000358) 7 O ( 0.000000, 0.000000, -0.000357) 8 O ( 0.000000, 0.000000, 0.041854) 9 O ( 0.000000, 0.000000, -0.008701) 10 O ( 0.000000, 0.000000, 0.000703) 11 O ( 0.000000, 0.000000, 0.000735) 12 O ( 0.000000, 0.000000, -0.129641) 13 O ( 0.000000, 0.000000, 0.076002) 14 O ( 0.000000, 0.000000, 0.002430) 15 O ( 0.000000, 0.000000, 0.027493) 16 O ( 0.000000, 0.000000, -0.007796) 17 O ( 0.000000, 0.000000, -0.007795) 18 O ( 0.000000, 0.000000, -0.010512) 19 O ( 0.000000, 0.000000, -0.004790) 20 O ( 0.000000, 0.000000, -0.000747) 21 O ( 0.000000, 0.000000, -0.000747) 22 O ( 0.000000, 0.000000, 0.020353) 23 O ( 0.000000, 0.000000, 0.072694) 24 O ( 0.000000, 0.000000, 0.000584) 25 O ( 0.000000, 0.000000, 0.000574) 26 O ( 0.000000, 0.000000, 0.002283) 27 O ( 0.000000, 0.000000, 0.056365) 28 O ( 0.000000, 0.000000, 0.056310) 29 O ( 0.000000, 0.000000, 0.002523) 30 O ( 0.000000, 0.000000, 0.027133) 31 O ( 0.000000, 0.000000, -0.008606) 32 O ( 0.000000, 0.000000, -0.008607) 33 O ( 0.000000, 0.000000, -0.009935) 34 O ( 0.000000, 0.000000, -0.000911) 35 O ( 0.000000, 0.000000, -0.000385) 36 O ( 0.000000, 0.000000, -0.000386) 37 O ( 0.000000, 0.000000, 0.042275) 38 O ( 0.000000, 0.000000, 0.064938) 39 O ( 0.000000, 0.000000, -0.001268) 40 O ( 0.000000, 0.000000, -0.001268) 41 O ( 0.000000, 0.000000, -0.035147) 42 O ( 0.000000, 0.000000, 0.165433) 43 O ( 0.000000, 0.000000, 0.165298) 44 O ( 0.000000, 0.000000, 0.142041) 45 O ( 0.000000, 0.000000, 0.141386) 46 O ( 0.000000, 0.000000, 0.139921) 47 Ru ( 0.000000, 0.000000, -0.145655) 48 Ru ( 0.000000, 0.000000, 0.584770) 49 Ru ( 0.000000, 0.000000, -0.087943) 50 Ru ( 0.000000, 0.000000, 0.005343) 51 Ru ( 0.000000, 0.000000, 0.006983) 52 Ru ( 0.000000, 0.000000, -0.128121) 53 Ru ( 0.000000, 0.000000, 1.701639) 54 Ru ( 0.000000, 0.000000, -0.647079) 55 Ru ( 0.000000, 0.000000, -0.120383) 56 Ru ( 0.000000, 0.000000, 0.572250) 57 Ru ( 0.000000, 0.000000, -0.066192) 58 Ru ( 0.000000, 0.000000, 0.016410) 59 Ru ( 0.000000, 0.000000, 0.130373) 60 Ru ( 0.000000, 0.000000, -0.006172) 61 Ru ( 0.000000, 0.000000, -0.145719) 62 Ru ( 0.000000, 0.000000, -0.110291) 63 Ru ( 0.000000, 0.000000, 0.577012) 64 Ru ( 0.000000, 0.000000, -0.075190) 65 Ru ( 0.000000, 0.000000, 0.030685) 66 Ru ( 0.000000, 0.000000, -0.021926) 67 Ru ( 0.000000, 0.000000, -0.046397) 68 Ni ( 0.000000, 0.000000, 1.012036) 69 Ni ( 0.000000, 0.000000, 1.215006) 70 O ( 0.000000, 0.000000, 0.075907) 71 Ni ( 0.000000, 0.000000, 0.628744) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +381.480128 Potential: -530.848049 External: +0.000000 XC: -380.683345 Entropy (-ST): -1.637847 Local: +23.224043 -------------------------- Free energy: -508.465071 Extrapolated: -507.646147 Dipole-layer corrected work functions: 5.646341, 6.011983 eV Spin contamination: 2.250628 electrons Fermi level: -5.82916 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03529 0.29569 -5.77881 0.12558 0 335 -5.98491 0.27533 -5.71653 0.08161 0 336 -5.95367 0.25882 -5.70028 0.07202 0 337 -5.91226 0.23219 -5.66967 0.05623 1 334 -6.05328 0.30130 -5.72947 0.08985 1 335 -5.98583 0.27577 -5.70109 0.07248 1 336 -5.96738 0.26645 -5.66644 0.05474 1 337 -5.90481 0.22686 -5.64002 0.04370 Gap: 0.028 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=332, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.00103 -0.34097 1 O 0.00001 0.00241 0.43611 2 O -0.47610 -0.00391 -0.66932 3 O 0.47610 -0.00392 -0.66932 4 O -0.00019 -0.00870 0.10109 5 O 0.00024 0.05532 0.52768 6 O -0.01551 -0.00105 -0.07370 7 O 0.01554 -0.00110 -0.07363 8 O -0.00025 0.02826 0.02896 9 O -0.00030 -0.04527 0.25345 10 O 0.01059 0.01071 0.01831 11 O -0.01086 0.01031 0.01838 12 O -0.00029 0.10830 0.08123 13 O 0.11362 -0.12688 0.43689 14 O 0.00002 0.00403 -0.31663 15 O 0.00002 0.02438 0.39730 16 O -0.47689 0.00062 -0.66798 17 O 0.47689 0.00061 -0.66797 18 O 0.00013 -0.10159 0.00538 19 O 0.00044 -0.01804 0.36648 20 O -0.04455 0.00178 -0.04141 21 O 0.04447 0.00175 -0.04146 22 O 0.00027 0.06387 -0.02878 23 O -0.00018 0.11225 0.15668 24 O 0.01997 -0.00695 -0.03104 25 O -0.01997 -0.00682 -0.03101 26 O 0.00201 -0.00756 0.06326 27 O 0.25682 0.06390 -0.10071 28 O -0.25320 0.06419 -0.10073 29 O 0.00001 -0.00102 -0.35117 30 O 0.00004 -0.02299 0.38768 31 O -0.46900 0.00273 -0.67209 32 O 0.46897 0.00273 -0.67210 33 O 0.00021 0.07949 0.00329 34 O 0.00051 -0.02858 0.65875 35 O -0.01953 -0.00053 -0.07146 36 O 0.01950 -0.00045 -0.07143 37 O -0.00014 -0.05451 -0.04137 38 O 0.00016 -0.12167 0.09412 39 O -0.01522 -0.01179 0.02989 40 O 0.01529 -0.01083 0.03004 41 O -0.00063 -0.05985 0.08121 42 O 0.14887 -0.00546 0.49950 43 O -0.15345 0.00428 0.49546 44 O 0.00002 0.00186 1.52083 45 O 0.00000 -0.00558 1.52563 46 O -0.00001 0.00468 1.52394 47 Ru 0.00001 -0.00067 1.65660 48 Ru -0.00001 0.00162 -2.47085 49 Ru 0.00005 -0.00468 0.23860 50 Ru -0.00026 0.00372 -0.29766 51 Ru 0.00004 0.01752 -0.04504 52 Ru -0.00028 0.27328 -0.16233 53 Ru 0.00274 0.10151 -2.56167 54 Ru 0.00010 -0.05617 0.29266 55 Ru 0.00002 0.00208 1.65048 56 Ru -0.00000 0.00604 -2.44391 57 Ru -0.00008 -0.08241 0.24769 58 Ru -0.00013 0.01436 -0.27129 59 Ru -0.00014 0.01084 -0.00055 60 Ru -0.00002 -0.00807 -0.06292 61 Ru -0.00088 0.04866 -0.05351 62 Ru 0.00002 -0.00173 1.66056 63 Ru -0.00000 -0.00853 -2.46454 64 Ru -0.00010 0.07590 0.26042 65 Ru -0.00018 -0.03107 -0.32392 66 Ru -0.00013 -0.02164 -0.02641 67 Ru 0.00003 -0.29181 -0.17856 68 Ni -0.00074 -0.03313 0.08648 69 Ni 0.00011 0.08139 -0.02140 70 O -0.10902 -0.13667 0.44504 71 Ni -0.00123 -0.03726 0.14475 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197704 0.001076 20.158429 ( 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 -0.001357 0.044077 23.356099 ( 0.0000, 0.0000, 0.0000) 9 O 3.197721 -0.001783 22.703330 ( 0.0000, 0.0000, 0.0000) 10 O 1.239190 1.550315 21.414027 ( 0.0000, 0.0000, 0.0000) 11 O 5.156137 1.550525 21.413792 ( 0.0000, 0.0000, 0.0000) 12 O 0.000309 0.057643 25.855989 ( 0.0000, 0.0000, 0.0000) 13 O 4.417070 1.511502 24.770594 ( 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 3.197664 3.098505 20.158676 ( 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 -0.000463 3.089498 23.379655 ( 0.0000, 0.0000, 0.0000) 23 O 3.197778 3.097229 22.595572 ( 0.0000, 0.0000, 0.0000) 24 O 1.234516 4.654457 21.418198 ( 0.0000, 0.0000, 0.0000) 25 O 5.160919 4.654546 21.417836 ( 0.0000, 0.0000, 0.0000) 26 O -0.000420 3.107100 25.787360 ( 0.0000, 0.0000, 0.0000) 27 O 4.434249 4.668573 24.748428 ( 0.0000, 0.0000, 0.0000) 28 O 1.960333 4.668563 24.748178 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197634 6.223747 20.158678 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000296 6.195048 23.385477 ( 0.0000, 0.0000, 0.0000) 38 O 3.197670 6.221527 22.583265 ( 0.0000, 0.0000, 0.0000) 39 O 1.247091 7.775208 21.422201 ( 0.0000, 0.0000, 0.0000) 40 O 5.148182 7.774928 21.421992 ( 0.0000, 0.0000, 0.0000) 41 O -0.000572 6.149403 25.930814 ( 0.0000, 0.0000, 0.0000) 42 O 4.418030 7.754649 24.753458 ( 0.0000, 0.0000, 0.0000) 43 O 1.975303 7.754155 24.752459 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000158 -0.005168 21.442541 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197666 1.536267 21.461499 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196456 -0.057404 24.863345 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000889 1.520564 24.717098 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000006 3.101516 21.441932 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197711 4.658875 21.413504 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000411 4.756237 24.786959 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000022 6.216260 21.457397 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197641 7.790640 21.456012 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197185 6.184878 24.530292 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197194 3.112543 24.564351 ( 0.0000, 0.0000, 2.8000) 70 O 1.976446 1.511874 24.768411 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000742 7.792497 24.669690 ( 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 01:18:26 -2.11 +inf -508.034250 3 1 +6.1413 iter: 2 01:19:26 -2.13 -2.48 -528.113730 3 1 +3.5186 iter: 3 01:20:27 -2.19 -1.46 -507.795347 3 1 +5.2870 iter: 4 01:21:27 -2.82 -2.40 -507.854980 3 1 +5.8731 iter: 5 01:22:27 -3.32 -2.63 -507.776552 3 1 +6.2202 iter: 6 01:23:26 -3.77 -3.14 -507.780186 2 1 +6.3340 iter: 7 01:24:28 -4.18 -3.28 -507.775657 3 1 +6.3744 iter: 8 01:25:28 -4.53 -3.39 -507.778192 2 1 +6.3706 iter: 9 01:26:28 -4.72 -3.37 -507.780957 2 1 +6.4002 iter: 10 01:27:28 -5.08 -3.40 -507.774086 3 1 +6.4206 iter: 11 01:28:29 -4.94 -3.68 -507.802953 2 1 +6.3169 iter: 12 01:29:30 -5.02 -2.98 -507.787121 2 1 +6.3547 iter: 13 01:30:30 -5.18 -3.20 -507.779436 2 1 +6.3891 iter: 14 01:31:30 -5.47 -3.47 -507.780315 2 1 +6.3998 iter: 15 01:32:30 -5.64 -3.46 -507.776539 2 1 +6.4200 iter: 16 01:33:30 -5.73 -3.90 -507.775049 2 1 +6.4364 iter: 17 01:34:30 -6.14 -4.17 -507.776506 2 1 +6.4313 iter: 18 01:35:30 -6.36 -4.04 -507.775597 2 1 +6.4368 iter: 19 01:36:30 -6.44 -4.32 -507.775704 2 1 +6.4343 iter: 20 01:37:30 -6.83 -4.32 -507.776075 2 1 +6.4371 iter: 21 01:38:30 -6.83 -4.36 -507.776154 2 1 +6.4358 iter: 22 01:39:30 -6.67 -4.48 -507.775256 2 1 +6.4415 iter: 23 01:40:30 -6.92 -4.23 -507.775790 2 1 +6.4384 iter: 24 01:41:30 -7.28 -4.62 -507.775739 2 1 +6.4388 iter: 25 01:42:30 -7.43 -4.56 -507.775868 2 1 +6.4380 Converged after 25 iterations. Dipole moment: (-59.413247, -48.556014, -0.124567) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.435411) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000571) 1 O ( 0.000000, 0.000000, 0.026720) 2 O ( 0.000000, 0.000000, -0.009415) 3 O ( 0.000000, 0.000000, -0.009415) 4 O ( 0.000000, 0.000000, -0.013101) 5 O ( 0.000000, 0.000000, -0.002610) 6 O ( 0.000000, 0.000000, -0.000262) 7 O ( 0.000000, 0.000000, -0.000260) 8 O ( 0.000000, 0.000000, 0.041953) 9 O ( 0.000000, 0.000000, -0.014986) 10 O ( 0.000000, 0.000000, 0.000729) 11 O ( 0.000000, 0.000000, 0.000761) 12 O ( 0.000000, 0.000000, -0.124537) 13 O ( 0.000000, 0.000000, 0.077979) 14 O ( 0.000000, 0.000000, 0.002337) 15 O ( 0.000000, 0.000000, 0.027719) 16 O ( 0.000000, 0.000000, -0.007978) 17 O ( 0.000000, 0.000000, -0.007977) 18 O ( 0.000000, 0.000000, -0.009596) 19 O ( 0.000000, 0.000000, -0.004667) 20 O ( 0.000000, 0.000000, -0.000791) 21 O ( 0.000000, 0.000000, -0.000792) 22 O ( 0.000000, 0.000000, 0.020769) 23 O ( 0.000000, 0.000000, 0.075060) 24 O ( 0.000000, 0.000000, 0.000640) 25 O ( 0.000000, 0.000000, 0.000629) 26 O ( 0.000000, 0.000000, 0.001125) 27 O ( 0.000000, 0.000000, 0.058128) 28 O ( 0.000000, 0.000000, 0.058085) 29 O ( 0.000000, 0.000000, 0.002348) 30 O ( 0.000000, 0.000000, 0.027348) 31 O ( 0.000000, 0.000000, -0.008961) 32 O ( 0.000000, 0.000000, -0.008962) 33 O ( 0.000000, 0.000000, -0.009175) 34 O ( 0.000000, 0.000000, -0.000899) 35 O ( 0.000000, 0.000000, -0.000305) 36 O ( 0.000000, 0.000000, -0.000307) 37 O ( 0.000000, 0.000000, 0.043507) 38 O ( 0.000000, 0.000000, 0.066864) 39 O ( 0.000000, 0.000000, -0.000889) 40 O ( 0.000000, 0.000000, -0.000890) 41 O ( 0.000000, 0.000000, -0.035559) 42 O ( 0.000000, 0.000000, 0.162291) 43 O ( 0.000000, 0.000000, 0.162230) 44 O ( 0.000000, 0.000000, 0.141712) 45 O ( 0.000000, 0.000000, 0.140969) 46 O ( 0.000000, 0.000000, 0.139563) 47 Ru ( 0.000000, 0.000000, -0.151493) 48 Ru ( 0.000000, 0.000000, 0.585082) 49 Ru ( 0.000000, 0.000000, -0.089093) 50 Ru ( 0.000000, 0.000000, 0.006205) 51 Ru ( 0.000000, 0.000000, 0.010445) 52 Ru ( 0.000000, 0.000000, -0.116692) 53 Ru ( 0.000000, 0.000000, 1.585444) 54 Ru ( 0.000000, 0.000000, -0.629818) 55 Ru ( 0.000000, 0.000000, -0.122293) 56 Ru ( 0.000000, 0.000000, 0.570861) 57 Ru ( 0.000000, 0.000000, -0.062319) 58 Ru ( 0.000000, 0.000000, 0.017056) 59 Ru ( 0.000000, 0.000000, 0.126068) 60 Ru ( 0.000000, 0.000000, 0.003286) 61 Ru ( 0.000000, 0.000000, -0.155298) 62 Ru ( 0.000000, 0.000000, -0.113883) 63 Ru ( 0.000000, 0.000000, 0.577111) 64 Ru ( 0.000000, 0.000000, -0.071388) 65 Ru ( 0.000000, 0.000000, 0.029956) 66 Ru ( 0.000000, 0.000000, -0.016695) 67 Ru ( 0.000000, 0.000000, -0.043599) 68 Ni ( 0.000000, 0.000000, 1.022070) 69 Ni ( 0.000000, 0.000000, 1.234487) 70 O ( 0.000000, 0.000000, 0.077951) 71 Ni ( 0.000000, 0.000000, 0.637244) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +382.059689 Potential: -531.373105 External: +0.000000 XC: -380.869336 Entropy (-ST): -1.633598 Local: +23.223684 -------------------------- Free energy: -508.592667 Extrapolated: -507.775868 Dipole-layer corrected work functions: 5.646867, 6.024791 eV Spin contamination: 2.212620 electrons Fermi level: -5.83583 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03900 0.29469 -5.78515 0.12532 0 335 -5.98652 0.27287 -5.72383 0.08201 0 336 -5.95685 0.25678 -5.70696 0.07203 0 337 -5.92609 0.23717 -5.67591 0.05603 1 334 -6.05783 0.30068 -5.73688 0.09033 1 335 -5.99200 0.27553 -5.70774 0.07247 1 336 -5.97513 0.26702 -5.68288 0.05936 1 337 -5.91040 0.22608 -5.64759 0.04404 Gap: 0.018 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=332, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.00055 -0.34127 1 O 0.00001 0.00248 0.43376 2 O -0.47517 -0.00413 -0.67034 3 O 0.47517 -0.00415 -0.67034 4 O -0.00018 -0.00439 0.06690 5 O 0.00026 0.05439 0.52522 6 O -0.01537 -0.00427 -0.07400 7 O 0.01540 -0.00432 -0.07392 8 O -0.00030 0.04384 0.04792 9 O -0.00043 -0.03018 0.49861 10 O 0.02210 0.01612 0.01845 11 O -0.02237 0.01584 0.01845 12 O -0.00058 0.10062 0.08065 13 O 0.06887 -0.07255 0.34246 14 O 0.00002 0.00530 -0.31622 15 O 0.00002 0.02776 0.39748 16 O -0.47581 0.00053 -0.66871 17 O 0.47580 0.00052 -0.66870 18 O 0.00010 -0.08144 0.02794 19 O 0.00043 -0.01949 0.36927 20 O -0.04643 0.00206 -0.03687 21 O 0.04637 0.00203 -0.03692 22 O 0.00014 0.05279 -0.01812 23 O -0.00024 0.11522 0.13543 24 O 0.01956 -0.00816 -0.03698 25 O -0.01954 -0.00808 -0.03679 26 O 0.00193 -0.00923 0.05000 27 O 0.17354 0.06566 -0.08814 28 O -0.16871 0.06637 -0.08564 29 O 0.00002 -0.00171 -0.35133 30 O 0.00004 -0.02618 0.38749 31 O -0.46805 0.00299 -0.67307 32 O 0.46803 0.00300 -0.67307 33 O 0.00015 0.05699 0.01584 34 O 0.00049 -0.02743 0.65757 35 O -0.01994 0.00206 -0.07191 36 O 0.01991 0.00214 -0.07188 37 O -0.00019 -0.04903 -0.04470 38 O 0.00014 -0.12765 0.09867 39 O -0.00301 -0.01606 0.02701 40 O 0.00303 -0.01531 0.02708 41 O -0.00035 -0.04218 0.09545 42 O 0.09680 -0.02382 0.47232 43 O -0.10534 -0.02122 0.46552 44 O 0.00002 0.00178 1.51514 45 O 0.00000 -0.00568 1.52211 46 O -0.00001 0.00490 1.52014 47 Ru 0.00001 -0.00081 1.65477 48 Ru -0.00001 0.00009 -2.47045 49 Ru 0.00005 -0.00441 0.26534 50 Ru -0.00026 0.00452 -0.29916 51 Ru -0.00004 0.00618 -0.03290 52 Ru -0.00010 0.22110 -0.23225 53 Ru 0.00156 0.07317 -2.50309 54 Ru 0.00039 -0.09878 0.34030 55 Ru 0.00002 0.00210 1.64870 56 Ru 0.00000 0.00624 -2.44427 57 Ru -0.00007 -0.09728 0.22996 58 Ru -0.00014 0.01330 -0.27445 59 Ru -0.00016 0.01325 0.00008 60 Ru -0.00002 -0.00387 -0.03771 61 Ru -0.00068 0.02988 -0.03767 62 Ru 0.00002 -0.00157 1.65876 63 Ru -0.00001 -0.00711 -2.46403 64 Ru -0.00010 0.08894 0.24295 65 Ru -0.00018 -0.03024 -0.32421 66 Ru -0.00007 -0.01191 -0.02981 67 Ru 0.00008 -0.25082 -0.24210 68 Ni -0.00074 -0.01274 0.10732 69 Ni 0.00018 0.06320 0.01932 70 O -0.06377 -0.07272 0.34418 71 Ni -0.00139 0.00235 0.15619 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197701 0.000896 20.159560 ( 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 -0.001362 0.044386 23.356405 ( 0.0000, 0.0000, 0.0000) 9 O 3.197717 -0.002522 22.705363 ( 0.0000, 0.0000, 0.0000) 10 O 1.239267 1.550410 21.414174 ( 0.0000, 0.0000, 0.0000) 11 O 5.156055 1.550613 21.413940 ( 0.0000, 0.0000, 0.0000) 12 O 0.000306 0.059029 25.857918 ( 0.0000, 0.0000, 0.0000) 13 O 4.419118 1.509009 24.778147 ( 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 3.197666 3.097090 20.158560 ( 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 -0.000458 3.090478 23.379112 ( 0.0000, 0.0000, 0.0000) 23 O 3.197774 3.098821 22.597492 ( 0.0000, 0.0000, 0.0000) 24 O 1.234734 4.654400 21.417765 ( 0.0000, 0.0000, 0.0000) 25 O 5.160701 4.654491 21.417404 ( 0.0000, 0.0000, 0.0000) 26 O -0.000398 3.106771 25.788901 ( 0.0000, 0.0000, 0.0000) 27 O 4.437889 4.669576 24.747449 ( 0.0000, 0.0000, 0.0000) 28 O 1.956728 4.669576 24.747219 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197637 6.224841 20.158673 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000298 6.194185 23.384908 ( 0.0000, 0.0000, 0.0000) 38 O 3.197673 6.219690 22.583983 ( 0.0000, 0.0000, 0.0000) 39 O 1.246828 7.775072 21.422521 ( 0.0000, 0.0000, 0.0000) 40 O 5.148444 7.774806 21.422314 ( 0.0000, 0.0000, 0.0000) 41 O -0.000581 6.148026 25.931839 ( 0.0000, 0.0000, 0.0000) 42 O 4.420984 7.755112 24.762427 ( 0.0000, 0.0000, 0.0000) 43 O 1.972240 7.754650 24.761362 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000156 -0.004532 21.441805 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197660 1.539820 21.460026 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196473 -0.055691 24.823382 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000885 1.520868 24.720733 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000008 3.101589 21.442118 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197711 4.658677 21.412555 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000420 4.757438 24.785983 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000024 6.215703 21.457128 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197641 7.786932 21.454395 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197170 6.184072 24.531702 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197196 3.114164 24.563920 ( 0.0000, 0.0000, 2.8000) 70 O 1.974445 1.509399 24.775984 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000766 7.791189 24.671706 ( 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 01:44:45 -2.11 +inf -508.245442 3 1 +6.0197 iter: 2 01:45:45 -2.01 -2.40 -536.023531 3 1 +2.0810 iter: 3 01:46:45 -2.09 -1.41 -507.929538 4 1 +4.9193 iter: 4 01:47:45 -2.72 -2.36 -507.954226 3 1 +5.7476 iter: 5 01:48:45 -3.28 -2.65 -507.893131 3 1 +6.1419 iter: 6 01:49:45 -3.70 -3.16 -507.900219 2 1 +6.2661 iter: 7 01:50:44 -4.12 -3.29 -507.897944 3 1 +6.3051 iter: 8 01:51:44 -4.48 -3.38 -507.896760 2 1 +6.3196 iter: 9 01:52:44 -4.62 -3.50 -507.905282 2 1 +6.3405 iter: 10 01:53:44 -4.94 -3.32 -507.895230 3 1 +6.3999 iter: 11 01:54:44 -4.93 -3.30 -507.912756 3 1 +6.2958 iter: 12 01:55:44 -5.12 -3.10 -507.909250 2 1 +6.3034 iter: 13 01:56:44 -5.10 -3.19 -507.901904 2 1 +6.3339 iter: 14 01:57:43 -5.39 -3.42 -507.900951 2 1 +6.3502 iter: 15 01:58:43 -5.64 -3.52 -507.897942 2 1 +6.3665 iter: 16 01:59:43 -5.72 -3.92 -507.896601 2 1 +6.3853 iter: 17 02:00:43 -6.16 -4.05 -507.897874 2 1 +6.3750 iter: 18 02:01:43 -6.66 -4.01 -507.897345 2 1 +6.3811 iter: 19 02:02:43 -6.49 -4.28 -507.896833 2 1 +6.3827 iter: 20 02:03:43 -6.70 -4.26 -507.897462 2 1 +6.3811 iter: 21 02:04:43 -6.80 -4.43 -507.897312 2 1 +6.3803 iter: 22 02:05:43 -6.83 -4.50 -507.897096 2 1 +6.3821 iter: 23 02:06:43 -6.82 -4.48 -507.897754 2 1 +6.3786 iter: 24 02:07:43 -6.88 -4.36 -507.897303 2 1 +6.3834 iter: 25 02:08:42 -7.06 -4.57 -507.897385 2 1 +6.3804 iter: 26 02:09:42 -7.20 -4.68 -507.897527 2 1 +6.3801 iter: 27 02:10:42 -7.18 -4.65 -507.897283 2 1 +6.3812 iter: 28 02:11:42 -7.40 -4.97 -507.897229 2 1 +6.3821 iter: 29 02:12:41 -7.73 -4.93 -507.897310 2 1 +6.3815 Converged after 29 iterations. Dipole moment: (-59.412254, -48.727179, -0.128880) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.380853) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000706) 1 O ( 0.000000, 0.000000, 0.026673) 2 O ( 0.000000, 0.000000, -0.009602) 3 O ( 0.000000, 0.000000, -0.009602) 4 O ( 0.000000, 0.000000, -0.011632) 5 O ( 0.000000, 0.000000, -0.002354) 6 O ( 0.000000, 0.000000, -0.000186) 7 O ( 0.000000, 0.000000, -0.000185) 8 O ( 0.000000, 0.000000, 0.042392) 9 O ( 0.000000, 0.000000, -0.016319) 10 O ( 0.000000, 0.000000, 0.000857) 11 O ( 0.000000, 0.000000, 0.000887) 12 O ( 0.000000, 0.000000, -0.117616) 13 O ( 0.000000, 0.000000, 0.079216) 14 O ( 0.000000, 0.000000, 0.002357) 15 O ( 0.000000, 0.000000, 0.027687) 16 O ( 0.000000, 0.000000, -0.008048) 17 O ( 0.000000, 0.000000, -0.008047) 18 O ( 0.000000, 0.000000, -0.007969) 19 O ( 0.000000, 0.000000, -0.004487) 20 O ( 0.000000, 0.000000, -0.000854) 21 O ( 0.000000, 0.000000, -0.000854) 22 O ( 0.000000, 0.000000, 0.021129) 23 O ( 0.000000, 0.000000, 0.078215) 24 O ( 0.000000, 0.000000, 0.000685) 25 O ( 0.000000, 0.000000, 0.000674) 26 O ( 0.000000, 0.000000, -0.001600) 27 O ( 0.000000, 0.000000, 0.059966) 28 O ( 0.000000, 0.000000, 0.059941) 29 O ( 0.000000, 0.000000, 0.002208) 30 O ( 0.000000, 0.000000, 0.027322) 31 O ( 0.000000, 0.000000, -0.009257) 32 O ( 0.000000, 0.000000, -0.009258) 33 O ( 0.000000, 0.000000, -0.007885) 34 O ( 0.000000, 0.000000, -0.000915) 35 O ( 0.000000, 0.000000, -0.000238) 36 O ( 0.000000, 0.000000, -0.000240) 37 O ( 0.000000, 0.000000, 0.045100) 38 O ( 0.000000, 0.000000, 0.069163) 39 O ( 0.000000, 0.000000, -0.000365) 40 O ( 0.000000, 0.000000, -0.000366) 41 O ( 0.000000, 0.000000, -0.037574) 42 O ( 0.000000, 0.000000, 0.156282) 43 O ( 0.000000, 0.000000, 0.156284) 44 O ( 0.000000, 0.000000, 0.142064) 45 O ( 0.000000, 0.000000, 0.141242) 46 O ( 0.000000, 0.000000, 0.139973) 47 Ru ( 0.000000, 0.000000, -0.156991) 48 Ru ( 0.000000, 0.000000, 0.586981) 49 Ru ( 0.000000, 0.000000, -0.090628) 50 Ru ( 0.000000, 0.000000, 0.007485) 51 Ru ( 0.000000, 0.000000, 0.014614) 52 Ru ( 0.000000, 0.000000, -0.094487) 53 Ru ( 0.000000, 0.000000, 1.444805) 54 Ru ( 0.000000, 0.000000, -0.601828) 55 Ru ( 0.000000, 0.000000, -0.122456) 56 Ru ( 0.000000, 0.000000, 0.570985) 57 Ru ( 0.000000, 0.000000, -0.058813) 58 Ru ( 0.000000, 0.000000, 0.017284) 59 Ru ( 0.000000, 0.000000, 0.118716) 60 Ru ( 0.000000, 0.000000, 0.013857) 61 Ru ( 0.000000, 0.000000, -0.171305) 62 Ru ( 0.000000, 0.000000, -0.116896) 63 Ru ( 0.000000, 0.000000, 0.578843) 64 Ru ( 0.000000, 0.000000, -0.067423) 65 Ru ( 0.000000, 0.000000, 0.028751) 66 Ru ( 0.000000, 0.000000, -0.007296) 67 Ru ( 0.000000, 0.000000, -0.035233) 68 Ni ( 0.000000, 0.000000, 1.027083) 69 Ni ( 0.000000, 0.000000, 1.252812) 70 O ( 0.000000, 0.000000, 0.079240) 71 Ni ( 0.000000, 0.000000, 0.646167) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +382.506698 Potential: -531.805978 External: +0.000000 XC: -381.009460 Entropy (-ST): -1.634248 Local: +23.228554 -------------------------- Free energy: -508.714434 Extrapolated: -507.897310 Dipole-layer corrected work functions: 5.646459, 6.037470 eV Spin contamination: 2.152685 electrons Fermi level: -5.84196 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04062 0.29313 -5.79132 0.12534 0 335 -5.98813 0.27060 -5.73013 0.08210 0 336 -5.96005 0.25503 -5.71348 0.07224 0 337 -5.94125 0.24322 -5.68104 0.05557 1 334 -6.05718 0.29862 -5.74263 0.09008 1 335 -5.99793 0.27543 -5.71418 0.07264 1 336 -5.98211 0.26747 -5.69988 0.06484 1 337 -5.91331 0.22372 -5.65418 0.04421 No gap Forces in eV/Ang: 0 O 0.00005 0.00012 -0.34133 1 O 0.00001 0.00254 0.42796 2 O -0.47582 -0.00442 -0.66969 3 O 0.47582 -0.00444 -0.66969 4 O -0.00017 -0.00141 0.03732 5 O 0.00028 0.05281 0.52458 6 O -0.01430 -0.00729 -0.07496 7 O 0.01433 -0.00733 -0.07489 8 O -0.00038 0.05741 0.06142 9 O -0.00055 -0.01333 0.70741 10 O 0.03111 0.01757 0.02234 11 O -0.03136 0.01737 0.02230 12 O -0.00060 0.08914 0.06836 13 O 0.02682 -0.04846 0.23384 14 O 0.00002 0.00624 -0.31597 15 O 0.00002 0.02996 0.39610 16 O -0.47633 0.00046 -0.66784 17 O 0.47632 0.00046 -0.66782 18 O 0.00006 -0.05377 0.04844 19 O 0.00042 -0.02050 0.37282 20 O -0.04922 0.00234 -0.03140 21 O 0.04917 0.00232 -0.03144 22 O 0.00004 0.03616 -0.00375 23 O -0.00021 0.10698 0.12061 24 O 0.01865 -0.00880 -0.04160 25 O -0.01861 -0.00878 -0.04133 26 O 0.00179 -0.00795 0.02618 27 O 0.10003 0.06367 -0.07933 28 O -0.09811 0.06414 -0.07696 29 O 0.00002 -0.00223 -0.35160 30 O 0.00004 -0.02808 0.38572 31 O -0.46866 0.00331 -0.67239 32 O 0.46864 0.00332 -0.67239 33 O 0.00012 0.02852 0.02882 34 O 0.00048 -0.02658 0.65656 35 O -0.01943 0.00449 -0.07292 36 O 0.01940 0.00456 -0.07289 37 O -0.00021 -0.03976 -0.04413 38 O 0.00012 -0.11838 0.10479 39 O 0.00743 -0.01666 0.02762 40 O -0.00749 -0.01609 0.02761 41 O -0.00041 -0.03290 0.09445 42 O 0.03187 -0.03741 0.38483 43 O -0.03369 -0.03901 0.38225 44 O 0.00002 0.00167 1.51621 45 O 0.00000 -0.00581 1.52438 46 O -0.00001 0.00515 1.52220 47 Ru 0.00001 -0.00102 1.65631 48 Ru -0.00001 -0.00093 -2.46832 49 Ru 0.00005 -0.00428 0.28635 50 Ru -0.00026 0.00531 -0.30118 51 Ru -0.00012 -0.00139 -0.01225 52 Ru 0.00005 0.16272 -0.28495 53 Ru 0.00309 0.00665 -2.45081 54 Ru 0.00053 -0.13156 0.38215 55 Ru 0.00002 0.00209 1.65018 56 Ru 0.00000 0.00639 -2.44350 57 Ru -0.00007 -0.10882 0.21652 58 Ru -0.00015 0.01231 -0.27676 59 Ru -0.00014 0.01278 0.00656 60 Ru -0.00002 -0.00157 -0.01357 61 Ru -0.00040 0.01966 -0.02255 62 Ru 0.00002 -0.00131 1.66017 63 Ru -0.00001 -0.00616 -2.46173 64 Ru -0.00010 0.09868 0.22900 65 Ru -0.00018 -0.02916 -0.32502 66 Ru -0.00001 -0.00250 -0.02790 67 Ru 0.00014 -0.19964 -0.28481 68 Ni -0.00079 0.00813 0.12041 69 Ni 0.00029 0.04766 0.04838 70 O -0.02174 -0.04596 0.24135 71 Ni -0.00162 0.03124 0.16062 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197699 0.000733 20.160403 ( 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 -0.001368 0.044801 23.356801 ( 0.0000, 0.0000, 0.0000) 9 O 3.197711 -0.003111 22.708911 ( 0.0000, 0.0000, 0.0000) 10 O 1.239408 1.550497 21.414352 ( 0.0000, 0.0000, 0.0000) 11 O 5.155910 1.550694 21.414119 ( 0.0000, 0.0000, 0.0000) 12 O 0.000304 0.060278 25.859794 ( 0.0000, 0.0000, 0.0000) 13 O 4.420833 1.506516 24.784860 ( 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 3.197667 3.095962 20.158596 ( 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 -0.000453 3.091301 23.378694 ( 0.0000, 0.0000, 0.0000) 23 O 3.197770 3.100293 22.599256 ( 0.0000, 0.0000, 0.0000) 24 O 1.234933 4.654344 21.417297 ( 0.0000, 0.0000, 0.0000) 25 O 5.160503 4.654437 21.416937 ( 0.0000, 0.0000, 0.0000) 26 O -0.000378 3.106439 25.790279 ( 0.0000, 0.0000, 0.0000) 27 O 4.440892 4.670566 24.746614 ( 0.0000, 0.0000, 0.0000) 28 O 1.953711 4.670570 24.746395 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197639 6.225648 20.158781 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000300 6.193408 23.384358 ( 0.0000, 0.0000, 0.0000) 38 O 3.197676 6.217981 22.584678 ( 0.0000, 0.0000, 0.0000) 39 O 1.246645 7.774948 21.422843 ( 0.0000, 0.0000, 0.0000) 40 O 5.148626 7.774696 21.422636 ( 0.0000, 0.0000, 0.0000) 41 O -0.000590 6.146636 25.932794 ( 0.0000, 0.0000, 0.0000) 42 O 4.423429 7.755538 24.770685 ( 0.0000, 0.0000, 0.0000) 43 O 1.969788 7.755061 24.769616 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000154 -0.003906 21.441271 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197656 1.542775 21.458237 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196510 -0.054667 24.783395 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000880 1.521053 24.724666 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000009 3.101638 21.442404 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197712 4.658480 21.411805 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000426 4.758633 24.785109 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000026 6.215201 21.456904 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197642 7.783784 21.452579 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197153 6.183413 24.533229 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197200 3.115713 24.563697 ( 0.0000, 0.0000, 2.8000) 70 O 1.972774 1.506954 24.782791 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000792 7.790002 24.673732 ( 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 02:14:56 -2.11 +inf -508.172804 3 1 +6.2032 iter: 2 02:15:57 -2.34 -2.59 -518.690407 4 1 +4.9090 iter: 3 02:16:57 -2.41 -1.58 -508.094783 3 1 +5.5311 iter: 4 02:17:57 -3.00 -2.44 -508.054156 3 1 +5.9595 iter: 5 02:18:58 -3.50 -2.76 -508.005909 3 1 +6.1990 iter: 6 02:19:58 -4.01 -3.30 -508.008289 2 1 +6.2763 iter: 7 02:20:58 -4.42 -3.43 -508.007156 3 1 +6.2921 iter: 8 02:21:58 -4.71 -3.46 -508.009919 2 1 +6.2758 iter: 9 02:22:59 -4.87 -3.42 -508.008788 2 1 +6.3113 iter: 10 02:23:58 -5.17 -3.58 -508.006142 3 1 +6.3003 iter: 11 02:25:03 -5.05 -3.67 -508.021614 2 1 +6.2512 iter: 12 02:26:02 -5.25 -3.15 -508.011256 2 1 +6.2823 iter: 13 02:27:03 -5.51 -3.47 -508.008925 2 1 +6.2929 iter: 14 02:28:02 -5.69 -3.66 -508.009892 2 1 +6.2947 iter: 15 02:29:03 -5.87 -3.61 -508.007811 2 1 +6.3073 iter: 16 02:30:02 -6.14 -4.01 -508.007084 2 1 +6.3065 iter: 17 02:31:02 -6.44 -4.08 -508.007341 2 1 +6.3109 iter: 18 02:32:02 -6.57 -4.25 -508.007189 2 1 +6.3119 iter: 19 02:33:02 -6.56 -4.39 -508.006546 2 1 +6.3157 iter: 20 02:34:02 -6.73 -4.20 -508.007619 2 1 +6.3091 iter: 21 02:35:02 -6.62 -4.19 -508.006720 2 1 +6.3133 iter: 22 02:36:03 -6.61 -4.38 -508.006671 2 1 +6.3112 iter: 23 02:37:03 -7.11 -4.52 -508.006667 2 1 +6.3129 iter: 24 02:38:02 -7.29 -4.41 -508.006777 2 1 +6.3110 iter: 25 02:39:02 -7.43 -4.65 -508.006728 2 1 +6.3102 Converged after 25 iterations. Dipole moment: (-59.411947, -48.869159, -0.134405) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.311361) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000853) 1 O ( 0.000000, 0.000000, 0.026653) 2 O ( 0.000000, 0.000000, -0.009704) 3 O ( 0.000000, 0.000000, -0.009704) 4 O ( 0.000000, 0.000000, -0.010370) 5 O ( 0.000000, 0.000000, -0.002083) 6 O ( 0.000000, 0.000000, -0.000171) 7 O ( 0.000000, 0.000000, -0.000170) 8 O ( 0.000000, 0.000000, 0.042346) 9 O ( 0.000000, 0.000000, -0.014119) 10 O ( 0.000000, 0.000000, 0.000948) 11 O ( 0.000000, 0.000000, 0.000978) 12 O ( 0.000000, 0.000000, -0.109053) 13 O ( 0.000000, 0.000000, 0.078067) 14 O ( 0.000000, 0.000000, 0.002312) 15 O ( 0.000000, 0.000000, 0.027644) 16 O ( 0.000000, 0.000000, -0.008076) 17 O ( 0.000000, 0.000000, -0.008076) 18 O ( 0.000000, 0.000000, -0.006435) 19 O ( 0.000000, 0.000000, -0.004264) 20 O ( 0.000000, 0.000000, -0.000936) 21 O ( 0.000000, 0.000000, -0.000936) 22 O ( 0.000000, 0.000000, 0.021044) 23 O ( 0.000000, 0.000000, 0.080337) 24 O ( 0.000000, 0.000000, 0.000640) 25 O ( 0.000000, 0.000000, 0.000630) 26 O ( 0.000000, 0.000000, -0.002502) 27 O ( 0.000000, 0.000000, 0.061056) 28 O ( 0.000000, 0.000000, 0.061041) 29 O ( 0.000000, 0.000000, 0.002022) 30 O ( 0.000000, 0.000000, 0.027291) 31 O ( 0.000000, 0.000000, -0.009474) 32 O ( 0.000000, 0.000000, -0.009475) 33 O ( 0.000000, 0.000000, -0.006699) 34 O ( 0.000000, 0.000000, -0.000893) 35 O ( 0.000000, 0.000000, -0.000210) 36 O ( 0.000000, 0.000000, -0.000212) 37 O ( 0.000000, 0.000000, 0.045895) 38 O ( 0.000000, 0.000000, 0.070316) 39 O ( 0.000000, 0.000000, 0.000074) 40 O ( 0.000000, 0.000000, 0.000073) 41 O ( 0.000000, 0.000000, -0.039191) 42 O ( 0.000000, 0.000000, 0.147638) 43 O ( 0.000000, 0.000000, 0.147678) 44 O ( 0.000000, 0.000000, 0.141493) 45 O ( 0.000000, 0.000000, 0.140634) 46 O ( 0.000000, 0.000000, 0.139506) 47 Ru ( 0.000000, 0.000000, -0.160734) 48 Ru ( 0.000000, 0.000000, 0.585955) 49 Ru ( 0.000000, 0.000000, -0.091273) 50 Ru ( 0.000000, 0.000000, 0.009243) 51 Ru ( 0.000000, 0.000000, 0.016277) 52 Ru ( 0.000000, 0.000000, -0.074531) 53 Ru ( 0.000000, 0.000000, 1.325902) 54 Ru ( 0.000000, 0.000000, -0.567827) 55 Ru ( 0.000000, 0.000000, -0.121937) 56 Ru ( 0.000000, 0.000000, 0.568827) 57 Ru ( 0.000000, 0.000000, -0.057283) 58 Ru ( 0.000000, 0.000000, 0.017869) 59 Ru ( 0.000000, 0.000000, 0.109321) 60 Ru ( 0.000000, 0.000000, 0.021712) 61 Ru ( 0.000000, 0.000000, -0.180499) 62 Ru ( 0.000000, 0.000000, -0.119307) 63 Ru ( 0.000000, 0.000000, 0.577718) 64 Ru ( 0.000000, 0.000000, -0.065023) 65 Ru ( 0.000000, 0.000000, 0.028065) 66 Ru ( 0.000000, 0.000000, 0.000070) 67 Ru ( 0.000000, 0.000000, -0.027972) 68 Ni ( 0.000000, 0.000000, 1.024162) 69 Ni ( 0.000000, 0.000000, 1.263526) 70 O ( 0.000000, 0.000000, 0.078124) 71 Ni ( 0.000000, 0.000000, 0.648031) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +382.866903 Potential: -532.173894 External: +0.000000 XC: -381.114257 Entropy (-ST): -1.639762 Local: +23.234402 -------------------------- Free energy: -508.826609 Extrapolated: -508.006728 Dipole-layer corrected work functions: 5.647203, 6.054976 eV Spin contamination: 2.071277 electrons Fermi level: -5.85109 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04487 0.29137 -5.79886 0.12411 0 335 -5.99400 0.26892 -5.73932 0.08215 0 336 -5.96670 0.25354 -5.72353 0.07276 0 337 -5.95764 0.24791 -5.68966 0.05533 1 334 -6.05692 0.29559 -5.75116 0.08969 1 335 -6.00612 0.27499 -5.72399 0.07303 1 336 -5.99121 0.26746 -5.71710 0.06918 1 337 -5.91754 0.22009 -5.66367 0.04435 No gap Forces in eV/Ang: 0 O 0.00005 -0.00035 -0.34214 1 O 0.00001 0.00269 0.42307 2 O -0.47593 -0.00450 -0.67064 3 O 0.47593 -0.00451 -0.67063 4 O -0.00016 0.00148 0.00591 5 O 0.00030 0.05151 0.52456 6 O -0.01393 -0.00955 -0.07565 7 O 0.01395 -0.00960 -0.07558 8 O -0.00032 0.07006 0.07586 9 O -0.00068 0.00438 0.83107 10 O 0.03647 0.01971 0.02111 11 O -0.03670 0.01958 0.02103 12 O -0.00059 0.07890 0.06865 13 O -0.01204 -0.03858 0.12669 14 O 0.00002 0.00726 -0.31602 15 O 0.00002 0.03114 0.39787 16 O -0.47637 0.00037 -0.66850 17 O 0.47637 0.00037 -0.66849 18 O 0.00003 -0.02968 0.06322 19 O 0.00041 -0.02249 0.37595 20 O -0.05147 0.00256 -0.02789 21 O 0.05143 0.00254 -0.02792 22 O -0.00006 0.02343 0.00658 23 O -0.00014 0.09799 0.10124 24 O 0.01629 -0.00937 -0.04475 25 O -0.01621 -0.00937 -0.04441 26 O 0.00149 -0.01193 0.01319 27 O 0.04959 0.06494 -0.06899 28 O -0.05067 0.06575 -0.06750 29 O 0.00002 -0.00284 -0.35246 30 O 0.00004 -0.02894 0.38712 31 O -0.46878 0.00344 -0.67332 32 O 0.46876 0.00345 -0.67332 33 O 0.00008 0.00424 0.04040 34 O 0.00047 -0.02533 0.65529 35 O -0.01967 0.00628 -0.07362 36 O 0.01964 0.00635 -0.07360 37 O -0.00021 -0.03269 -0.04237 38 O 0.00011 -0.10710 0.09776 39 O 0.01389 -0.01790 0.02333 40 O -0.01401 -0.01749 0.02325 41 O -0.00068 -0.02028 0.10148 42 O -0.01868 -0.03424 0.29810 43 O 0.02194 -0.03489 0.29970 44 O 0.00002 0.00153 1.51419 45 O 0.00000 -0.00578 1.52277 46 O -0.00001 0.00523 1.52030 47 Ru 0.00001 -0.00130 1.65568 48 Ru -0.00001 -0.00098 -2.46821 49 Ru 0.00005 -0.00435 0.30152 50 Ru -0.00025 0.00656 -0.30308 51 Ru -0.00021 -0.01021 0.00349 52 Ru 0.00020 0.10895 -0.33024 53 Ru 0.00203 -0.01272 -2.24672 54 Ru 0.00075 -0.16154 0.42608 55 Ru 0.00002 0.00209 1.64920 56 Ru 0.00000 0.00651 -2.44547 57 Ru -0.00007 -0.11860 0.20304 58 Ru -0.00016 0.01147 -0.27994 59 Ru -0.00013 0.01256 0.01081 60 Ru -0.00002 0.00039 0.00719 61 Ru -0.00033 0.00352 -0.01201 62 Ru 0.00002 -0.00098 1.65927 63 Ru -0.00001 -0.00616 -2.46141 64 Ru -0.00011 0.10668 0.21476 65 Ru -0.00018 -0.02838 -0.32606 66 Ru 0.00003 0.00740 -0.03021 67 Ru 0.00021 -0.15158 -0.32379 68 Ni -0.00067 0.02524 0.13638 69 Ni 0.00028 0.02899 0.08283 70 O 0.01692 -0.03793 0.13679 71 Ni -0.00140 0.05497 0.16501 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197696 0.000587 20.160922 ( 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 -0.001374 0.045381 23.357382 ( 0.0000, 0.0000, 0.0000) 9 O 3.197704 -0.003527 22.713700 ( 0.0000, 0.0000, 0.0000) 10 O 1.239601 1.550606 21.414512 ( 0.0000, 0.0000, 0.0000) 11 O 5.155713 1.550797 21.414279 ( 0.0000, 0.0000, 0.0000) 12 O 0.000303 0.061480 25.861855 ( 0.0000, 0.0000, 0.0000) 13 O 4.422233 1.503819 24.790822 ( 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 3.197668 3.095050 20.158774 ( 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 -0.000450 3.092038 23.378357 ( 0.0000, 0.0000, 0.0000) 23 O 3.197768 3.101731 22.600889 ( 0.0000, 0.0000, 0.0000) 24 O 1.235107 4.654281 21.416769 ( 0.0000, 0.0000, 0.0000) 25 O 5.160330 4.654375 21.416412 ( 0.0000, 0.0000, 0.0000) 26 O -0.000361 3.106017 25.791647 ( 0.0000, 0.0000, 0.0000) 27 O 4.443594 4.671649 24.745879 ( 0.0000, 0.0000, 0.0000) 28 O 1.950947 4.671663 24.745653 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197641 6.226220 20.159026 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000303 6.192658 23.383804 ( 0.0000, 0.0000, 0.0000) 38 O 3.197680 6.216325 22.585263 ( 0.0000, 0.0000, 0.0000) 39 O 1.246505 7.774809 21.423121 ( 0.0000, 0.0000, 0.0000) 40 O 5.148764 7.774569 21.422914 ( 0.0000, 0.0000, 0.0000) 41 O -0.000605 6.145270 25.933891 ( 0.0000, 0.0000, 0.0000) 42 O 4.425516 7.756120 24.778490 ( 0.0000, 0.0000, 0.0000) 43 O 1.967771 7.755651 24.777479 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000152 -0.003321 21.440880 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197653 1.545281 21.455893 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196531 -0.053704 24.743406 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000872 1.520983 24.729351 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000011 3.101680 21.442772 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197713 4.658283 21.411227 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000432 4.759736 24.784271 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000027 6.214771 21.456639 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197643 7.781024 21.450279 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197136 6.182883 24.535050 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197203 3.117164 24.563854 ( 0.0000, 0.0000, 2.8000) 70 O 1.971418 1.504271 24.788886 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000818 7.788937 24.675932 ( 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 02:41:17 -2.10 +inf -508.656464 3 1 +5.6292 iter: 2 02:42:18 -1.80 -2.28 -556.191572 36 1 +0.3857 iter: 3 02:43:18 -1.95 -1.33 -508.007072 4 1 +4.6576 iter: 4 02:44:19 -2.58 -2.41 -508.107588 3 1 +5.6842 iter: 5 02:45:19 -3.22 -2.82 -508.096807 3 1 +6.0289 iter: 6 02:46:20 -3.64 -3.24 -508.104102 2 1 +6.1350 iter: 7 02:47:19 -4.05 -3.34 -508.105252 3 1 +6.1498 iter: 8 02:48:20 -4.53 -3.36 -508.102258 2 1 +6.1881 iter: 9 02:49:19 -4.57 -3.36 -508.116081 2 1 +6.1523 iter: 10 02:50:20 -4.95 -3.18 -508.108020 2 1 +6.1789 iter: 11 02:51:20 -5.25 -3.46 -508.105865 3 1 +6.1686 iter: 12 02:52:20 -5.28 -3.46 -508.110608 2 1 +6.1792 iter: 13 02:53:20 -5.29 -3.37 -508.105590 2 1 +6.1955 iter: 14 02:54:20 -5.32 -3.75 -508.103698 2 1 +6.2177 iter: 15 02:55:20 -5.94 -3.92 -508.105474 2 1 +6.2062 iter: 16 02:56:21 -6.26 -3.85 -508.104137 2 1 +6.2129 iter: 17 02:57:21 -6.38 -4.23 -508.103663 2 1 +6.2118 iter: 18 02:58:21 -6.74 -4.27 -508.104574 2 1 +6.2118 iter: 19 02:59:21 -6.60 -4.20 -508.103814 2 1 +6.2136 iter: 20 03:00:22 -6.42 -4.34 -508.103918 2 1 +6.2131 iter: 21 03:01:22 -6.79 -4.46 -508.104506 2 1 +6.2058 iter: 22 03:02:22 -6.89 -4.20 -508.103776 2 1 +6.2109 iter: 23 03:03:22 -7.26 -4.46 -508.103932 2 1 +6.2112 iter: 24 03:04:23 -7.27 -4.63 -508.103982 2 1 +6.2106 iter: 25 03:05:22 -7.23 -4.74 -508.103886 2 1 +6.2101 iter: 26 03:06:22 -7.08 -4.77 -508.104160 2 1 +6.2095 iter: 27 03:07:22 -7.07 -4.63 -508.103876 2 1 +6.2098 iter: 28 03:08:23 -7.16 -4.94 -508.104053 2 1 +6.2076 iter: 29 03:09:22 -7.47 -4.62 -508.103854 2 1 +6.2088 Converged after 29 iterations. Dipole moment: (-59.411591, -49.029756, -0.140315) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.208630) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000978) 1 O ( 0.000000, 0.000000, 0.026510) 2 O ( 0.000000, 0.000000, -0.009684) 3 O ( 0.000000, 0.000000, -0.009685) 4 O ( 0.000000, 0.000000, -0.008899) 5 O ( 0.000000, 0.000000, -0.001812) 6 O ( 0.000000, 0.000000, -0.000182) 7 O ( 0.000000, 0.000000, -0.000181) 8 O ( 0.000000, 0.000000, 0.042176) 9 O ( 0.000000, 0.000000, -0.009852) 10 O ( 0.000000, 0.000000, 0.000967) 11 O ( 0.000000, 0.000000, 0.000997) 12 O ( 0.000000, 0.000000, -0.098362) 13 O ( 0.000000, 0.000000, 0.075116) 14 O ( 0.000000, 0.000000, 0.002305) 15 O ( 0.000000, 0.000000, 0.027460) 16 O ( 0.000000, 0.000000, -0.008013) 17 O ( 0.000000, 0.000000, -0.008013) 18 O ( 0.000000, 0.000000, -0.004767) 19 O ( 0.000000, 0.000000, -0.003976) 20 O ( 0.000000, 0.000000, -0.001010) 21 O ( 0.000000, 0.000000, -0.001009) 22 O ( 0.000000, 0.000000, 0.020519) 23 O ( 0.000000, 0.000000, 0.082152) 24 O ( 0.000000, 0.000000, 0.000534) 25 O ( 0.000000, 0.000000, 0.000525) 26 O ( 0.000000, 0.000000, -0.003259) 27 O ( 0.000000, 0.000000, 0.061869) 28 O ( 0.000000, 0.000000, 0.061852) 29 O ( 0.000000, 0.000000, 0.001828) 30 O ( 0.000000, 0.000000, 0.027118) 31 O ( 0.000000, 0.000000, -0.009600) 32 O ( 0.000000, 0.000000, -0.009601) 33 O ( 0.000000, 0.000000, -0.005397) 34 O ( 0.000000, 0.000000, -0.000889) 35 O ( 0.000000, 0.000000, -0.000187) 36 O ( 0.000000, 0.000000, -0.000188) 37 O ( 0.000000, 0.000000, 0.046527) 38 O ( 0.000000, 0.000000, 0.070750) 39 O ( 0.000000, 0.000000, 0.000500) 40 O ( 0.000000, 0.000000, 0.000499) 41 O ( 0.000000, 0.000000, -0.040342) 42 O ( 0.000000, 0.000000, 0.134923) 43 O ( 0.000000, 0.000000, 0.134995) 44 O ( 0.000000, 0.000000, 0.141136) 45 O ( 0.000000, 0.000000, 0.140156) 46 O ( 0.000000, 0.000000, 0.139245) 47 Ru ( 0.000000, 0.000000, -0.162830) 48 Ru ( 0.000000, 0.000000, 0.583915) 49 Ru ( 0.000000, 0.000000, -0.090610) 50 Ru ( 0.000000, 0.000000, 0.011246) 51 Ru ( 0.000000, 0.000000, 0.017583) 52 Ru ( 0.000000, 0.000000, -0.054383) 53 Ru ( 0.000000, 0.000000, 1.189338) 54 Ru ( 0.000000, 0.000000, -0.522859) 55 Ru ( 0.000000, 0.000000, -0.119648) 56 Ru ( 0.000000, 0.000000, 0.565791) 57 Ru ( 0.000000, 0.000000, -0.056411) 58 Ru ( 0.000000, 0.000000, 0.018591) 59 Ru ( 0.000000, 0.000000, 0.095895) 60 Ru ( 0.000000, 0.000000, 0.029926) 61 Ru ( 0.000000, 0.000000, -0.186241) 62 Ru ( 0.000000, 0.000000, -0.120852) 63 Ru ( 0.000000, 0.000000, 0.575685) 64 Ru ( 0.000000, 0.000000, -0.062652) 65 Ru ( 0.000000, 0.000000, 0.027056) 66 Ru ( 0.000000, 0.000000, 0.008369) 67 Ru ( 0.000000, 0.000000, -0.022523) 68 Ni ( 0.000000, 0.000000, 1.013089) 69 Ni ( 0.000000, 0.000000, 1.272272) 70 O ( 0.000000, 0.000000, 0.075209) 71 Ni ( 0.000000, 0.000000, 0.643529) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +383.213820 Potential: -532.545631 External: +0.000000 XC: -381.188982 Entropy (-ST): -1.648486 Local: +23.241182 -------------------------- Free energy: -508.928097 Extrapolated: -508.103854 Dipole-layer corrected work functions: 5.646763, 6.072466 eV Spin contamination: 1.971576 electrons Fermi level: -5.85961 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04747 0.28915 -5.80528 0.12247 0 335 -6.00085 0.26804 -5.74809 0.08230 0 336 -5.97371 0.25262 -5.73463 0.07424 0 337 -5.96944 0.24998 -5.69842 0.05544 1 334 -6.05215 0.29091 -5.75851 0.08893 1 335 -6.01433 0.27483 -5.73437 0.07410 1 336 -5.99874 0.26693 -5.72976 0.07147 1 337 -5.91890 0.21468 -5.67221 0.04436 No gap Forces in eV/Ang: 0 O 0.00005 -0.00089 -0.34268 1 O 0.00001 0.00286 0.41630 2 O -0.47660 -0.00456 -0.66992 3 O 0.47660 -0.00458 -0.66992 4 O -0.00016 0.00339 -0.01108 5 O 0.00032 0.05031 0.52642 6 O -0.01262 -0.01176 -0.07623 7 O 0.01265 -0.01180 -0.07616 8 O -0.00009 0.07590 0.08851 9 O -0.00083 0.02461 0.84255 10 O 0.03715 0.01797 0.02292 11 O -0.03734 0.01792 0.02280 12 O -0.00070 0.06056 0.06718 13 O -0.05275 -0.00945 0.00928 14 O 0.00002 0.00797 -0.31621 15 O 0.00002 0.03162 0.39849 16 O -0.47711 0.00029 -0.66763 17 O 0.47711 0.00028 -0.66762 18 O 0.00001 -0.00316 0.06924 19 O 0.00040 -0.02424 0.37939 20 O -0.05369 0.00281 -0.02320 21 O 0.05366 0.00280 -0.02323 22 O -0.00012 0.00368 0.01858 23 O -0.00011 0.08346 0.09101 24 O 0.01371 -0.00946 -0.04691 25 O -0.01360 -0.00949 -0.04648 26 O 0.00090 -0.01465 -0.00904 27 O 0.00686 0.06318 -0.07125 28 O -0.00969 0.06400 -0.07045 29 O 0.00002 -0.00326 -0.35319 30 O 0.00004 -0.02905 0.38739 31 O -0.46950 0.00357 -0.67261 32 O 0.46948 0.00358 -0.67261 33 O 0.00005 -0.02068 0.04463 34 O 0.00046 -0.02517 0.65378 35 O -0.01914 0.00801 -0.07412 36 O 0.01911 0.00808 -0.07409 37 O -0.00020 -0.01655 -0.03561 38 O 0.00007 -0.08768 0.10012 39 O 0.01663 -0.01557 0.02335 40 O -0.01677 -0.01531 0.02320 41 O -0.00094 -0.01012 0.09892 42 O -0.05672 -0.03757 0.21081 43 O 0.06496 -0.03512 0.21797 44 O 0.00002 0.00136 1.51572 45 O 0.00000 -0.00568 1.52437 46 O -0.00001 0.00522 1.52162 47 Ru 0.00001 -0.00166 1.65769 48 Ru -0.00001 -0.00070 -2.46521 49 Ru 0.00005 -0.00452 0.30843 50 Ru -0.00025 0.00771 -0.30484 51 Ru -0.00027 -0.01721 0.02793 52 Ru 0.00030 0.05808 -0.34742 53 Ru 0.00271 -0.06983 -2.00722 54 Ru 0.00083 -0.18110 0.45947 55 Ru 0.00002 0.00214 1.65077 56 Ru -0.00000 0.00660 -2.44491 57 Ru -0.00007 -0.12475 0.19236 58 Ru -0.00016 0.01077 -0.28211 59 Ru -0.00012 0.00919 0.02101 60 Ru -0.00001 0.00016 0.02798 61 Ru -0.00054 -0.00654 0.00343 62 Ru 0.00002 -0.00063 1.66089 63 Ru -0.00001 -0.00643 -2.45811 64 Ru -0.00011 0.11101 0.20275 65 Ru -0.00019 -0.02711 -0.32744 66 Ru 0.00005 0.01928 -0.02682 67 Ru 0.00025 -0.10148 -0.33578 68 Ni -0.00041 0.04783 0.14066 69 Ni 0.00022 0.00871 0.10470 70 O 0.05729 -0.01437 0.01770 71 Ni -0.00093 0.06921 0.15925 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197692 0.000452 20.161285 ( 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 -0.001376 0.046083 23.358188 ( 0.0000, 0.0000, 0.0000) 9 O 3.197694 -0.003693 22.718750 ( 0.0000, 0.0000, 0.0000) 10 O 1.239808 1.550694 21.414712 ( 0.0000, 0.0000, 0.0000) 11 O 5.155502 1.550880 21.414479 ( 0.0000, 0.0000, 0.0000) 12 O 0.000301 0.062527 25.864081 ( 0.0000, 0.0000, 0.0000) 13 O 4.423189 1.501273 24.795673 ( 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 3.197668 3.094426 20.159030 ( 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 -0.000446 3.092560 23.378154 ( 0.0000, 0.0000, 0.0000) 23 O 3.197765 3.103080 22.602546 ( 0.0000, 0.0000, 0.0000) 24 O 1.235259 4.654210 21.416169 ( 0.0000, 0.0000, 0.0000) 25 O 5.160180 4.654306 21.415815 ( 0.0000, 0.0000, 0.0000) 26 O -0.000352 3.105520 25.792820 ( 0.0000, 0.0000, 0.0000) 27 O 4.446004 4.672804 24.745025 ( 0.0000, 0.0000, 0.0000) 28 O 1.948442 4.672829 24.744778 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197643 6.226501 20.159339 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000305 6.192078 23.383304 ( 0.0000, 0.0000, 0.0000) 38 O 3.197683 6.214814 22.585938 ( 0.0000, 0.0000, 0.0000) 39 O 1.246376 7.774697 21.423427 ( 0.0000, 0.0000, 0.0000) 40 O 5.148890 7.774469 21.423218 ( 0.0000, 0.0000, 0.0000) 41 O -0.000626 6.143923 25.935045 ( 0.0000, 0.0000, 0.0000) 42 O 4.427298 7.756717 24.785759 ( 0.0000, 0.0000, 0.0000) 43 O 1.966143 7.756313 24.784896 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000152 -0.002784 21.440803 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197651 1.547324 21.453152 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196565 -0.053458 24.703407 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000862 1.520648 24.734916 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000013 3.101673 21.443319 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197714 4.658060 21.410875 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000442 4.760796 24.783572 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000029 6.214473 21.456399 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197645 7.778704 21.447651 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197122 6.182626 24.537075 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197205 3.118454 24.564309 ( 0.0000, 0.0000, 2.8000) 70 O 1.970505 1.501647 24.793853 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000838 7.787952 24.678231 ( 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 03:11:38 -2.10 +inf -508.297843 3 1 +6.0814 iter: 2 03:12:39 -2.49 -2.68 -514.768186 3 1 +5.3041 iter: 3 03:13:38 -2.62 -1.67 -508.226388 3 1 +5.6075 iter: 4 03:14:39 -3.20 -2.58 -508.209116 3 1 +5.9031 iter: 5 03:15:39 -3.75 -2.95 -508.189483 3 1 +6.0225 iter: 6 03:16:39 -4.20 -3.29 -508.185435 2 1 +6.1053 iter: 7 03:17:39 -4.63 -3.24 -508.185264 2 1 +6.1139 iter: 8 03:18:38 -4.83 -3.37 -508.186925 2 1 +6.0975 iter: 9 03:19:39 -4.89 -3.59 -508.189933 2 1 +6.0923 iter: 10 03:20:39 -5.30 -3.51 -508.185534 3 1 +6.0933 iter: 11 03:21:39 -5.27 -3.67 -508.189045 2 1 +6.0911 iter: 12 03:22:39 -5.26 -3.62 -508.185311 2 1 +6.1067 iter: 13 03:23:39 -5.75 -3.91 -508.187405 2 1 +6.0909 iter: 14 03:24:39 -6.06 -3.82 -508.185779 2 1 +6.1008 iter: 15 03:25:39 -6.51 -4.18 -508.186150 2 1 +6.1004 iter: 16 03:26:39 -6.61 -4.27 -508.185603 2 1 +6.0973 iter: 17 03:27:40 -6.75 -4.25 -508.186328 2 1 +6.0947 iter: 18 03:28:39 -6.79 -4.32 -508.185681 2 1 +6.0953 iter: 19 03:29:39 -6.64 -4.37 -508.186093 2 1 +6.0873 iter: 20 03:30:39 -6.81 -4.37 -508.185539 2 1 +6.0912 iter: 21 03:31:39 -6.96 -4.38 -508.185703 2 1 +6.0881 iter: 22 03:32:39 -7.08 -4.69 -508.185588 2 1 +6.0862 iter: 23 03:33:40 -7.36 -4.66 -508.186046 2 1 +6.0847 iter: 24 03:34:39 -7.36 -4.52 -508.185493 2 1 +6.0854 iter: 25 03:35:38 -7.39 -4.59 -508.185573 2 1 +6.0826 iter: 26 03:36:39 -7.28 -4.81 -508.185434 2 1 +6.0816 iter: 27 03:37:38 -7.17 -4.70 -508.185518 2 1 +6.0786 iter: 28 03:38:38 -7.12 -4.94 -508.185367 2 1 +6.0764 iter: 29 03:39:39 -6.89 -5.03 -508.185490 2 1 +6.0726 iter: 30 03:40:39 -7.29 -4.74 -508.185206 1 1 +6.0736 iter: 31 03:41:39 -7.78 -4.92 -508.185209 1 1 +6.0738 Converged after 31 iterations. Dipole moment: (-59.411210, -49.165477, -0.146536) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.078046) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001201) 1 O ( 0.000000, 0.000000, 0.026370) 2 O ( 0.000000, 0.000000, -0.009850) 3 O ( 0.000000, 0.000000, -0.009850) 4 O ( 0.000000, 0.000000, -0.007440) 5 O ( 0.000000, 0.000000, -0.001534) 6 O ( 0.000000, 0.000000, -0.000252) 7 O ( 0.000000, 0.000000, -0.000251) 8 O ( 0.000000, 0.000000, 0.042058) 9 O ( 0.000000, 0.000000, -0.004843) 10 O ( 0.000000, 0.000000, 0.000858) 11 O ( 0.000000, 0.000000, 0.000887) 12 O ( 0.000000, 0.000000, -0.086256) 13 O ( 0.000000, 0.000000, 0.070074) 14 O ( 0.000000, 0.000000, 0.002223) 15 O ( 0.000000, 0.000000, 0.027288) 16 O ( 0.000000, 0.000000, -0.008149) 17 O ( 0.000000, 0.000000, -0.008149) 18 O ( 0.000000, 0.000000, -0.003237) 19 O ( 0.000000, 0.000000, -0.003555) 20 O ( 0.000000, 0.000000, -0.001109) 21 O ( 0.000000, 0.000000, -0.001109) 22 O ( 0.000000, 0.000000, 0.019464) 23 O ( 0.000000, 0.000000, 0.083549) 24 O ( 0.000000, 0.000000, 0.000395) 25 O ( 0.000000, 0.000000, 0.000386) 26 O ( 0.000000, 0.000000, -0.002727) 27 O ( 0.000000, 0.000000, 0.062554) 28 O ( 0.000000, 0.000000, 0.062525) 29 O ( 0.000000, 0.000000, 0.001526) 30 O ( 0.000000, 0.000000, 0.026933) 31 O ( 0.000000, 0.000000, -0.009928) 32 O ( 0.000000, 0.000000, -0.009929) 33 O ( 0.000000, 0.000000, -0.004182) 34 O ( 0.000000, 0.000000, -0.000834) 35 O ( 0.000000, 0.000000, -0.000208) 36 O ( 0.000000, 0.000000, -0.000209) 37 O ( 0.000000, 0.000000, 0.046982) 38 O ( 0.000000, 0.000000, 0.070635) 39 O ( 0.000000, 0.000000, 0.000813) 40 O ( 0.000000, 0.000000, 0.000814) 41 O ( 0.000000, 0.000000, -0.041483) 42 O ( 0.000000, 0.000000, 0.118697) 43 O ( 0.000000, 0.000000, 0.118788) 44 O ( 0.000000, 0.000000, 0.141502) 45 O ( 0.000000, 0.000000, 0.140198) 46 O ( 0.000000, 0.000000, 0.139563) 47 Ru ( 0.000000, 0.000000, -0.167924) 48 Ru ( 0.000000, 0.000000, 0.584960) 49 Ru ( 0.000000, 0.000000, -0.090149) 50 Ru ( 0.000000, 0.000000, 0.013936) 51 Ru ( 0.000000, 0.000000, 0.017651) 52 Ru ( 0.000000, 0.000000, -0.036466) 53 Ru ( 0.000000, 0.000000, 1.042739) 54 Ru ( 0.000000, 0.000000, -0.470843) 55 Ru ( 0.000000, 0.000000, -0.119805) 56 Ru ( 0.000000, 0.000000, 0.565683) 57 Ru ( 0.000000, 0.000000, -0.057723) 58 Ru ( 0.000000, 0.000000, 0.019887) 59 Ru ( 0.000000, 0.000000, 0.079617) 60 Ru ( 0.000000, 0.000000, 0.038860) 61 Ru ( 0.000000, 0.000000, -0.188248) 62 Ru ( 0.000000, 0.000000, -0.125398) 63 Ru ( 0.000000, 0.000000, 0.576943) 64 Ru ( 0.000000, 0.000000, -0.062184) 65 Ru ( 0.000000, 0.000000, 0.026606) 66 Ru ( 0.000000, 0.000000, 0.015991) 67 Ru ( 0.000000, 0.000000, -0.019255) 68 Ni ( 0.000000, 0.000000, 0.998960) 69 Ni ( 0.000000, 0.000000, 1.279798) 70 O ( 0.000000, 0.000000, 0.070200) 71 Ni ( 0.000000, 0.000000, 0.637484) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +383.723678 Potential: -533.063659 External: +0.000000 XC: -381.261064 Entropy (-ST): -1.658976 Local: +23.245324 -------------------------- Free energy: -509.014697 Extrapolated: -508.185209 Dipole-layer corrected work functions: 5.647104, 6.091681 eV Spin contamination: 1.880965 electrons Fermi level: -5.86939 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05022 0.28638 -5.81374 0.12145 0 335 -6.01084 0.26816 -5.75759 0.08213 0 336 -5.98242 0.25196 -5.74795 0.07631 0 337 -5.98086 0.25100 -5.70867 0.05566 1 334 -6.04791 0.28544 -5.76723 0.08824 1 335 -6.02300 0.27430 -5.74524 0.07472 1 336 -6.00559 0.26536 -5.74044 0.07198 1 337 -5.92188 0.20943 -5.68240 0.04452 No gap Forces in eV/Ang: 0 O 0.00005 -0.00150 -0.34293 1 O 0.00001 0.00303 0.41260 2 O -0.47660 -0.00468 -0.66982 3 O 0.47660 -0.00469 -0.66981 4 O -0.00015 0.00514 -0.03555 5 O 0.00033 0.04828 0.52969 6 O -0.01184 -0.01363 -0.07595 7 O 0.01186 -0.01367 -0.07589 8 O 0.00020 0.08163 0.09949 9 O -0.00079 0.04248 0.76463 10 O 0.03480 0.01771 0.01997 11 O -0.03495 0.01771 0.01984 12 O -0.00100 0.04645 0.08079 13 O -0.10688 0.01921 -0.10108 14 O 0.00002 0.00865 -0.31560 15 O 0.00002 0.03196 0.40244 16 O -0.47719 0.00028 -0.66744 17 O 0.47719 0.00027 -0.66743 18 O -0.00000 0.01750 0.06877 19 O 0.00038 -0.02657 0.38341 20 O -0.05493 0.00303 -0.02019 21 O 0.05490 0.00301 -0.02022 22 O -0.00013 -0.01284 0.02398 23 O -0.00012 0.06922 0.07635 24 O 0.01025 -0.00869 -0.04608 25 O -0.01013 -0.00874 -0.04553 26 O 0.00047 -0.02222 -0.01688 27 O -0.02389 0.06134 -0.07219 28 O 0.01999 0.06227 -0.07167 29 O 0.00002 -0.00367 -0.35359 30 O 0.00004 -0.02897 0.39105 31 O -0.46959 0.00370 -0.67250 32 O 0.46957 0.00371 -0.67251 33 O 0.00002 -0.03909 0.04563 34 O 0.00045 -0.02416 0.65257 35 O -0.01924 0.00948 -0.07370 36 O 0.01921 0.00955 -0.07368 37 O -0.00012 -0.00400 -0.02824 38 O -0.00001 -0.06970 0.09124 39 O 0.01620 -0.01482 0.01899 40 O -0.01636 -0.01467 0.01877 41 O -0.00090 0.00410 0.10052 42 O -0.09012 -0.01946 0.16289 43 O 0.09749 -0.01771 0.16293 44 O 0.00002 0.00106 1.51344 45 O 0.00000 -0.00571 1.52251 46 O -0.00000 0.00542 1.51935 47 Ru 0.00001 -0.00217 1.65804 48 Ru -0.00001 -0.00054 -2.46345 49 Ru 0.00005 -0.00483 0.31156 50 Ru -0.00024 0.00897 -0.30495 51 Ru -0.00032 -0.02057 0.04497 52 Ru 0.00034 0.03975 -0.36198 53 Ru 0.00358 -0.11090 -1.63569 54 Ru 0.00087 -0.19826 0.48922 55 Ru 0.00002 0.00204 1.65064 56 Ru -0.00000 0.00679 -2.44536 57 Ru -0.00008 -0.13066 0.18206 58 Ru -0.00017 0.01004 -0.28353 59 Ru -0.00010 0.00623 0.03115 60 Ru -0.00001 0.00141 0.04885 61 Ru -0.00081 -0.01621 0.01190 62 Ru 0.00002 -0.00000 1.66091 63 Ru -0.00001 -0.00666 -2.45622 64 Ru -0.00012 0.11528 0.19083 65 Ru -0.00019 -0.02551 -0.32738 66 Ru 0.00008 0.02696 -0.02819 67 Ru 0.00028 -0.08265 -0.35108 68 Ni -0.00007 0.06579 0.14808 69 Ni 0.00011 -0.01125 0.12795 70 O 0.11051 0.01473 -0.09443 71 Ni -0.00027 0.07631 0.15691 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197689 0.000334 20.161298 ( 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 -0.001374 0.047019 23.359340 ( 0.0000, 0.0000, 0.0000) 9 O 3.197682 -0.003565 22.723677 ( 0.0000, 0.0000, 0.0000) 10 O 1.240026 1.550803 21.414906 ( 0.0000, 0.0000, 0.0000) 11 O 5.155280 1.550984 21.414672 ( 0.0000, 0.0000, 0.0000) 12 O 0.000292 0.063520 25.866835 ( 0.0000, 0.0000, 0.0000) 13 O 4.423317 1.498908 24.799277 ( 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 3.197669 3.094054 20.159355 ( 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 -0.000443 3.092877 23.378028 ( 0.0000, 0.0000, 0.0000) 23 O 3.197763 3.104422 22.604245 ( 0.0000, 0.0000, 0.0000) 24 O 1.235384 4.654136 21.415476 ( 0.0000, 0.0000, 0.0000) 25 O 5.160057 4.654232 21.415129 ( 0.0000, 0.0000, 0.0000) 26 O -0.000348 3.104831 25.793986 ( 0.0000, 0.0000, 0.0000) 27 O 4.448235 4.674114 24.743976 ( 0.0000, 0.0000, 0.0000) 28 O 1.946087 4.674153 24.743702 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197645 6.226509 20.159734 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000306 6.191624 23.382839 ( 0.0000, 0.0000, 0.0000) 38 O 3.197686 6.213354 22.586642 ( 0.0000, 0.0000, 0.0000) 39 O 1.246233 7.774570 21.423717 ( 0.0000, 0.0000, 0.0000) 40 O 5.149030 7.774355 21.423506 ( 0.0000, 0.0000, 0.0000) 41 O -0.000649 6.142661 25.936445 ( 0.0000, 0.0000, 0.0000) 42 O 4.428692 7.757648 24.793246 ( 0.0000, 0.0000, 0.0000) 43 O 1.964909 7.757311 24.792430 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000152 -0.002261 21.441017 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197650 1.549399 21.449569 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196619 -0.053903 24.663410 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000850 1.519823 24.741998 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000015 3.101627 21.444108 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197715 4.657834 21.410843 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000459 4.761805 24.782935 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000030 6.214288 21.456082 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197648 7.776295 21.444181 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197112 6.182677 24.539563 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197206 3.119563 24.565278 ( 0.0000, 0.0000, 2.8000) 70 O 1.970415 1.499192 24.797565 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000849 7.787033 24.680890 ( 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 03:43:55 -2.07 +inf -508.580324 3 1 +5.6195 iter: 2 03:44:55 -2.02 -2.40 -537.076661 3 1 +2.1023 iter: 3 03:45:56 -2.13 -1.41 -508.219834 4 1 +4.7272 iter: 4 03:46:56 -2.76 -2.47 -508.278348 3 1 +5.4573 iter: 5 03:47:56 -3.34 -2.79 -508.243745 3 1 +5.7712 iter: 6 03:48:56 -3.79 -3.27 -508.249558 2 1 +5.8887 iter: 7 03:49:56 -4.17 -3.32 -508.250206 3 1 +5.9136 iter: 8 03:50:56 -4.52 -3.42 -508.251609 2 1 +5.9089 iter: 9 03:51:57 -4.77 -3.51 -508.250660 2 1 +5.9497 iter: 10 03:52:56 -5.13 -3.52 -508.248372 3 1 +5.9405 iter: 11 03:53:57 -5.04 -3.48 -508.263843 2 1 +5.8816 iter: 12 03:54:56 -5.27 -3.13 -508.253930 2 1 +5.9057 iter: 13 03:55:57 -5.32 -3.43 -508.250520 2 1 +5.9237 iter: 14 03:56:57 -5.38 -3.76 -508.251131 2 1 +5.9256 iter: 15 03:57:58 -5.62 -3.75 -508.249731 1 1 +5.9351 iter: 16 03:58:58 -6.06 -4.13 -508.249291 2 1 +5.9306 iter: 17 03:59:58 -6.44 -4.14 -508.249926 2 1 +5.9307 iter: 18 04:00:59 -6.67 -4.19 -508.249429 2 1 +5.9335 iter: 19 04:01:59 -6.84 -4.29 -508.249842 2 1 +5.9274 iter: 20 04:02:59 -6.89 -4.25 -508.249723 2 1 +5.9264 iter: 21 04:04:00 -6.61 -4.46 -508.249282 2 1 +5.9248 iter: 22 04:05:00 -6.58 -4.34 -508.249651 2 1 +5.9183 iter: 23 04:06:00 -6.93 -4.68 -508.249450 2 1 +5.9159 iter: 24 04:07:00 -7.32 -4.72 -508.249453 2 1 +5.9155 iter: 25 04:08:00 -7.75 -4.74 -508.249423 2 1 +5.9156 Converged after 25 iterations. Dipole moment: (-59.410947, -49.298621, -0.152523) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.925531) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001360) 1 O ( 0.000000, 0.000000, 0.026251) 2 O ( 0.000000, 0.000000, -0.009790) 3 O ( 0.000000, 0.000000, -0.009790) 4 O ( 0.000000, 0.000000, -0.006182) 5 O ( 0.000000, 0.000000, -0.001316) 6 O ( 0.000000, 0.000000, -0.000321) 7 O ( 0.000000, 0.000000, -0.000321) 8 O ( 0.000000, 0.000000, 0.041610) 9 O ( 0.000000, 0.000000, -0.000900) 10 O ( 0.000000, 0.000000, 0.000687) 11 O ( 0.000000, 0.000000, 0.000714) 12 O ( 0.000000, 0.000000, -0.075985) 13 O ( 0.000000, 0.000000, 0.064195) 14 O ( 0.000000, 0.000000, 0.002107) 15 O ( 0.000000, 0.000000, 0.027155) 16 O ( 0.000000, 0.000000, -0.008118) 17 O ( 0.000000, 0.000000, -0.008118) 18 O ( 0.000000, 0.000000, -0.002132) 19 O ( 0.000000, 0.000000, -0.003148) 20 O ( 0.000000, 0.000000, -0.001180) 21 O ( 0.000000, 0.000000, -0.001179) 22 O ( 0.000000, 0.000000, 0.018154) 23 O ( 0.000000, 0.000000, 0.083970) 24 O ( 0.000000, 0.000000, 0.000271) 25 O ( 0.000000, 0.000000, 0.000263) 26 O ( 0.000000, 0.000000, -0.001713) 27 O ( 0.000000, 0.000000, 0.062677) 28 O ( 0.000000, 0.000000, 0.062635) 29 O ( 0.000000, 0.000000, 0.001246) 30 O ( 0.000000, 0.000000, 0.026763) 31 O ( 0.000000, 0.000000, -0.009977) 32 O ( 0.000000, 0.000000, -0.009978) 33 O ( 0.000000, 0.000000, -0.003199) 34 O ( 0.000000, 0.000000, -0.000768) 35 O ( 0.000000, 0.000000, -0.000231) 36 O ( 0.000000, 0.000000, -0.000233) 37 O ( 0.000000, 0.000000, 0.046813) 38 O ( 0.000000, 0.000000, 0.070005) 39 O ( 0.000000, 0.000000, 0.000937) 40 O ( 0.000000, 0.000000, 0.000938) 41 O ( 0.000000, 0.000000, -0.042154) 42 O ( 0.000000, 0.000000, 0.102966) 43 O ( 0.000000, 0.000000, 0.103073) 44 O ( 0.000000, 0.000000, 0.140762) 45 O ( 0.000000, 0.000000, 0.139033) 46 O ( 0.000000, 0.000000, 0.138628) 47 Ru ( 0.000000, 0.000000, -0.168641) 48 Ru ( 0.000000, 0.000000, 0.582003) 49 Ru ( 0.000000, 0.000000, -0.088927) 50 Ru ( 0.000000, 0.000000, 0.015799) 51 Ru ( 0.000000, 0.000000, 0.015820) 52 Ru ( 0.000000, 0.000000, -0.023960) 53 Ru ( 0.000000, 0.000000, 0.916826) 54 Ru ( 0.000000, 0.000000, -0.428358) 55 Ru ( 0.000000, 0.000000, -0.118448) 56 Ru ( 0.000000, 0.000000, 0.561499) 57 Ru ( 0.000000, 0.000000, -0.058708) 58 Ru ( 0.000000, 0.000000, 0.021028) 59 Ru ( 0.000000, 0.000000, 0.066850) 60 Ru ( 0.000000, 0.000000, 0.042805) 61 Ru ( 0.000000, 0.000000, -0.188296) 62 Ru ( 0.000000, 0.000000, -0.127045) 63 Ru ( 0.000000, 0.000000, 0.574284) 64 Ru ( 0.000000, 0.000000, -0.061928) 65 Ru ( 0.000000, 0.000000, 0.026381) 66 Ru ( 0.000000, 0.000000, 0.019570) 67 Ru ( 0.000000, 0.000000, -0.016054) 68 Ni ( 0.000000, 0.000000, 0.986331) 69 Ni ( 0.000000, 0.000000, 1.282888) 70 O ( 0.000000, 0.000000, 0.064335) 71 Ni ( 0.000000, 0.000000, 0.630197) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +384.407055 Potential: -533.714193 External: +0.000000 XC: -381.355595 Entropy (-ST): -1.667673 Local: +23.247147 -------------------------- Free energy: -509.083259 Extrapolated: -508.249423 Dipole-layer corrected work functions: 5.647750, 6.110491 eV Spin contamination: 1.795764 electrons Fermi level: -5.87912 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05093 0.28263 -5.82325 0.12129 0 335 -6.02114 0.26846 -5.76740 0.08218 0 336 -5.99198 0.25186 -5.76603 0.08133 0 337 -5.99015 0.25073 -5.71958 0.05621 1 334 -6.04653 0.28071 -5.77611 0.08769 1 335 -6.03187 0.27388 -5.75557 0.07507 1 336 -6.00948 0.26215 -5.74921 0.07144 1 337 -5.92694 0.20578 -5.69276 0.04476 No gap Forces in eV/Ang: 0 O 0.00005 -0.00208 -0.34336 1 O 0.00001 0.00330 0.40866 2 O -0.47535 -0.00447 -0.67067 3 O 0.47535 -0.00449 -0.67066 4 O -0.00013 0.00687 -0.05689 5 O 0.00034 0.04563 0.53479 6 O -0.01105 -0.01510 -0.07518 7 O 0.01108 -0.01514 -0.07512 8 O 0.00068 0.08345 0.11494 9 O -0.00061 0.05403 0.52768 10 O 0.03064 0.01846 0.01521 11 O -0.03077 0.01850 0.01508 12 O -0.00102 0.02842 0.11438 13 O -0.16029 0.02714 -0.18818 14 O 0.00002 0.00929 -0.31527 15 O 0.00002 0.03281 0.40661 16 O -0.47596 0.00017 -0.66815 17 O 0.47596 0.00016 -0.66814 18 O -0.00001 0.03994 0.05942 19 O 0.00037 -0.02930 0.38834 20 O -0.05519 0.00311 -0.01762 21 O 0.05517 0.00309 -0.01765 22 O -0.00015 -0.03301 0.03009 23 O -0.00013 0.05173 0.05678 24 O 0.00626 -0.00743 -0.04333 25 O -0.00615 -0.00756 -0.04267 26 O 0.00008 -0.02700 -0.01120 27 O -0.05162 0.05565 -0.06867 28 O 0.04909 0.05597 -0.06706 29 O 0.00002 -0.00430 -0.35415 30 O 0.00004 -0.02944 0.39519 31 O -0.46847 0.00364 -0.67335 32 O 0.46845 0.00364 -0.67335 33 O -0.00001 -0.05904 0.03786 34 O 0.00044 -0.02258 0.65088 35 O -0.01939 0.01064 -0.07260 36 O 0.01936 0.01070 -0.07258 37 O -0.00010 0.01220 -0.01671 38 O -0.00005 -0.04970 0.08677 39 O 0.01458 -0.01422 0.01342 40 O -0.01474 -0.01417 0.01316 41 O -0.00063 0.01503 0.10159 42 O -0.15244 0.01536 0.10839 43 O 0.15903 0.01630 0.10439 44 O 0.00001 0.00083 1.50913 45 O 0.00000 -0.00558 1.51909 46 O -0.00000 0.00534 1.51551 47 Ru 0.00001 -0.00256 1.65648 48 Ru -0.00000 -0.00000 -2.46216 49 Ru 0.00005 -0.00508 0.30778 50 Ru -0.00023 0.01089 -0.30409 51 Ru -0.00032 -0.02201 0.06161 52 Ru 0.00035 0.02029 -0.34964 53 Ru 0.00272 -0.12421 -1.10414 54 Ru 0.00108 -0.20071 0.48098 55 Ru 0.00002 0.00210 1.64844 56 Ru -0.00001 0.00675 -2.44641 57 Ru -0.00008 -0.13532 0.17120 58 Ru -0.00017 0.00874 -0.28490 59 Ru -0.00008 0.00219 0.04373 60 Ru -0.00002 0.00110 0.06718 61 Ru -0.00121 -0.03056 0.02817 62 Ru 0.00002 0.00030 1.65899 63 Ru -0.00001 -0.00707 -2.45482 64 Ru -0.00013 0.11833 0.17837 65 Ru -0.00019 -0.02367 -0.32703 66 Ru 0.00011 0.03197 -0.02619 67 Ru 0.00023 -0.05836 -0.34577 68 Ni 0.00014 0.08565 0.14953 69 Ni -0.00014 -0.03101 0.14494 70 O 0.16209 0.02742 -0.18622 71 Ni 0.00048 0.07608 0.14901 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197685 0.000253 20.160800 ( 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 -0.001361 0.048377 23.361269 ( 0.0000, 0.0000, 0.0000) 9 O 3.197671 -0.003062 22.727112 ( 0.0000, 0.0000, 0.0000) 10 O 1.240305 1.551002 21.415100 ( 0.0000, 0.0000, 0.0000) 11 O 5.154996 1.551179 21.414865 ( 0.0000, 0.0000, 0.0000) 12 O 0.000278 0.064455 25.870846 ( 0.0000, 0.0000, 0.0000) 13 O 4.422067 1.496486 24.801309 ( 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 3.197669 3.094115 20.159767 ( 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 -0.000440 3.092801 23.378084 ( 0.0000, 0.0000, 0.0000) 23 O 3.197759 3.105830 22.606047 ( 0.0000, 0.0000, 0.0000) 24 O 1.235486 4.654047 21.414598 ( 0.0000, 0.0000, 0.0000) 25 O 5.159958 4.654143 21.414262 ( 0.0000, 0.0000, 0.0000) 26 O -0.000350 3.103895 25.795344 ( 0.0000, 0.0000, 0.0000) 27 O 4.450155 4.675677 24.742598 ( 0.0000, 0.0000, 0.0000) 28 O 1.944045 4.675723 24.742317 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197646 6.226014 20.160173 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000308 6.191414 23.382446 ( 0.0000, 0.0000, 0.0000) 38 O 3.197687 6.211863 22.587675 ( 0.0000, 0.0000, 0.0000) 39 O 1.246093 7.774388 21.424003 ( 0.0000, 0.0000, 0.0000) 40 O 5.149166 7.774184 21.423787 ( 0.0000, 0.0000, 0.0000) 41 O -0.000672 6.141483 25.938382 ( 0.0000, 0.0000, 0.0000) 42 O 4.428729 7.759296 24.801133 ( 0.0000, 0.0000, 0.0000) 43 O 1.965056 7.759030 24.800285 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000154 -0.001778 21.441724 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197649 1.551534 21.444560 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196675 -0.055012 24.623425 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000830 1.518158 24.751434 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000017 3.101520 21.445336 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197716 4.657581 21.411322 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000488 4.762593 24.782578 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000031 6.214269 21.455666 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197651 7.773732 21.439188 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197105 6.183346 24.542873 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197203 3.120379 24.567120 ( 0.0000, 0.0000, 2.8000) 70 O 1.971684 1.496743 24.799650 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000848 7.786268 24.684255 ( 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 04:10:15 -2.04 +inf -508.548272 3 1 +5.5369 iter: 2 04:11:16 -2.11 -2.47 -530.363560 3 1 +2.7572 iter: 3 04:12:16 -2.24 -1.46 -508.245100 3 1 +4.8580 iter: 4 04:13:17 -2.85 -2.58 -508.313321 3 1 +5.4323 iter: 5 04:14:17 -3.43 -2.91 -508.294048 3 1 +5.6388 iter: 6 04:15:18 -3.91 -3.30 -508.295274 2 1 +5.7531 iter: 7 04:16:18 -4.27 -3.16 -508.294306 2 1 +5.7731 iter: 8 04:17:19 -4.51 -3.33 -508.300610 2 1 +5.7357 iter: 9 04:18:19 -4.92 -3.33 -508.295030 2 1 +5.7589 iter: 10 04:19:20 -5.18 -3.67 -508.295313 3 1 +5.7435 iter: 11 04:20:20 -5.28 -3.57 -508.299071 3 1 +5.7403 iter: 12 04:21:20 -5.20 -3.46 -508.294029 2 1 +5.7595 iter: 13 04:22:20 -5.42 -3.80 -508.294053 2 1 +5.7501 iter: 14 04:23:20 -5.77 -4.07 -508.294671 2 1 +5.7460 iter: 15 04:24:20 -6.15 -4.19 -508.294062 2 1 +5.7489 iter: 16 04:25:20 -6.54 -4.05 -508.294558 2 1 +5.7390 iter: 17 04:26:21 -6.78 -4.24 -508.294895 2 1 +5.7359 iter: 18 04:27:21 -6.86 -4.20 -508.294359 2 1 +5.7355 iter: 19 04:28:21 -6.70 -4.35 -508.294510 2 1 +5.7276 iter: 20 04:29:22 -6.62 -4.38 -508.294827 2 1 +5.7215 iter: 21 04:30:22 -6.66 -4.37 -508.294326 2 1 +5.7206 iter: 22 04:31:23 -6.73 -4.46 -508.294563 2 1 +5.7132 iter: 23 04:32:22 -6.91 -4.59 -508.294559 2 1 +5.7110 iter: 24 04:33:23 -7.07 -4.68 -508.294390 2 1 +5.7083 iter: 25 04:34:23 -7.05 -4.70 -508.294394 2 1 +5.7042 iter: 26 04:35:24 -7.05 -4.75 -508.294560 2 1 +5.7009 iter: 27 04:36:24 -7.01 -4.70 -508.294190 2 1 +5.6991 iter: 28 04:37:24 -7.15 -4.45 -508.294376 2 1 +5.6950 iter: 29 04:38:24 -7.49 -4.83 -508.294352 2 1 +5.6934 Converged after 29 iterations. Dipole moment: (-59.410783, -49.448927, -0.157123) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.709284) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001519) 1 O ( 0.000000, 0.000000, 0.026015) 2 O ( 0.000000, 0.000000, -0.009816) 3 O ( 0.000000, 0.000000, -0.009816) 4 O ( 0.000000, 0.000000, -0.004613) 5 O ( 0.000000, 0.000000, -0.001027) 6 O ( 0.000000, 0.000000, -0.000453) 7 O ( 0.000000, 0.000000, -0.000453) 8 O ( 0.000000, 0.000000, 0.041795) 9 O ( 0.000000, 0.000000, 0.003307) 10 O ( 0.000000, 0.000000, 0.000398) 11 O ( 0.000000, 0.000000, 0.000424) 12 O ( 0.000000, 0.000000, -0.063295) 13 O ( 0.000000, 0.000000, 0.055864) 14 O ( 0.000000, 0.000000, 0.001948) 15 O ( 0.000000, 0.000000, 0.026875) 16 O ( 0.000000, 0.000000, -0.008208) 17 O ( 0.000000, 0.000000, -0.008208) 18 O ( 0.000000, 0.000000, -0.000961) 19 O ( 0.000000, 0.000000, -0.002517) 20 O ( 0.000000, 0.000000, -0.001298) 21 O ( 0.000000, 0.000000, -0.001296) 22 O ( 0.000000, 0.000000, 0.016158) 23 O ( 0.000000, 0.000000, 0.084732) 24 O ( 0.000000, 0.000000, 0.000133) 25 O ( 0.000000, 0.000000, 0.000127) 26 O ( 0.000000, 0.000000, -0.000142) 27 O ( 0.000000, 0.000000, 0.062690) 28 O ( 0.000000, 0.000000, 0.062638) 29 O ( 0.000000, 0.000000, 0.000845) 30 O ( 0.000000, 0.000000, 0.026421) 31 O ( 0.000000, 0.000000, -0.010127) 32 O ( 0.000000, 0.000000, -0.010129) 33 O ( 0.000000, 0.000000, -0.002105) 34 O ( 0.000000, 0.000000, -0.000646) 35 O ( 0.000000, 0.000000, -0.000303) 36 O ( 0.000000, 0.000000, -0.000305) 37 O ( 0.000000, 0.000000, 0.046977) 38 O ( 0.000000, 0.000000, 0.069522) 39 O ( 0.000000, 0.000000, 0.000948) 40 O ( 0.000000, 0.000000, 0.000950) 41 O ( 0.000000, 0.000000, -0.043742) 42 O ( 0.000000, 0.000000, 0.081361) 43 O ( 0.000000, 0.000000, 0.081473) 44 O ( 0.000000, 0.000000, 0.141101) 45 O ( 0.000000, 0.000000, 0.138546) 46 O ( 0.000000, 0.000000, 0.138478) 47 Ru ( 0.000000, 0.000000, -0.170597) 48 Ru ( 0.000000, 0.000000, 0.581713) 49 Ru ( 0.000000, 0.000000, -0.088475) 50 Ru ( 0.000000, 0.000000, 0.018234) 51 Ru ( 0.000000, 0.000000, 0.012273) 52 Ru ( 0.000000, 0.000000, -0.003307) 53 Ru ( 0.000000, 0.000000, 0.722169) 54 Ru ( 0.000000, 0.000000, -0.368641) 55 Ru ( 0.000000, 0.000000, -0.118162) 56 Ru ( 0.000000, 0.000000, 0.558823) 57 Ru ( 0.000000, 0.000000, -0.061600) 58 Ru ( 0.000000, 0.000000, 0.022589) 59 Ru ( 0.000000, 0.000000, 0.050324) 60 Ru ( 0.000000, 0.000000, 0.045853) 61 Ru ( 0.000000, 0.000000, -0.190636) 62 Ru ( 0.000000, 0.000000, -0.130507) 63 Ru ( 0.000000, 0.000000, 0.574613) 64 Ru ( 0.000000, 0.000000, -0.063371) 65 Ru ( 0.000000, 0.000000, 0.026556) 66 Ru ( 0.000000, 0.000000, 0.023511) 67 Ru ( 0.000000, 0.000000, -0.006866) 68 Ni ( 0.000000, 0.000000, 0.970988) 69 Ni ( 0.000000, 0.000000, 1.286250) 70 O ( 0.000000, 0.000000, 0.056006) 71 Ni ( 0.000000, 0.000000, 0.625876) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +385.263511 Potential: -534.515858 External: +0.000000 XC: -381.446539 Entropy (-ST): -1.676842 Local: +23.242954 -------------------------- Free energy: -509.132774 Extrapolated: -508.294352 Dipole-layer corrected work functions: 5.647389, 6.124088 eV Spin contamination: 1.700745 electrons Fermi level: -5.88574 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03693 0.27311 -5.82938 0.12091 0 335 -6.02678 0.26794 -5.79375 0.09499 0 336 -5.99851 0.25181 -5.77294 0.08151 0 337 -5.99630 0.25044 -5.73861 0.06225 1 334 -6.04513 0.27706 -5.78257 0.08759 1 335 -6.03700 0.27315 -5.76254 0.07528 1 336 -6.00278 0.25440 -5.75277 0.06974 1 337 -5.93083 0.20362 -5.70147 0.04558 No gap Forces in eV/Ang: 0 O 0.00005 -0.00264 -0.34380 1 O 0.00001 0.00354 0.40340 2 O -0.47570 -0.00450 -0.66975 3 O 0.47570 -0.00451 -0.66974 4 O -0.00009 0.00799 -0.06956 5 O 0.00034 0.04138 0.54409 6 O -0.00966 -0.01657 -0.07398 7 O 0.00969 -0.01661 -0.07392 8 O 0.00044 0.08036 0.12339 9 O -0.00033 0.05635 0.18751 10 O 0.02327 0.01599 0.00980 11 O -0.02336 0.01605 0.00971 12 O -0.00127 0.00221 0.15295 13 O -0.19067 0.02774 -0.26456 14 O 0.00002 0.00953 -0.31496 15 O 0.00002 0.03430 0.40909 16 O -0.47618 0.00018 -0.66720 17 O 0.47618 0.00017 -0.66719 18 O -0.00000 0.06669 0.03765 19 O 0.00036 -0.03182 0.39468 20 O -0.05533 0.00314 -0.01464 21 O 0.05531 0.00313 -0.01467 22 O -0.00019 -0.05889 0.03838 23 O -0.00014 0.02875 0.03602 24 O 0.00090 -0.00468 -0.03684 25 O -0.00085 -0.00491 -0.03605 26 O -0.00034 -0.02745 -0.00428 27 O -0.07833 0.03918 -0.06523 28 O 0.07832 0.03876 -0.06327 29 O 0.00002 -0.00477 -0.35472 30 O 0.00004 -0.03041 0.39779 31 O -0.46898 0.00372 -0.67242 32 O 0.46896 0.00372 -0.67242 33 O -0.00004 -0.08128 0.01834 34 O 0.00043 -0.02057 0.64852 35 O -0.01911 0.01180 -0.07099 36 O 0.01908 0.01185 -0.07098 37 O -0.00007 0.03121 0.00004 38 O -0.00007 -0.02366 0.08054 39 O 0.01147 -0.01058 0.00901 40 O -0.01160 -0.01062 0.00874 41 O -0.00035 0.02566 0.08708 42 O -0.20648 0.02582 0.01799 43 O 0.21226 0.02824 0.01996 44 O 0.00001 0.00045 1.50847 45 O 0.00000 -0.00548 1.52033 46 O -0.00000 0.00537 1.51619 47 Ru 0.00001 -0.00303 1.65887 48 Ru 0.00000 -0.00045 -2.45797 49 Ru 0.00004 -0.00519 0.29637 50 Ru -0.00023 0.01286 -0.30229 51 Ru -0.00028 -0.01543 0.08116 52 Ru 0.00031 0.01621 -0.31840 53 Ru 0.00445 -0.13662 -0.54446 54 Ru 0.00113 -0.18563 0.42758 55 Ru 0.00002 0.00200 1.65011 56 Ru -0.00001 0.00674 -2.44413 57 Ru -0.00008 -0.13724 0.16170 58 Ru -0.00017 0.00683 -0.28484 59 Ru -0.00004 -0.00378 0.06119 60 Ru -0.00002 0.00048 0.08567 61 Ru -0.00127 -0.03613 0.03620 62 Ru 0.00002 0.00083 1.66101 63 Ru -0.00001 -0.00656 -2.45081 64 Ru -0.00013 0.11854 0.16653 65 Ru -0.00019 -0.02063 -0.32669 66 Ru 0.00013 0.03117 -0.02034 67 Ru 0.00017 -0.04647 -0.32002 68 Ni 0.00036 0.10633 0.14318 69 Ni -0.00035 -0.04919 0.14510 70 O 0.19149 0.03003 -0.26413 71 Ni 0.00103 0.06639 0.13708 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197681 0.000236 20.159573 ( 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 -0.001348 0.050421 23.364448 ( 0.0000, 0.0000, 0.0000) 9 O 3.197660 -0.002080 22.726676 ( 0.0000, 0.0000, 0.0000) 10 O 1.240662 1.551303 21.415300 ( 0.0000, 0.0000, 0.0000) 11 O 5.154634 1.551475 21.415065 ( 0.0000, 0.0000, 0.0000) 12 O 0.000250 0.065117 25.877084 ( 0.0000, 0.0000, 0.0000) 13 O 4.418855 1.493959 24.800585 ( 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 3.197670 3.095059 20.160131 ( 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 -0.000438 3.091889 23.378544 ( 0.0000, 0.0000, 0.0000) 23 O 3.197753 3.107266 22.608021 ( 0.0000, 0.0000, 0.0000) 24 O 1.235523 4.653959 21.413455 ( 0.0000, 0.0000, 0.0000) 25 O 5.159922 4.654051 21.413138 ( 0.0000, 0.0000, 0.0000) 26 O -0.000359 3.102642 25.796969 ( 0.0000, 0.0000, 0.0000) 27 O 4.451394 4.677445 24.740611 ( 0.0000, 0.0000, 0.0000) 28 O 1.942719 4.677484 24.740345 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197647 6.224549 20.160466 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000310 6.191698 23.382274 ( 0.0000, 0.0000, 0.0000) 38 O 3.197689 6.210417 22.589330 ( 0.0000, 0.0000, 0.0000) 39 O 1.245962 7.774163 21.424320 ( 0.0000, 0.0000, 0.0000) 40 O 5.149291 7.773971 21.424098 ( 0.0000, 0.0000, 0.0000) 41 O -0.000695 6.140512 25.940950 ( 0.0000, 0.0000, 0.0000) 42 O 4.426442 7.761495 24.808727 ( 0.0000, 0.0000, 0.0000) 43 O 1.967567 7.761355 24.807950 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000157 -0.001235 21.443395 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197650 1.554070 21.437178 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196799 -0.057375 24.583495 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000798 1.515208 24.764203 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000019 3.101279 21.447429 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197717 4.657291 21.412754 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000532 4.763139 24.782558 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000030 6.214449 21.455144 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197655 7.770627 21.431710 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197102 6.185179 24.547506 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197193 3.120664 24.570203 ( 0.0000, 0.0000, 2.8000) 70 O 1.974907 1.494233 24.798968 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000831 7.785716 24.688835 ( 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 04:40:39 -1.98 +inf -508.421110 3 1 +5.5808 iter: 2 04:41:39 -2.47 -2.71 -513.199679 3 1 +5.3509 iter: 3 04:42:39 -2.71 -1.73 -508.370288 3 1 +5.2481 iter: 4 04:43:39 -3.24 -2.62 -508.333635 3 1 +5.4988 iter: 5 04:44:39 -3.83 -3.09 -508.332012 3 1 +5.4908 iter: 6 04:45:39 -4.18 -3.18 -508.324826 2 1 +5.6031 iter: 7 04:46:39 -4.58 -3.06 -508.321120 2 1 +5.5834 iter: 8 04:47:39 -4.91 -3.41 -508.321821 2 1 +5.5638 iter: 9 04:48:39 -5.18 -3.58 -508.321816 2 1 +5.5473 iter: 10 04:49:39 -5.29 -3.66 -508.321654 2 1 +5.5656 iter: 11 04:50:39 -5.25 -3.63 -508.324257 3 1 +5.5121 iter: 12 04:51:39 -5.16 -3.49 -508.320235 2 1 +5.5573 iter: 13 04:52:39 -5.22 -3.30 -508.322776 2 1 +5.5208 iter: 14 04:53:39 -5.79 -3.80 -508.321150 2 1 +5.5156 iter: 15 04:54:39 -6.16 -4.17 -508.321356 2 1 +5.5110 iter: 16 04:55:39 -6.41 -4.19 -508.321072 2 1 +5.5114 iter: 17 04:56:39 -6.65 -4.16 -508.321537 2 1 +5.4988 iter: 18 04:57:39 -6.59 -4.12 -508.321239 2 1 +5.4938 iter: 19 04:58:39 -6.48 -4.44 -508.321929 2 1 +5.4857 iter: 20 04:59:39 -6.43 -4.23 -508.321234 2 1 +5.4805 iter: 21 05:00:39 -6.48 -4.33 -508.321692 2 1 +5.4721 iter: 22 05:01:38 -6.72 -4.62 -508.321610 1 1 +5.4682 iter: 23 05:02:38 -6.99 -4.65 -508.321657 2 1 +5.4645 iter: 24 05:03:38 -7.16 -4.63 -508.321602 2 1 +5.4628 iter: 25 05:04:39 -6.91 -4.62 -508.321717 2 1 +5.4548 iter: 26 05:05:39 -6.81 -4.71 -508.321602 2 1 +5.4493 iter: 27 05:06:39 -6.93 -4.64 -508.321709 2 1 +5.4452 iter: 28 05:07:39 -7.16 -4.70 -508.321698 2 1 +5.4434 iter: 29 05:08:39 -7.56 -4.70 -508.321585 2 1 +5.4460 Converged after 29 iterations. Dipole moment: (-59.409389, -49.602185, -0.159332) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.468717) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001678) 1 O ( 0.000000, 0.000000, 0.025797) 2 O ( 0.000000, 0.000000, -0.009988) 3 O ( 0.000000, 0.000000, -0.009988) 4 O ( 0.000000, 0.000000, -0.003199) 5 O ( 0.000000, 0.000000, -0.000711) 6 O ( 0.000000, 0.000000, -0.000653) 7 O ( 0.000000, 0.000000, -0.000652) 8 O ( 0.000000, 0.000000, 0.042768) 9 O ( 0.000000, 0.000000, 0.005672) 10 O ( 0.000000, 0.000000, 0.000161) 11 O ( 0.000000, 0.000000, 0.000183) 12 O ( 0.000000, 0.000000, -0.050592) 13 O ( 0.000000, 0.000000, 0.047162) 14 O ( 0.000000, 0.000000, 0.001691) 15 O ( 0.000000, 0.000000, 0.026572) 16 O ( 0.000000, 0.000000, -0.008474) 17 O ( 0.000000, 0.000000, -0.008475) 18 O ( 0.000000, 0.000000, -0.000271) 19 O ( 0.000000, 0.000000, -0.001723) 20 O ( 0.000000, 0.000000, -0.001441) 21 O ( 0.000000, 0.000000, -0.001439) 22 O ( 0.000000, 0.000000, 0.013806) 23 O ( 0.000000, 0.000000, 0.085594) 24 O ( 0.000000, 0.000000, 0.000039) 25 O ( 0.000000, 0.000000, 0.000035) 26 O ( 0.000000, 0.000000, 0.001713) 27 O ( 0.000000, 0.000000, 0.062273) 28 O ( 0.000000, 0.000000, 0.062223) 29 O ( 0.000000, 0.000000, 0.000303) 30 O ( 0.000000, 0.000000, 0.026059) 31 O ( 0.000000, 0.000000, -0.010411) 32 O ( 0.000000, 0.000000, -0.010413) 33 O ( 0.000000, 0.000000, -0.001414) 34 O ( 0.000000, 0.000000, -0.000402) 35 O ( 0.000000, 0.000000, -0.000449) 36 O ( 0.000000, 0.000000, -0.000450) 37 O ( 0.000000, 0.000000, 0.047291) 38 O ( 0.000000, 0.000000, 0.069602) 39 O ( 0.000000, 0.000000, 0.000817) 40 O ( 0.000000, 0.000000, 0.000819) 41 O ( 0.000000, 0.000000, -0.046770) 42 O ( 0.000000, 0.000000, 0.060338) 43 O ( 0.000000, 0.000000, 0.060400) 44 O ( 0.000000, 0.000000, 0.141732) 45 O ( 0.000000, 0.000000, 0.138234) 46 O ( 0.000000, 0.000000, 0.138489) 47 Ru ( 0.000000, 0.000000, -0.174735) 48 Ru ( 0.000000, 0.000000, 0.584001) 49 Ru ( 0.000000, 0.000000, -0.090526) 50 Ru ( 0.000000, 0.000000, 0.021147) 51 Ru ( 0.000000, 0.000000, 0.005864) 52 Ru ( 0.000000, 0.000000, 0.022994) 53 Ru ( 0.000000, 0.000000, 0.509375) 54 Ru ( 0.000000, 0.000000, -0.304360) 55 Ru ( 0.000000, 0.000000, -0.120506) 56 Ru ( 0.000000, 0.000000, 0.557986) 57 Ru ( 0.000000, 0.000000, -0.066345) 58 Ru ( 0.000000, 0.000000, 0.024200) 59 Ru ( 0.000000, 0.000000, 0.035352) 60 Ru ( 0.000000, 0.000000, 0.043983) 61 Ru ( 0.000000, 0.000000, -0.201176) 62 Ru ( 0.000000, 0.000000, -0.136603) 63 Ru ( 0.000000, 0.000000, 0.577793) 64 Ru ( 0.000000, 0.000000, -0.066777) 65 Ru ( 0.000000, 0.000000, 0.027656) 66 Ru ( 0.000000, 0.000000, 0.026278) 67 Ru ( 0.000000, 0.000000, 0.008927) 68 Ni ( 0.000000, 0.000000, 0.959942) 69 Ni ( 0.000000, 0.000000, 1.287360) 70 O ( 0.000000, 0.000000, 0.047288) 71 Ni ( 0.000000, 0.000000, 0.632507) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +386.402360 Potential: -535.535843 External: +0.000000 XC: -381.582003 Entropy (-ST): -1.682038 Local: +23.234920 -------------------------- Free energy: -509.162604 Extrapolated: -508.321585 Dipole-layer corrected work functions: 5.648284, 6.131684 eV Spin contamination: 1.622281 electrons Fermi level: -5.88998 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.02887 0.26681 -5.83239 0.11996 0 335 -6.00811 0.25506 -5.83054 0.11854 0 336 -6.00064 0.25049 -5.77505 0.08020 0 337 -5.99910 0.24954 -5.75016 0.06603 1 334 -6.04663 0.27576 -5.78764 0.08812 1 335 -6.03946 0.27226 -5.76644 0.07508 1 336 -5.98897 0.24302 -5.75281 0.06744 1 337 -5.93429 0.20299 -5.70970 0.04717 No gap Forces in eV/Ang: 0 O 0.00005 -0.00304 -0.34571 1 O 0.00001 0.00387 0.39627 2 O -0.47653 -0.00463 -0.67032 3 O 0.47653 -0.00464 -0.67031 4 O -0.00003 0.00839 -0.07998 5 O 0.00034 0.03444 0.56006 6 O -0.00831 -0.01737 -0.07294 7 O 0.00833 -0.01741 -0.07289 8 O -0.00105 0.07160 0.13424 9 O 0.00007 0.04762 -0.22630 10 O 0.01534 0.01397 -0.00012 11 O -0.01545 0.01405 -0.00010 12 O -0.00163 -0.02067 0.19971 13 O -0.17676 0.01905 -0.31178 14 O 0.00002 0.00939 -0.31604 15 O 0.00002 0.03645 0.40966 16 O -0.47667 0.00026 -0.66773 17 O 0.47667 0.00025 -0.66773 18 O 0.00001 0.09082 0.00467 19 O 0.00035 -0.03516 0.40356 20 O -0.05407 0.00298 -0.01399 21 O 0.05405 0.00297 -0.01403 22 O -0.00019 -0.08188 0.04761 23 O -0.00011 0.00225 0.00660 24 O -0.00557 -0.00095 -0.02430 25 O 0.00555 -0.00125 -0.02335 26 O -0.00080 -0.02623 0.01577 27 O -0.09592 0.01630 -0.05556 28 O 0.09689 0.01507 -0.05395 29 O 0.00002 -0.00536 -0.35655 30 O 0.00004 -0.03200 0.39871 31 O -0.46994 0.00385 -0.67299 32 O 0.46992 0.00385 -0.67299 33 O -0.00004 -0.09852 -0.01047 34 O 0.00042 -0.01588 0.64446 35 O -0.01882 0.01234 -0.06930 36 O 0.01879 0.01239 -0.06930 37 O 0.00006 0.04901 0.02545 38 O -0.00014 0.00388 0.06516 39 O 0.00907 -0.00705 0.00165 40 O -0.00916 -0.00715 0.00139 41 O -0.00079 0.02735 0.06793 42 O -0.20601 0.01420 -0.09244 43 O 0.20480 0.01795 -0.09052 44 O 0.00001 0.00004 1.50438 45 O 0.00000 -0.00522 1.51938 46 O -0.00000 0.00528 1.51466 47 Ru 0.00001 -0.00339 1.65892 48 Ru 0.00001 -0.00214 -2.45799 49 Ru 0.00003 -0.00516 0.27068 50 Ru -0.00022 0.01551 -0.29849 51 Ru -0.00022 -0.00182 0.09624 52 Ru 0.00017 0.02106 -0.25454 53 Ru 0.00260 -0.07067 0.13825 54 Ru 0.00130 -0.15307 0.29816 55 Ru 0.00002 0.00187 1.64956 56 Ru -0.00002 0.00664 -2.44608 57 Ru -0.00008 -0.13530 0.14994 58 Ru -0.00016 0.00322 -0.28392 59 Ru 0.00000 -0.00910 0.07437 60 Ru -0.00004 0.00096 0.09408 61 Ru -0.00093 -0.04245 0.03821 62 Ru 0.00002 0.00128 1.66068 63 Ru -0.00000 -0.00485 -2.45156 64 Ru -0.00013 0.11496 0.15213 65 Ru -0.00018 -0.01603 -0.32567 66 Ru 0.00012 0.02072 -0.00807 67 Ru 0.00008 -0.03626 -0.25889 68 Ni 0.00055 0.11352 0.12845 69 Ni -0.00057 -0.06139 0.12758 70 O 0.17933 0.02016 -0.31096 71 Ni 0.00175 0.04526 0.12260 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197679 0.000325 20.158007 ( 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 -0.001364 0.052188 23.367631 ( 0.0000, 0.0000, 0.0000) 9 O 3.197658 -0.001133 22.720940 ( 0.0000, 0.0000, 0.0000) 10 O 1.240958 1.551602 21.415331 ( 0.0000, 0.0000, 0.0000) 11 O 5.154334 1.551773 21.415096 ( 0.0000, 0.0000, 0.0000) 12 O 0.000215 0.065069 25.882792 ( 0.0000, 0.0000, 0.0000) 13 O 4.415377 1.492872 24.796423 ( 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 3.197671 3.096701 20.160127 ( 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 -0.000440 3.090351 23.379374 ( 0.0000, 0.0000, 0.0000) 23 O 3.197750 3.107841 22.608896 ( 0.0000, 0.0000, 0.0000) 24 O 1.235439 4.653930 21.412697 ( 0.0000, 0.0000, 0.0000) 25 O 5.160007 4.654016 21.412403 ( 0.0000, 0.0000, 0.0000) 26 O -0.000376 3.101734 25.798103 ( 0.0000, 0.0000, 0.0000) 27 O 4.450840 4.678345 24.739029 ( 0.0000, 0.0000, 0.0000) 28 O 1.943258 4.678360 24.738788 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197647 6.222605 20.160279 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000309 6.192514 23.382652 ( 0.0000, 0.0000, 0.0000) 38 O 3.197687 6.209912 22.590816 ( 0.0000, 0.0000, 0.0000) 39 O 1.245983 7.773991 21.424450 ( 0.0000, 0.0000, 0.0000) 40 O 5.149267 7.773803 21.424222 ( 0.0000, 0.0000, 0.0000) 41 O -0.000719 6.140361 25.942870 ( 0.0000, 0.0000, 0.0000) 42 O 4.422951 7.762650 24.810702 ( 0.0000, 0.0000, 0.0000) 43 O 1.971094 7.762629 24.809978 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000160 -0.000890 21.445412 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197652 1.555680 21.431049 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196878 -0.058850 24.569908 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000766 1.512211 24.773020 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000019 3.101022 21.449401 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197717 4.657165 21.414589 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000562 4.762884 24.782996 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000028 6.214695 21.454874 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197657 7.768665 21.425453 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197109 6.187431 24.551163 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197179 3.120026 24.573050 ( 0.0000, 0.0000, 2.8000) 70 O 1.978433 1.493158 24.794843 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000797 7.785819 24.692419 ( 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 05:10:53 -2.54 +inf -508.517096 3 1 +4.9886 iter: 2 05:11:54 -2.26 -2.51 -526.933225 3 1 +3.0803 iter: 3 05:12:54 -2.37 -1.49 -508.226468 3 1 +4.9535 iter: 4 05:13:54 -3.00 -3.13 -508.333235 3 1 +5.1707 iter: 5 05:14:54 -3.53 -3.23 -508.332422 3 1 +5.3150 iter: 6 05:15:54 -4.01 -3.34 -508.336627 3 1 +5.3746 iter: 7 05:16:54 -4.46 -3.36 -508.336467 3 1 +5.3885 iter: 8 05:17:54 -4.66 -3.33 -508.340338 2 1 +5.3380 iter: 9 05:18:54 -5.26 -3.55 -508.336498 2 1 +5.3480 iter: 10 05:19:54 -5.54 -3.77 -508.338455 2 1 +5.3333 iter: 11 05:20:54 -5.67 -3.77 -508.339531 2 1 +5.3111 iter: 12 05:21:54 -5.65 -3.65 -508.337523 2 1 +5.3210 iter: 13 05:22:54 -5.87 -4.02 -508.337328 2 1 +5.3079 iter: 14 05:23:54 -6.17 -3.96 -508.337561 2 1 +5.3056 iter: 15 05:24:54 -6.28 -4.40 -508.337631 2 1 +5.2995 iter: 16 05:25:54 -6.42 -4.45 -508.337710 2 1 +5.2929 iter: 17 05:26:54 -6.67 -4.48 -508.338469 2 1 +5.2813 iter: 18 05:27:54 -6.73 -4.16 -508.337821 2 1 +5.2829 iter: 19 05:28:54 -6.75 -4.54 -508.338242 2 1 +5.2734 iter: 20 05:29:54 -6.43 -4.58 -508.338563 2 1 +5.2618 iter: 21 05:30:54 -6.33 -4.70 -508.338715 2 1 +5.2504 iter: 22 05:31:54 -6.50 -4.66 -508.338750 2 1 +5.2440 iter: 23 05:32:54 -6.78 -4.71 -508.338573 2 1 +5.2428 iter: 24 05:33:53 -7.12 -4.73 -508.338691 2 1 +5.2413 iter: 25 05:34:54 -7.15 -4.69 -508.338899 1 1 +5.2352 iter: 26 05:35:53 -6.87 -4.70 -508.339115 2 1 +5.2275 iter: 27 05:36:52 -6.92 -4.75 -508.339118 2 1 +5.2239 iter: 28 05:37:53 -7.01 -4.73 -508.338796 2 1 +5.2295 iter: 29 05:38:53 -7.75 -4.81 -508.338847 2 1 +5.2311 Converged after 29 iterations. Dipole moment: (-59.405317, -49.738418, -0.157803) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.255788) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001723) 1 O ( 0.000000, 0.000000, 0.025658) 2 O ( 0.000000, 0.000000, -0.010040) 3 O ( 0.000000, 0.000000, -0.010041) 4 O ( 0.000000, 0.000000, -0.002494) 5 O ( 0.000000, 0.000000, -0.000461) 6 O ( 0.000000, 0.000000, -0.000863) 7 O ( 0.000000, 0.000000, -0.000862) 8 O ( 0.000000, 0.000000, 0.044359) 9 O ( 0.000000, 0.000000, 0.005247) 10 O ( 0.000000, 0.000000, 0.000086) 11 O ( 0.000000, 0.000000, 0.000107) 12 O ( 0.000000, 0.000000, -0.036028) 13 O ( 0.000000, 0.000000, 0.040045) 14 O ( 0.000000, 0.000000, 0.001409) 15 O ( 0.000000, 0.000000, 0.026279) 16 O ( 0.000000, 0.000000, -0.008680) 17 O ( 0.000000, 0.000000, -0.008681) 18 O ( 0.000000, 0.000000, -0.000272) 19 O ( 0.000000, 0.000000, -0.000973) 20 O ( 0.000000, 0.000000, -0.001573) 21 O ( 0.000000, 0.000000, -0.001571) 22 O ( 0.000000, 0.000000, 0.011461) 23 O ( 0.000000, 0.000000, 0.086096) 24 O ( 0.000000, 0.000000, -0.000059) 25 O ( 0.000000, 0.000000, -0.000061) 26 O ( 0.000000, 0.000000, 0.005112) 27 O ( 0.000000, 0.000000, 0.061421) 28 O ( 0.000000, 0.000000, 0.061376) 29 O ( 0.000000, 0.000000, -0.000271) 30 O ( 0.000000, 0.000000, 0.025752) 31 O ( 0.000000, 0.000000, -0.010571) 32 O ( 0.000000, 0.000000, -0.010573) 33 O ( 0.000000, 0.000000, -0.001418) 34 O ( 0.000000, 0.000000, -0.000130) 35 O ( 0.000000, 0.000000, -0.000611) 36 O ( 0.000000, 0.000000, -0.000612) 37 O ( 0.000000, 0.000000, 0.047366) 38 O ( 0.000000, 0.000000, 0.069679) 39 O ( 0.000000, 0.000000, 0.000573) 40 O ( 0.000000, 0.000000, 0.000577) 41 O ( 0.000000, 0.000000, -0.051809) 42 O ( 0.000000, 0.000000, 0.043781) 43 O ( 0.000000, 0.000000, 0.043806) 44 O ( 0.000000, 0.000000, 0.141869) 45 O ( 0.000000, 0.000000, 0.137602) 46 O ( 0.000000, 0.000000, 0.138088) 47 Ru ( 0.000000, 0.000000, -0.175943) 48 Ru ( 0.000000, 0.000000, 0.584033) 49 Ru ( 0.000000, 0.000000, -0.094165) 50 Ru ( 0.000000, 0.000000, 0.024618) 51 Ru ( 0.000000, 0.000000, -0.005227) 52 Ru ( 0.000000, 0.000000, 0.050803) 53 Ru ( 0.000000, 0.000000, 0.303971) 54 Ru ( 0.000000, 0.000000, -0.226985) 55 Ru ( 0.000000, 0.000000, -0.121762) 56 Ru ( 0.000000, 0.000000, 0.554646) 57 Ru ( 0.000000, 0.000000, -0.071285) 58 Ru ( 0.000000, 0.000000, 0.025254) 59 Ru ( 0.000000, 0.000000, 0.021966) 60 Ru ( 0.000000, 0.000000, 0.035700) 61 Ru ( 0.000000, 0.000000, -0.221549) 62 Ru ( 0.000000, 0.000000, -0.141295) 63 Ru ( 0.000000, 0.000000, 0.578564) 64 Ru ( 0.000000, 0.000000, -0.070371) 65 Ru ( 0.000000, 0.000000, 0.029152) 66 Ru ( 0.000000, 0.000000, 0.027647) 67 Ru ( 0.000000, 0.000000, 0.027769) 68 Ni ( 0.000000, 0.000000, 0.950881) 69 Ni ( 0.000000, 0.000000, 1.284480) 70 O ( 0.000000, 0.000000, 0.040148) 71 Ni ( 0.000000, 0.000000, 0.646424) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +386.438994 Potential: -535.604333 External: +0.000000 XC: -381.558477 Entropy (-ST): -1.685949 Local: +23.227943 -------------------------- Free energy: -509.181822 Extrapolated: -508.338847 Dipole-layer corrected work functions: 5.648005, 6.126765 eV Spin contamination: 1.559176 electrons Fermi level: -5.88739 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.02266 0.26486 -5.83835 0.12660 0 335 -6.00202 0.25295 -5.82730 0.11805 0 336 -5.99701 0.24985 -5.77003 0.07874 0 337 -5.95531 0.22119 -5.75210 0.06847 1 334 -6.04270 0.27512 -5.78762 0.08980 1 335 -6.03456 0.27111 -5.76502 0.07577 1 336 -5.97162 0.23299 -5.74744 0.06597 1 337 -5.93173 0.20303 -5.71304 0.04963 No gap Forces in eV/Ang: 0 O 0.00005 -0.00328 -0.34513 1 O 0.00001 0.00410 0.39270 2 O -0.47541 -0.00475 -0.67017 3 O 0.47540 -0.00476 -0.67016 4 O 0.00000 0.00660 -0.09061 5 O 0.00034 0.02790 0.57359 6 O -0.00808 -0.01676 -0.07159 7 O 0.00810 -0.01679 -0.07154 8 O -0.00295 0.06818 0.13256 9 O 0.00017 0.02735 -0.26276 10 O 0.01115 0.01377 -0.00617 11 O -0.01127 0.01390 -0.00613 12 O -0.00184 -0.02146 0.23628 13 O -0.10551 0.02291 -0.28254 14 O 0.00002 0.00882 -0.31478 15 O 0.00003 0.03703 0.40824 16 O -0.47475 0.00036 -0.66766 17 O 0.47475 0.00036 -0.66765 18 O 0.00001 0.09548 -0.02192 19 O 0.00034 -0.03608 0.40923 20 O -0.05163 0.00271 -0.01624 21 O 0.05161 0.00270 -0.01628 22 O -0.00001 -0.08656 0.04556 23 O -0.00009 -0.01262 -0.00882 24 O -0.00981 0.00124 -0.00896 25 O 0.00960 0.00094 -0.00784 26 O -0.00090 -0.03097 0.03246 27 O -0.09191 0.00455 -0.04554 28 O 0.09260 0.00395 -0.04365 29 O 0.00002 -0.00534 -0.35665 30 O 0.00004 -0.03241 0.39731 31 O -0.46877 0.00391 -0.67288 32 O 0.46875 0.00391 -0.67287 33 O -0.00002 -0.09581 -0.02786 34 O 0.00041 -0.01294 0.64270 35 O -0.01888 0.01175 -0.06745 36 O 0.01885 0.01179 -0.06744 37 O 0.00008 0.04545 0.03492 38 O -0.00014 0.01577 0.04383 39 O 0.00758 -0.00726 -0.00825 40 O -0.00763 -0.00738 -0.00848 41 O -0.00051 0.01749 0.05345 42 O -0.17622 -0.00898 -0.09387 43 O 0.17197 -0.00723 -0.09449 44 O 0.00001 -0.00013 1.50074 45 O 0.00000 -0.00549 1.51877 46 O -0.00000 0.00552 1.51365 47 Ru 0.00002 -0.00342 1.65823 48 Ru 0.00001 -0.00419 -2.45439 49 Ru 0.00002 -0.00459 0.24811 50 Ru -0.00022 0.01687 -0.29388 51 Ru -0.00021 0.01380 0.09849 52 Ru 0.00009 0.04156 -0.17708 53 Ru 0.00146 -0.00615 0.21213 54 Ru 0.00129 -0.10340 0.19051 55 Ru 0.00002 0.00153 1.64832 56 Ru -0.00002 0.00655 -2.44220 57 Ru -0.00008 -0.12862 0.14175 58 Ru -0.00014 -0.00154 -0.27924 59 Ru 0.00001 -0.00874 0.08042 60 Ru -0.00003 0.00303 0.09567 61 Ru -0.00049 -0.03444 0.03021 62 Ru 0.00002 0.00167 1.65937 63 Ru -0.00000 -0.00276 -2.44846 64 Ru -0.00012 0.10762 0.14253 65 Ru -0.00017 -0.01021 -0.32236 66 Ru 0.00009 0.00855 0.00226 67 Ru 0.00002 -0.04436 -0.18822 68 Ni 0.00045 0.10082 0.10901 69 Ni -0.00051 -0.05525 0.09192 70 O 0.10894 0.02264 -0.28360 71 Ni 0.00141 0.01869 0.11585 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197673 0.000700 20.150841 ( 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 -0.001543 0.059038 23.380320 ( 0.0000, 0.0000, 0.0000) 9 O 3.197660 0.001704 22.696862 ( 0.0000, 0.0000, 0.0000) 10 O 1.242002 1.552840 21.415098 ( 0.0000, 0.0000, 0.0000) 11 O 5.153275 1.553012 21.414866 ( 0.0000, 0.0000, 0.0000) 12 O 0.000057 0.064442 25.906680 ( 0.0000, 0.0000, 0.0000) 13 O 4.404699 1.490381 24.778122 ( 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 3.197673 3.104022 20.158778 ( 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 -0.000439 3.083532 23.382892 ( 0.0000, 0.0000, 0.0000) 23 O 3.197737 3.108839 22.610880 ( 0.0000, 0.0000, 0.0000) 24 O 1.234829 4.653936 21.410691 ( 0.0000, 0.0000, 0.0000) 25 O 5.160607 4.653997 21.410495 ( 0.0000, 0.0000, 0.0000) 26 O -0.000448 3.098137 25.802764 ( 0.0000, 0.0000, 0.0000) 27 O 4.447129 4.680785 24.733445 ( 0.0000, 0.0000, 0.0000) 28 O 1.946940 4.680734 24.733340 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197647 6.214600 20.158505 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000305 6.195915 23.384900 ( 0.0000, 0.0000, 0.0000) 38 O 3.197679 6.209106 22.595735 ( 0.0000, 0.0000, 0.0000) 39 O 1.246193 7.773280 21.424341 ( 0.0000, 0.0000, 0.0000) 40 O 5.149048 7.773101 21.424090 ( 0.0000, 0.0000, 0.0000) 41 O -0.000791 6.140065 25.949495 ( 0.0000, 0.0000, 0.0000) 42 O 4.409133 7.765065 24.814342 ( 0.0000, 0.0000, 0.0000) 43 O 1.984812 7.765382 24.813672 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000176 0.000930 21.453877 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197656 1.562270 21.410736 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197115 -0.061342 24.536045 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000641 1.502181 24.800720 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000021 3.100074 21.457402 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197717 4.656940 21.422433 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000650 4.761501 24.784792 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000022 6.215271 21.454426 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197662 7.761320 21.404249 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197137 6.196218 24.564129 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197130 3.116958 24.582667 ( 0.0000, 0.0000, 2.8000) 70 O 1.989366 1.490647 24.776569 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000674 7.785832 24.705783 ( 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 05:41:09 -1.57 +inf -508.592094 3 1 +5.4727 iter: 2 05:42:10 -1.95 -2.40 -527.951224 3 1 +4.1769 iter: 3 05:43:10 -2.06 -1.50 -508.415208 3 1 +4.7201 iter: 4 05:44:11 -2.88 -2.39 -508.415871 3 1 +4.8761 iter: 5 05:45:15 -3.45 -2.72 -508.389840 3 1 +5.0582 iter: 6 05:46:16 -3.87 -2.99 -508.382536 3 1 +5.0620 iter: 7 05:47:16 -4.18 -3.06 -508.371019 2 1 +5.1667 iter: 8 05:48:16 -4.69 -3.12 -508.373565 2 1 +5.1414 iter: 9 05:49:17 -4.64 -3.30 -508.375474 2 1 +5.0927 iter: 10 05:50:17 -4.69 -3.29 -508.370295 2 1 +5.1536 iter: 11 05:51:18 -4.85 -3.35 -508.373547 2 1 +5.1173 iter: 12 05:52:18 -5.01 -3.61 -508.371413 2 1 +5.1158 iter: 13 05:53:19 -5.25 -3.71 -508.371590 2 1 +5.1203 iter: 14 05:54:19 -5.80 -3.62 -508.372677 2 1 +5.1050 iter: 15 05:55:20 -6.02 -3.86 -508.372808 2 1 +5.0868 iter: 16 05:56:20 -6.21 -3.94 -508.372802 2 1 +5.0964 iter: 17 05:57:20 -6.20 -3.76 -508.373908 2 1 +5.0781 iter: 18 05:58:20 -5.94 -4.07 -508.375268 2 1 +5.0538 iter: 19 05:59:21 -6.08 -4.30 -508.374573 2 1 +5.0530 iter: 20 06:00:21 -6.14 -4.09 -508.375971 2 1 +5.0362 iter: 21 06:01:22 -6.18 -4.46 -508.376371 2 1 +5.0223 iter: 22 06:02:22 -6.42 -4.43 -508.376147 2 1 +5.0241 iter: 23 06:03:22 -6.46 -4.38 -508.376855 2 1 +5.0124 iter: 24 06:04:23 -6.47 -4.60 -508.377230 2 1 +5.0029 iter: 25 06:05:22 -6.61 -4.54 -508.377143 2 1 +4.9996 iter: 26 06:06:22 -6.75 -4.66 -508.377604 2 1 +4.9929 iter: 27 06:07:23 -6.62 -4.67 -508.378168 2 1 +4.9821 iter: 28 06:08:23 -6.15 -4.74 -508.379110 2 1 +4.9675 iter: 29 06:09:23 -6.15 -4.37 -508.379407 2 1 +4.9571 iter: 30 06:10:23 -6.38 -4.84 -508.379405 2 1 +4.9537 iter: 31 06:11:23 -6.80 -4.81 -508.379480 2 1 +4.9524 iter: 32 06:12:23 -7.41 -4.47 -508.379254 2 1 +4.9530 Converged after 32 iterations. Dipole moment: (-59.382967, -50.381936, -0.151787) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.984512) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001613) 1 O ( 0.000000, 0.000000, 0.025680) 2 O ( 0.000000, 0.000000, -0.010037) 3 O ( 0.000000, 0.000000, -0.010038) 4 O ( 0.000000, 0.000000, -0.001014) 5 O ( 0.000000, 0.000000, -0.000237) 6 O ( 0.000000, 0.000000, -0.001217) 7 O ( 0.000000, 0.000000, -0.001217) 8 O ( 0.000000, 0.000000, 0.048552) 9 O ( 0.000000, 0.000000, 0.003159) 10 O ( 0.000000, 0.000000, -0.000049) 11 O ( 0.000000, 0.000000, -0.000025) 12 O ( 0.000000, 0.000000, -0.014757) 13 O ( 0.000000, 0.000000, 0.029643) 14 O ( 0.000000, 0.000000, 0.001004) 15 O ( 0.000000, 0.000000, 0.025918) 16 O ( 0.000000, 0.000000, -0.008936) 17 O ( 0.000000, 0.000000, -0.008937) 18 O ( 0.000000, 0.000000, -0.000451) 19 O ( 0.000000, 0.000000, 0.000166) 20 O ( 0.000000, 0.000000, -0.001673) 21 O ( 0.000000, 0.000000, -0.001672) 22 O ( 0.000000, 0.000000, 0.008471) 23 O ( 0.000000, 0.000000, 0.087358) 24 O ( 0.000000, 0.000000, 0.000011) 25 O ( 0.000000, 0.000000, 0.000015) 26 O ( 0.000000, 0.000000, 0.009667) 27 O ( 0.000000, 0.000000, 0.059049) 28 O ( 0.000000, 0.000000, 0.059014) 29 O ( 0.000000, 0.000000, -0.001049) 30 O ( 0.000000, 0.000000, 0.025400) 31 O ( 0.000000, 0.000000, -0.010667) 32 O ( 0.000000, 0.000000, -0.010669) 33 O ( 0.000000, 0.000000, -0.001545) 34 O ( 0.000000, 0.000000, 0.000423) 35 O ( 0.000000, 0.000000, -0.000918) 36 O ( 0.000000, 0.000000, -0.000919) 37 O ( 0.000000, 0.000000, 0.048365) 38 O ( 0.000000, 0.000000, 0.071416) 39 O ( 0.000000, 0.000000, 0.000135) 40 O ( 0.000000, 0.000000, 0.000143) 41 O ( 0.000000, 0.000000, -0.061883) 42 O ( 0.000000, 0.000000, 0.020181) 43 O ( 0.000000, 0.000000, 0.020183) 44 O ( 0.000000, 0.000000, 0.142222) 45 O ( 0.000000, 0.000000, 0.137133) 46 O ( 0.000000, 0.000000, 0.137952) 47 Ru ( 0.000000, 0.000000, -0.176363) 48 Ru ( 0.000000, 0.000000, 0.586338) 49 Ru ( 0.000000, 0.000000, -0.100519) 50 Ru ( 0.000000, 0.000000, 0.029436) 51 Ru ( 0.000000, 0.000000, -0.022639) 52 Ru ( 0.000000, 0.000000, 0.093697) 53 Ru ( 0.000000, 0.000000, 0.009003) 54 Ru ( 0.000000, 0.000000, -0.108040) 55 Ru ( 0.000000, 0.000000, -0.123740) 56 Ru ( 0.000000, 0.000000, 0.551651) 57 Ru ( 0.000000, 0.000000, -0.077798) 58 Ru ( 0.000000, 0.000000, 0.025754) 59 Ru ( 0.000000, 0.000000, 0.008646) 60 Ru ( 0.000000, 0.000000, 0.021640) 61 Ru ( 0.000000, 0.000000, -0.260521) 62 Ru ( 0.000000, 0.000000, -0.147023) 63 Ru ( 0.000000, 0.000000, 0.582219) 64 Ru ( 0.000000, 0.000000, -0.075003) 65 Ru ( 0.000000, 0.000000, 0.031485) 66 Ru ( 0.000000, 0.000000, 0.029506) 67 Ru ( 0.000000, 0.000000, 0.060183) 68 Ni ( 0.000000, 0.000000, 0.937564) 69 Ni ( 0.000000, 0.000000, 1.275250) 70 O ( 0.000000, 0.000000, 0.029704) 71 Ni ( 0.000000, 0.000000, 0.690802) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +386.650029 Potential: -535.843482 External: +0.000000 XC: -381.562791 Entropy (-ST): -1.678589 Local: +23.216285 -------------------------- Free energy: -509.218548 Extrapolated: -508.379254 Dipole-layer corrected work functions: 5.647758, 6.108266 eV Spin contamination: 1.554298 electrons Fermi level: -5.87801 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.00752 0.26167 -5.83232 0.12924 0 335 -5.99684 0.25548 -5.81318 0.11446 0 336 -5.98271 0.24673 -5.75666 0.07636 0 337 -5.89432 0.18022 -5.74565 0.07007 1 334 -6.03488 0.27587 -5.78368 0.09341 1 335 -6.02197 0.26947 -5.75672 0.07639 1 336 -5.94031 0.21697 -5.73495 0.06434 1 337 -5.92500 0.20512 -5.70794 0.05146 Gap: 0.023 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00004 -0.00398 -0.34707 1 O 0.00001 0.00481 0.36883 2 O -0.47572 -0.00481 -0.66999 3 O 0.47571 -0.00482 -0.66998 4 O 0.00008 0.00109 -0.09102 5 O 0.00038 0.01165 0.63290 6 O -0.00820 -0.01248 -0.06684 7 O 0.00822 -0.01251 -0.06680 8 O -0.00070 0.00849 0.12143 9 O 0.00066 -0.06027 -0.39281 10 O -0.00043 0.01070 -0.02848 11 O 0.00023 0.01124 -0.02862 12 O -0.00069 -0.01078 0.25985 13 O 0.15668 0.03174 -0.12787 14 O 0.00002 0.00597 -0.31496 15 O 0.00003 0.03596 0.39887 16 O -0.47352 0.00075 -0.66754 17 O 0.47352 0.00075 -0.66754 18 O 0.00004 0.08733 -0.08045 19 O 0.00030 -0.03994 0.44503 20 O -0.04248 0.00212 -0.02721 21 O 0.04246 0.00211 -0.02727 22 O 0.00062 -0.06616 0.06662 23 O -0.00011 -0.03867 -0.05647 24 O -0.01561 0.00445 0.04927 25 O 0.01503 0.00422 0.05001 26 O -0.00130 -0.01514 0.08242 27 O -0.03580 -0.02412 -0.00387 28 O 0.03917 -0.02140 -0.00278 29 O 0.00002 -0.00367 -0.35843 30 O 0.00004 -0.03149 0.38862 31 O -0.46897 0.00370 -0.67286 32 O 0.46895 0.00370 -0.67286 33 O 0.00013 -0.06496 -0.05998 34 O 0.00034 -0.00321 0.63654 35 O -0.01933 0.00732 -0.06143 36 O 0.01929 0.00735 -0.06141 37 O 0.00023 0.03132 0.06493 38 O -0.00028 0.04272 -0.02263 39 O -0.00124 0.00237 -0.03089 40 O 0.00129 0.00199 -0.03093 41 O 0.00172 -0.04355 -0.01022 42 O 0.05173 0.01469 -0.08098 43 O -0.04617 0.00660 -0.08119 44 O 0.00001 -0.00042 1.49728 45 O 0.00000 -0.00428 1.52207 46 O -0.00000 0.00440 1.51630 47 Ru 0.00002 -0.00333 1.66063 48 Ru 0.00002 -0.01075 -2.44827 49 Ru -0.00000 -0.00301 0.16300 50 Ru -0.00024 0.02076 -0.27071 51 Ru -0.00027 0.03200 0.07682 52 Ru -0.00010 0.02111 0.04295 53 Ru -0.00132 0.07601 0.31394 54 Ru 0.00107 0.00317 -0.16246 55 Ru 0.00001 0.00068 1.64910 56 Ru -0.00002 0.00632 -2.43976 57 Ru -0.00008 -0.09359 0.11221 58 Ru -0.00010 -0.01679 -0.26091 59 Ru -0.00003 -0.00082 0.04447 60 Ru -0.00004 0.01248 0.05264 61 Ru 0.00089 -0.01523 -0.00681 62 Ru 0.00001 0.00249 1.66030 63 Ru 0.00000 0.00367 -2.44410 64 Ru -0.00011 0.07271 0.10951 65 Ru -0.00016 0.00690 -0.30642 66 Ru -0.00008 -0.01692 0.04338 67 Ru -0.00020 0.01835 0.08002 68 Ni -0.00078 -0.00530 -0.00007 69 Ni 0.00014 0.01441 -0.04409 70 O -0.15614 0.02945 -0.12492 71 Ni -0.00044 -0.06643 0.08514 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197674 0.000829 20.148454 ( 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 -0.001571 0.060115 23.383910 ( 0.0000, 0.0000, 0.0000) 9 O 3.197671 0.001329 22.689141 ( 0.0000, 0.0000, 0.0000) 10 O 1.242223 1.553208 21.414675 ( 0.0000, 0.0000, 0.0000) 11 O 5.153050 1.553389 21.414441 ( 0.0000, 0.0000, 0.0000) 12 O 0.000025 0.064105 25.913153 ( 0.0000, 0.0000, 0.0000) 13 O 4.405023 1.491272 24.772282 ( 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 3.197674 3.106461 20.157628 ( 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 -0.000432 3.081506 23.384520 ( 0.0000, 0.0000, 0.0000) 23 O 3.197734 3.108326 22.610154 ( 0.0000, 0.0000, 0.0000) 24 O 1.234534 4.653984 21.411150 ( 0.0000, 0.0000, 0.0000) 25 O 5.160892 4.654038 21.410978 ( 0.0000, 0.0000, 0.0000) 26 O -0.000476 3.097591 25.804175 ( 0.0000, 0.0000, 0.0000) 27 O 4.445373 4.680621 24.732622 ( 0.0000, 0.0000, 0.0000) 28 O 1.948770 4.680599 24.732560 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197649 6.212407 20.157458 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000301 6.196972 23.386188 ( 0.0000, 0.0000, 0.0000) 38 O 3.197673 6.209749 22.596303 ( 0.0000, 0.0000, 0.0000) 39 O 1.246313 7.773202 21.423889 ( 0.0000, 0.0000, 0.0000) 40 O 5.148928 7.773017 21.423634 ( 0.0000, 0.0000, 0.0000) 41 O -0.000772 6.139792 25.950246 ( 0.0000, 0.0000, 0.0000) 42 O 4.407282 7.765276 24.811968 ( 0.0000, 0.0000, 0.0000) 43 O 1.986721 7.765513 24.811303 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000183 0.001362 21.456255 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197657 1.563009 21.408043 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197127 -0.060942 24.541550 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000608 1.500159 24.802028 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000021 3.099979 21.458984 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197716 4.657169 21.424437 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000647 4.760679 24.785176 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000022 6.215283 21.454974 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197660 7.760970 21.402044 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197131 6.197577 24.565742 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197126 3.116384 24.583577 ( 0.0000, 0.0000, 2.8000) 70 O 1.989089 1.491511 24.770788 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000660 7.785501 24.708718 ( 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 06:14:38 -2.97 +inf -508.769708 3 1 +5.2994 iter: 2 06:15:39 -1.85 -2.28 -554.060336 4 1 +5.1208 iter: 3 06:16:39 -1.91 -1.34 -508.341264 4 1 +3.7867 iter: 4 06:17:40 -2.57 -2.45 -508.392332 3 1 +4.5939 iter: 5 06:18:40 -3.09 -2.85 -508.424830 3 1 +4.5998 iter: 6 06:19:40 -3.59 -2.86 -508.401082 2 1 +4.7070 iter: 7 06:20:40 -3.82 -3.18 -508.387154 3 1 +4.8610 iter: 8 06:21:41 -4.53 -3.26 -508.396406 3 1 +4.8157 iter: 9 06:22:40 -4.97 -3.44 -508.392020 2 1 +4.8249 iter: 10 06:23:42 -5.35 -3.77 -508.392340 2 1 +4.8283 iter: 11 06:24:41 -5.62 -3.87 -508.394213 2 1 +4.8064 iter: 12 06:25:42 -5.77 -3.65 -508.392280 2 1 +4.8298 iter: 13 06:26:42 -5.82 -3.91 -508.393389 2 1 +4.8156 iter: 14 06:27:42 -5.83 -4.18 -508.394974 2 1 +4.8008 iter: 15 06:28:42 -5.92 -4.13 -508.393903 2 1 +4.8058 iter: 16 06:29:42 -6.10 -3.92 -508.395083 2 1 +4.7956 iter: 17 06:30:42 -6.35 -4.19 -508.395426 2 1 +4.7856 iter: 18 06:31:42 -6.54 -4.31 -508.395593 2 1 +4.7850 iter: 19 06:32:43 -6.65 -4.19 -508.396338 2 1 +4.7775 iter: 20 06:33:43 -6.33 -4.31 -508.397847 2 1 +4.7618 iter: 21 06:34:43 -6.22 -4.47 -508.398053 2 1 +4.7556 iter: 22 06:35:43 -6.38 -4.30 -508.398597 2 1 +4.7491 iter: 23 06:36:43 -6.66 -4.48 -508.398223 2 1 +4.7503 iter: 24 06:37:43 -6.60 -4.46 -508.399701 2 1 +4.7342 iter: 25 06:38:43 -6.72 -4.30 -508.399005 2 1 +4.7391 iter: 26 06:39:43 -6.71 -4.46 -508.399942 2 1 +4.7334 iter: 27 06:40:43 -6.49 -4.49 -508.400801 2 1 +4.7241 iter: 28 06:41:44 -6.21 -4.57 -508.401792 2 1 +4.7134 iter: 29 06:42:43 -6.34 -4.38 -508.401456 2 1 +4.7133 iter: 30 06:43:44 -6.72 -4.53 -508.401135 2 1 +4.7151 iter: 31 06:44:44 -7.19 -4.53 -508.400990 2 1 +4.7166 iter: 32 06:45:44 -6.70 -4.53 -508.400058 2 1 +4.7219 iter: 33 06:46:45 -6.45 -4.39 -508.401982 2 1 +4.7062 iter: 34 06:47:45 -5.79 -4.11 -508.404171 2 1 +4.6858 iter: 35 06:48:45 -5.66 -4.52 -508.405932 2 1 +4.6688 iter: 36 06:49:46 -5.77 -4.60 -508.403960 2 1 +4.6798 iter: 37 06:50:46 -5.58 -4.50 -508.408138 2 1 +4.6499 iter: 38 06:51:46 -5.37 -4.49 -508.410576 2 1 +4.6235 iter: 39 06:52:47 -5.28 -4.57 -508.412866 2 1 +4.6024 iter: 40 06:53:47 -5.50 -4.35 -508.413712 2 1 +4.5910 iter: 41 06:54:48 -5.50 -4.45 -508.409978 2 1 +4.6107 iter: 42 06:55:48 -5.38 -4.29 -508.405720 2 1 +4.6434 iter: 43 06:56:49 -5.60 -4.25 -508.407945 2 1 +4.6409 iter: 44 06:57:48 -5.92 -4.31 -508.409205 2 1 +4.6279 iter: 45 06:58:49 -6.09 -4.21 -508.410215 2 1 +4.6221 iter: 46 06:59:49 -6.01 -4.48 -508.411905 2 1 +4.6080 iter: 47 07:00:50 -5.66 -4.41 -508.414659 2 1 +4.5832 iter: 48 07:01:50 -4.81 -4.47 -508.402087 2 1 +4.6527 iter: 49 07:02:50 -4.84 -4.14 -508.413603 2 1 +4.5983 iter: 50 07:03:51 -5.35 -3.93 -508.413736 2 1 +4.5869 iter: 51 07:04:51 -4.80 -4.51 -508.419904 2 1 +4.5313 iter: 52 07:05:51 -4.71 -3.89 -508.425184 2 1 +4.4886 iter: 53 07:06:51 -4.56 -3.92 -508.414356 2 1 +4.5445 iter: 54 07:07:51 -5.21 -4.13 -508.415960 2 1 +4.5588 iter: 55 07:08:52 -5.58 -4.28 -508.416865 2 1 +4.5569 iter: 56 07:09:52 -5.41 -4.30 -508.420887 2 1 +4.5227 iter: 57 07:10:53 -4.95 -4.27 -508.426477 2 1 +4.4683 iter: 58 07:11:53 -4.98 -4.36 -508.428692 2 1 +4.4523 iter: 59 07:12:53 -5.25 -4.26 -508.426566 2 1 +4.4706 iter: 60 07:13:52 -5.86 -3.78 -508.427473 2 1 +4.4686 iter: 61 07:14:53 -5.15 -3.83 -508.432183 2 1 +4.4289 iter: 62 07:15:53 -5.21 -3.93 -508.433827 2 1 +4.4146 iter: 63 07:16:54 -4.98 -3.92 -508.427441 2 1 +4.4463 iter: 64 07:17:53 -4.18 -3.92 -508.434413 2 1 +4.3081 iter: 65 07:18:54 -4.23 -3.84 -508.439944 2 1 +4.2505 iter: 66 07:19:54 -3.85 -3.92 -508.422168 2 1 +4.3773 iter: 67 07:20:54 -4.39 -3.75 -508.430191 2 1 +4.4092 iter: 68 07:21:55 -4.70 -3.85 -508.434754 2 1 +4.3887 iter: 69 07:22:55 -4.52 -4.05 -508.438653 2 1 +4.3326 iter: 70 07:23:55 -4.37 -4.18 -508.440412 2 1 +4.2959 iter: 71 07:24:55 -4.25 -3.79 -508.436685 2 1 +4.3424 iter: 72 07:25:55 -5.01 -3.90 -508.440655 2 1 +4.3363 iter: 73 07:26:56 -5.95 -4.03 -508.440782 2 1 +4.3331 iter: 74 07:27:56 -4.69 -4.04 -508.442254 2 1 +4.2753 iter: 75 07:28:56 -4.66 -4.04 -508.443365 2 1 +4.2282 iter: 76 07:29:56 -4.83 -3.91 -508.445370 2 1 +4.2164 iter: 77 07:30:57 -4.27 -3.92 -508.437814 2 1 +4.3104 iter: 78 07:31:57 -4.11 -3.76 -508.423940 2 1 +4.4508 iter: 79 07:32:58 -4.13 -3.36 -508.440567 3 1 +4.3341 iter: 80 07:33:58 -4.95 -3.99 -508.441064 2 1 +4.3341 iter: 81 07:34:59 -5.94 -3.83 -508.441176 2 1 +4.3287 iter: 82 07:35:58 -5.66 -3.81 -508.442574 2 1 +4.3117 iter: 83 07:36:59 -4.47 -3.82 -508.441100 2 1 +4.2390 iter: 84 07:37:59 -4.77 -3.87 -508.444139 2 1 +4.2727 iter: 85 07:39:01 -4.29 -3.58 -508.435525 2 1 +4.1864 iter: 86 07:40:01 -4.46 -3.97 -508.445062 3 1 +4.2430 iter: 87 07:41:01 -4.96 -3.54 -508.441315 2 1 +4.2379 iter: 88 07:42:01 -4.85 -3.42 -508.445674 2 1 +4.2701 iter: 89 07:43:01 -4.36 -3.43 -508.433201 2 1 +4.1888 iter: 90 07:44:01 -4.27 -3.74 -508.427812 2 1 +4.1361 iter: 91 07:45:02 -4.75 -3.83 -508.436083 2 1 +4.0974 iter: 92 07:46:02 -5.22 -3.66 -508.435601 2 1 +4.1073 iter: 93 07:47:02 -4.60 -3.72 -508.447459 2 1 +4.1520 iter: 94 07:48:02 -4.84 -3.68 -508.448487 2 1 +4.1602 iter: 95 07:49:03 -4.98 -3.70 -508.449529 2 1 +4.1761 iter: 96 07:50:02 -5.01 -3.69 -508.446706 2 1 +4.2657 iter: 97 07:51:02 -5.21 -3.45 -508.447821 2 1 +4.2306 iter: 98 07:52:03 -5.98 -4.26 -508.447681 2 1 +4.2244 iter: 99 07:53:03 -6.40 -4.33 -508.447792 2 1 +4.2312 iter: 100 07:54:03 -6.31 -4.37 -508.448508 2 1 +4.2410 iter: 101 07:55:03 -6.56 -4.33 -508.448563 2 1 +4.2381 iter: 102 07:56:03 -6.97 -4.48 -508.448634 2 1 +4.2350 iter: 103 07:57:03 -6.83 -4.40 -508.448539 2 1 +4.2433 iter: 104 07:58:04 -6.65 -4.44 -508.448849 2 1 +4.2455 iter: 105 07:59:03 -6.16 -4.53 -508.449323 2 1 +4.2492 iter: 106 08:00:04 -5.67 -4.37 -508.449431 2 1 +4.2648 iter: 107 08:01:04 -5.51 -4.39 -508.449204 2 1 +4.2838 iter: 108 08:02:03 -5.67 -4.45 -508.448465 2 1 +4.3016 iter: 109 08:03:03 -5.77 -4.33 -508.448419 2 1 +4.3091 iter: 110 08:04:03 -6.05 -4.68 -508.448159 2 1 +4.3131 iter: 111 08:05:04 -6.23 -4.62 -508.447991 2 1 +4.3178 iter: 112 08:06:03 -6.32 -4.58 -508.447981 2 1 +4.3181 iter: 113 08:07:04 -6.49 -4.63 -508.447888 2 1 +4.3220 iter: 114 08:08:03 -6.58 -4.74 -508.447609 2 1 +4.3266 iter: 115 08:09:04 -6.89 -4.85 -508.447813 2 1 +4.3237 iter: 116 08:10:04 -6.90 -4.85 -508.447724 2 1 +4.3267 iter: 117 08:11:05 -7.04 -4.97 -508.447767 2 1 +4.3280 iter: 118 08:12:05 -7.19 -4.86 -508.447930 2 1 +4.3262 iter: 119 08:13:05 -7.58 -5.06 -508.447954 2 1 +4.3258 Converged after 119 iterations. Dipole moment: (-59.378916, -50.456241, -0.154071) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.322882) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001788) 1 O ( 0.000000, 0.000000, 0.025298) 2 O ( 0.000000, 0.000000, -0.011619) 3 O ( 0.000000, 0.000000, -0.011619) 4 O ( 0.000000, 0.000000, -0.001946) 5 O ( 0.000000, 0.000000, 0.000999) 6 O ( 0.000000, 0.000000, -0.002356) 7 O ( 0.000000, 0.000000, -0.002356) 8 O ( 0.000000, 0.000000, 0.052838) 9 O ( 0.000000, 0.000000, -0.007185) 10 O ( 0.000000, 0.000000, -0.000385) 11 O ( 0.000000, 0.000000, -0.000350) 12 O ( 0.000000, 0.000000, 0.132458) 13 O ( 0.000000, 0.000000, 0.002327) 14 O ( 0.000000, 0.000000, -0.001783) 15 O ( 0.000000, 0.000000, 0.024828) 16 O ( 0.000000, 0.000000, -0.011797) 17 O ( 0.000000, 0.000000, -0.011798) 18 O ( 0.000000, 0.000000, -0.001318) 19 O ( 0.000000, 0.000000, 0.003859) 20 O ( 0.000000, 0.000000, -0.002587) 21 O ( 0.000000, 0.000000, -0.002586) 22 O ( 0.000000, 0.000000, -0.005128) 23 O ( 0.000000, 0.000000, 0.085403) 24 O ( 0.000000, 0.000000, -0.001290) 25 O ( 0.000000, 0.000000, -0.001282) 26 O ( 0.000000, 0.000000, 0.046669) 27 O ( 0.000000, 0.000000, 0.059509) 28 O ( 0.000000, 0.000000, 0.059508) 29 O ( 0.000000, 0.000000, -0.005153) 30 O ( 0.000000, 0.000000, 0.024335) 31 O ( 0.000000, 0.000000, -0.012858) 32 O ( 0.000000, 0.000000, -0.012860) 33 O ( 0.000000, 0.000000, -0.003155) 34 O ( 0.000000, 0.000000, 0.002865) 35 O ( 0.000000, 0.000000, -0.001884) 36 O ( 0.000000, 0.000000, -0.001885) 37 O ( 0.000000, 0.000000, 0.036907) 38 O ( 0.000000, 0.000000, 0.069955) 39 O ( 0.000000, 0.000000, -0.002514) 40 O ( 0.000000, 0.000000, -0.002494) 41 O ( 0.000000, 0.000000, -0.127249) 42 O ( 0.000000, 0.000000, -0.042438) 43 O ( 0.000000, 0.000000, -0.042478) 44 O ( 0.000000, 0.000000, 0.145910) 45 O ( 0.000000, 0.000000, 0.139239) 46 O ( 0.000000, 0.000000, 0.140771) 47 Ru ( 0.000000, 0.000000, -0.197061) 48 Ru ( 0.000000, 0.000000, 0.607162) 49 Ru ( 0.000000, 0.000000, -0.141751) 50 Ru ( 0.000000, 0.000000, 0.071441) 51 Ru ( 0.000000, 0.000000, -0.184738) 52 Ru ( 0.000000, 0.000000, 0.230783) 53 Ru ( 0.000000, 0.000000, -0.848776) 54 Ru ( 0.000000, 0.000000, 0.592361) 55 Ru ( 0.000000, 0.000000, -0.159872) 56 Ru ( 0.000000, 0.000000, 0.563686) 57 Ru ( 0.000000, 0.000000, -0.104146) 58 Ru ( 0.000000, 0.000000, 0.021928) 59 Ru ( 0.000000, 0.000000, -0.069411) 60 Ru ( 0.000000, 0.000000, -0.070740) 61 Ru ( 0.000000, 0.000000, -0.553390) 62 Ru ( 0.000000, 0.000000, -0.196402) 63 Ru ( 0.000000, 0.000000, 0.603430) 64 Ru ( 0.000000, 0.000000, -0.092712) 65 Ru ( 0.000000, 0.000000, 0.047971) 66 Ru ( 0.000000, 0.000000, 0.042395) 67 Ru ( 0.000000, 0.000000, 0.153800) 68 Ni ( 0.000000, 0.000000, 0.936271) 69 Ni ( 0.000000, 0.000000, 1.270540) 70 O ( 0.000000, 0.000000, 0.002298) 71 Ni ( 0.000000, 0.000000, 0.787297) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.412643 Potential: -537.075885 External: +0.000000 XC: -382.191761 Entropy (-ST): -1.625963 Local: +23.220031 -------------------------- Free energy: -509.260936 Extrapolated: -508.447954 Dipole-layer corrected work functions: 5.647616, 6.115054 eV Spin contamination: 3.376083 electrons Fermi level: -5.88133 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.01732 0.26524 -5.84663 0.13804 0 335 -6.00614 0.25899 -5.78884 0.09465 0 336 -5.97968 0.24260 -5.74861 0.06987 0 337 -5.92015 0.19861 -5.74801 0.06954 1 334 -6.03184 0.27277 -5.80966 0.10937 1 335 -6.00578 0.25878 -5.77520 0.08568 1 336 -5.94171 0.21551 -5.75056 0.07096 1 337 -5.89560 0.17854 -5.70890 0.05044 No gap Forces in eV/Ang: 0 O 0.00004 -0.00716 -0.34925 1 O 0.00001 0.00537 0.36934 2 O -0.47579 -0.00488 -0.66913 3 O 0.47578 -0.00488 -0.66911 4 O 0.00001 -0.00186 -0.06310 5 O 0.00036 0.00596 0.63976 6 O -0.01026 -0.00906 -0.06720 7 O 0.01029 -0.00908 -0.06714 8 O 0.00076 0.01288 0.11296 9 O 0.00050 -0.06464 -0.43702 10 O -0.00230 0.00621 -0.03115 11 O 0.00213 0.00672 -0.03127 12 O -0.00068 -0.06477 0.24124 13 O 0.13241 0.02223 -0.03994 14 O 0.00002 0.00491 -0.31691 15 O 0.00002 0.03667 0.39081 16 O -0.47016 0.00086 -0.66666 17 O 0.47016 0.00085 -0.66666 18 O 0.00001 0.03761 -0.06279 19 O 0.00030 -0.04043 0.46545 20 O -0.04166 0.00225 -0.03391 21 O 0.04162 0.00224 -0.03397 22 O 0.00071 -0.00660 0.01422 23 O -0.00017 -0.01890 -0.03912 24 O -0.01003 0.00256 0.06084 25 O 0.00963 0.00242 0.06137 26 O -0.00110 -0.05884 0.10722 27 O -0.02882 -0.01982 0.02147 28 O 0.03144 -0.01711 0.02197 29 O 0.00002 -0.00102 -0.35995 30 O 0.00003 -0.03303 0.37724 31 O -0.46830 0.00370 -0.67220 32 O 0.46828 0.00371 -0.67220 33 O 0.00016 -0.02075 -0.04631 34 O 0.00032 -0.00522 0.64280 35 O -0.01881 0.00363 -0.06155 36 O 0.01878 0.00366 -0.06152 37 O 0.00030 0.09501 0.07468 38 O -0.00023 0.03339 0.00296 39 O -0.00841 0.00703 -0.02272 40 O 0.00843 0.00671 -0.02264 41 O 0.00206 -0.11143 -0.01603 42 O 0.09700 0.02138 -0.02119 43 O -0.09311 0.01424 -0.01950 44 O 0.00000 -0.00079 1.49168 45 O 0.00000 -0.00488 1.52451 46 O -0.00000 0.00499 1.51698 47 Ru 0.00002 -0.00308 1.66165 48 Ru 0.00002 -0.01419 -2.45009 49 Ru -0.00001 -0.00150 0.14858 50 Ru -0.00025 0.02019 -0.26420 51 Ru -0.00014 0.03160 0.01800 52 Ru -0.00013 0.04889 0.10416 53 Ru -0.00086 0.05639 0.25480 54 Ru 0.00042 0.11714 -0.21810 55 Ru 0.00001 0.00095 1.64792 56 Ru -0.00002 0.00628 -2.43751 57 Ru -0.00007 -0.08096 0.10535 58 Ru -0.00007 -0.02016 -0.25415 59 Ru -0.00002 0.00938 0.01762 60 Ru -0.00010 0.01240 0.01754 61 Ru 0.00103 -0.04748 -0.00741 62 Ru 0.00001 0.00207 1.65663 63 Ru 0.00001 0.00728 -2.44530 64 Ru -0.00011 0.06080 0.10831 65 Ru -0.00016 0.01480 -0.29864 66 Ru -0.00011 -0.01697 0.01814 67 Ru -0.00020 -0.01733 0.11824 68 Ni -0.00027 -0.03790 -0.07512 69 Ni 0.00055 0.03225 -0.13651 70 O -0.13101 0.01992 -0.04030 71 Ni -0.00020 -0.10716 0.03470 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197677 0.001150 20.142093 ( 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 -0.001565 0.061990 23.393692 ( 0.0000, 0.0000, 0.0000) 9 O 3.197711 -0.001721 22.666501 ( 0.0000, 0.0000, 0.0000) 10 O 1.242728 1.554129 21.412831 ( 0.0000, 0.0000, 0.0000) 11 O 5.152533 1.554352 21.412587 ( 0.0000, 0.0000, 0.0000) 12 O -0.000046 0.060780 25.929813 ( 0.0000, 0.0000, 0.0000) 13 O 4.410261 1.496553 24.757267 ( 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 3.197675 3.112118 20.153985 ( 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 -0.000397 3.077856 23.388186 ( 0.0000, 0.0000, 0.0000) 23 O 3.197724 3.106293 22.606558 ( 0.0000, 0.0000, 0.0000) 24 O 1.233725 4.654112 21.414555 ( 0.0000, 0.0000, 0.0000) 25 O 5.161670 4.654148 21.414436 ( 0.0000, 0.0000, 0.0000) 26 O -0.000556 3.095206 25.808941 ( 0.0000, 0.0000, 0.0000) 27 O 4.438975 4.678846 24.732547 ( 0.0000, 0.0000, 0.0000) 28 O 1.955487 4.678984 24.732595 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197656 6.207954 20.154226 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000283 6.202575 23.391228 ( 0.0000, 0.0000, 0.0000) 38 O 3.197651 6.212679 22.597637 ( 0.0000, 0.0000, 0.0000) 39 O 1.246573 7.773335 21.422239 ( 0.0000, 0.0000, 0.0000) 40 O 5.148671 7.773114 21.421982 ( 0.0000, 0.0000, 0.0000) 41 O -0.000645 6.136360 25.950304 ( 0.0000, 0.0000, 0.0000) 42 O 4.406658 7.764955 24.801049 ( 0.0000, 0.0000, 0.0000) 43 O 1.987558 7.764702 24.800448 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000204 0.002292 21.460726 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197659 1.564000 21.407493 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197086 -0.058892 24.581497 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000545 1.499839 24.792876 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000023 3.100417 21.461222 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197708 4.658340 21.428528 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000586 4.756228 24.786176 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000023 6.215161 21.456634 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197649 7.761682 21.403181 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197116 6.198470 24.563997 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197146 3.115700 24.579797 ( 0.0000, 0.0000, 2.8000) 70 O 1.983988 1.496676 24.755901 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000650 7.782881 24.713575 ( 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 08:15:21 -1.80 +inf -509.969391 4 1 +5.1021 iter: 2 08:16:22 -1.27 -1.99 -653.428459 36 1 +2.2060 iter: 3 08:17:23 -1.41 -1.14 -508.642540 37 1 +3.4676 iter: 4 08:18:23 -2.30 -2.46 -508.564602 3 1 +3.9603 iter: 5 08:19:23 -2.76 -2.57 -508.617138 3 1 +3.6908 iter: 6 08:20:23 -3.12 -2.49 -508.467162 3 1 +3.9424 iter: 7 08:21:24 -3.39 -2.90 -508.445550 3 1 +4.2390 iter: 8 08:22:23 -3.98 -2.94 -508.480601 3 1 +4.0257 iter: 9 08:23:24 -4.26 -2.86 -508.446976 3 1 +4.0692 iter: 10 08:24:24 -4.47 -3.14 -508.445480 2 1 +4.0961 iter: 11 08:25:24 -4.59 -3.19 -508.437479 3 1 +4.1443 iter: 12 08:26:25 -4.65 -3.46 -508.440250 3 1 +4.1958 iter: 13 08:27:24 -4.86 -3.33 -508.442787 3 1 +4.1207 iter: 14 08:28:25 -5.06 -3.34 -508.436037 2 1 +4.1756 iter: 15 08:29:25 -5.34 -3.69 -508.438352 2 1 +4.1649 iter: 16 08:30:26 -5.72 -3.94 -508.437991 2 1 +4.1656 iter: 17 08:31:26 -6.08 -4.02 -508.438174 2 1 +4.1663 iter: 18 08:32:26 -6.37 -4.05 -508.438840 2 1 +4.1650 iter: 19 08:33:26 -6.26 -4.07 -508.440546 2 1 +4.1310 iter: 20 08:34:27 -6.04 -3.69 -508.438298 2 1 +4.1615 iter: 21 08:35:27 -6.26 -3.90 -508.439618 2 1 +4.1550 iter: 22 08:36:28 -6.53 -4.36 -508.439875 2 1 +4.1504 iter: 23 08:37:28 -6.80 -4.48 -508.440152 2 1 +4.1464 iter: 24 08:38:28 -7.05 -4.57 -508.440452 2 1 +4.1428 iter: 25 08:39:29 -6.95 -4.55 -508.440787 2 1 +4.1370 iter: 26 08:40:28 -6.85 -4.36 -508.439786 2 1 +4.1528 iter: 27 08:41:29 -6.71 -4.10 -508.440758 2 1 +4.1421 iter: 28 08:42:30 -6.97 -4.72 -508.440653 2 1 +4.1403 iter: 29 08:43:30 -7.14 -4.80 -508.440764 2 1 +4.1399 iter: 30 08:44:30 -7.24 -4.75 -508.440980 2 1 +4.1387 iter: 31 08:45:30 -7.37 -4.74 -508.441108 2 1 +4.1372 iter: 32 08:46:30 -7.56 -4.78 -508.441323 2 1 +4.1342 Converged after 32 iterations. Dipole moment: (-59.382413, -50.318794, -0.155606) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.140583) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001523) 1 O ( 0.000000, 0.000000, 0.025402) 2 O ( 0.000000, 0.000000, -0.011589) 3 O ( 0.000000, 0.000000, -0.011589) 4 O ( 0.000000, 0.000000, -0.001901) 5 O ( 0.000000, 0.000000, 0.001605) 6 O ( 0.000000, 0.000000, -0.002203) 7 O ( 0.000000, 0.000000, -0.002204) 8 O ( 0.000000, 0.000000, 0.052407) 9 O ( 0.000000, 0.000000, -0.002096) 10 O ( 0.000000, 0.000000, -0.000638) 11 O ( 0.000000, 0.000000, -0.000604) 12 O ( 0.000000, 0.000000, 0.141657) 13 O ( 0.000000, 0.000000, -0.006247) 14 O ( 0.000000, 0.000000, -0.001670) 15 O ( 0.000000, 0.000000, 0.024823) 16 O ( 0.000000, 0.000000, -0.011932) 17 O ( 0.000000, 0.000000, -0.011933) 18 O ( 0.000000, 0.000000, -0.000259) 19 O ( 0.000000, 0.000000, 0.004011) 20 O ( 0.000000, 0.000000, -0.002461) 21 O ( 0.000000, 0.000000, -0.002459) 22 O ( 0.000000, 0.000000, -0.005121) 23 O ( 0.000000, 0.000000, 0.084752) 24 O ( 0.000000, 0.000000, -0.001481) 25 O ( 0.000000, 0.000000, -0.001475) 26 O ( 0.000000, 0.000000, 0.044925) 27 O ( 0.000000, 0.000000, 0.059137) 28 O ( 0.000000, 0.000000, 0.059205) 29 O ( 0.000000, 0.000000, -0.005128) 30 O ( 0.000000, 0.000000, 0.024287) 31 O ( 0.000000, 0.000000, -0.012885) 32 O ( 0.000000, 0.000000, -0.012887) 33 O ( 0.000000, 0.000000, -0.002217) 34 O ( 0.000000, 0.000000, 0.003077) 35 O ( 0.000000, 0.000000, -0.001752) 36 O ( 0.000000, 0.000000, -0.001753) 37 O ( 0.000000, 0.000000, 0.035856) 38 O ( 0.000000, 0.000000, 0.070354) 39 O ( 0.000000, 0.000000, -0.002750) 40 O ( 0.000000, 0.000000, -0.002730) 41 O ( 0.000000, 0.000000, -0.133907) 42 O ( 0.000000, 0.000000, -0.054087) 43 O ( 0.000000, 0.000000, -0.054060) 44 O ( 0.000000, 0.000000, 0.145936) 45 O ( 0.000000, 0.000000, 0.139228) 46 O ( 0.000000, 0.000000, 0.140792) 47 Ru ( 0.000000, 0.000000, -0.194882) 48 Ru ( 0.000000, 0.000000, 0.607075) 49 Ru ( 0.000000, 0.000000, -0.140792) 50 Ru ( 0.000000, 0.000000, 0.074850) 51 Ru ( 0.000000, 0.000000, -0.193256) 52 Ru ( 0.000000, 0.000000, 0.232050) 53 Ru ( 0.000000, 0.000000, -0.932691) 54 Ru ( 0.000000, 0.000000, 0.608460) 55 Ru ( 0.000000, 0.000000, -0.161344) 56 Ru ( 0.000000, 0.000000, 0.563279) 57 Ru ( 0.000000, 0.000000, -0.101622) 58 Ru ( 0.000000, 0.000000, 0.022091) 59 Ru ( 0.000000, 0.000000, -0.070399) 60 Ru ( 0.000000, 0.000000, -0.073837) 61 Ru ( 0.000000, 0.000000, -0.575391) 62 Ru ( 0.000000, 0.000000, -0.198441) 63 Ru ( 0.000000, 0.000000, 0.602999) 64 Ru ( 0.000000, 0.000000, -0.089781) 65 Ru ( 0.000000, 0.000000, 0.048638) 66 Ru ( 0.000000, 0.000000, 0.044809) 67 Ru ( 0.000000, 0.000000, 0.156922) 68 Ni ( 0.000000, 0.000000, 0.930779) 69 Ni ( 0.000000, 0.000000, 1.253429) 70 O ( 0.000000, 0.000000, -0.006258) 71 Ni ( 0.000000, 0.000000, 0.776149) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +385.297367 Potential: -534.475636 External: +0.000000 XC: -381.689044 Entropy (-ST): -1.623298 Local: +23.237638 -------------------------- Free energy: -509.252972 Extrapolated: -508.441323 Dipole-layer corrected work functions: 5.647000, 6.119094 eV Spin contamination: 3.556758 electrons Fermi level: -5.88305 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.01196 0.26133 -5.84792 0.13769 0 335 -6.01130 0.26096 -5.79591 0.09832 0 336 -5.96993 0.23484 -5.75291 0.07131 0 337 -5.91609 0.19396 -5.75039 0.06991 1 334 -6.03055 0.27128 -5.81817 0.11443 1 335 -6.00141 0.25520 -5.78121 0.08845 1 336 -5.94546 0.21706 -5.75310 0.07142 1 337 -5.89408 0.17585 -5.71957 0.05439 No gap Forces in eV/Ang: 0 O 0.00004 -0.00649 -0.34788 1 O 0.00001 0.00492 0.36497 2 O -0.47563 -0.00439 -0.66879 3 O 0.47561 -0.00440 -0.66877 4 O -0.00004 -0.00289 0.00535 5 O 0.00029 0.01290 0.65672 6 O -0.01063 -0.00385 -0.07085 7 O 0.01065 -0.00388 -0.07079 8 O 0.00466 -0.01773 -0.05694 9 O -0.00030 -0.03653 0.41181 10 O -0.02104 0.00459 0.00643 11 O 0.02101 0.00471 0.00655 12 O -0.00033 0.11889 -0.01663 13 O 0.09813 -0.02134 0.07463 14 O 0.00001 0.00155 -0.31743 15 O 0.00001 0.03113 0.38712 16 O -0.46932 0.00090 -0.66657 17 O 0.46933 0.00090 -0.66657 18 O -0.00004 -0.02767 0.02184 19 O 0.00026 -0.03108 0.47898 20 O -0.03558 0.00329 -0.05010 21 O 0.03553 0.00329 -0.05017 22 O 0.00111 0.06302 0.00159 23 O -0.00028 0.00734 0.01266 24 O 0.00771 0.00082 0.06354 25 O -0.00749 0.00102 0.06330 26 O -0.00091 -0.02091 -0.00362 27 O 0.06192 -0.01534 0.03887 28 O -0.06472 -0.01553 0.03761 29 O 0.00001 0.00185 -0.35973 30 O 0.00003 -0.02840 0.37132 31 O -0.46798 0.00313 -0.67191 32 O 0.46796 0.00313 -0.67191 33 O 0.00001 0.04006 0.02740 34 O 0.00029 -0.02066 0.65371 35 O -0.01812 -0.00125 -0.06585 36 O 0.01809 -0.00123 -0.06582 37 O 0.00012 0.03886 0.00265 38 O 0.00013 0.01443 -0.00003 39 O -0.02099 0.00999 -0.00072 40 O 0.02097 0.00983 -0.00024 41 O 0.00182 -0.14203 0.00300 42 O 0.14364 -0.02439 0.12877 43 O -0.14481 -0.02327 0.12994 44 O 0.00000 -0.00084 1.49374 45 O 0.00000 -0.00398 1.52712 46 O -0.00000 0.00412 1.51941 47 Ru 0.00002 -0.00275 1.66265 48 Ru 0.00002 -0.01612 -2.45702 49 Ru -0.00000 -0.00261 0.11437 50 Ru -0.00022 0.01330 -0.25152 51 Ru 0.00006 -0.00084 -0.02279 52 Ru -0.00026 -0.00195 0.06127 53 Ru 0.00161 0.13078 -0.85272 54 Ru -0.00107 0.01990 0.07079 55 Ru 0.00001 0.00038 1.64919 56 Ru -0.00003 0.00667 -2.44104 57 Ru -0.00005 -0.05212 0.09737 58 Ru -0.00002 -0.02059 -0.23985 59 Ru -0.00004 -0.00274 -0.05059 60 Ru -0.00018 0.01415 -0.09275 61 Ru 0.00125 -0.03112 0.02883 62 Ru 0.00000 0.00251 1.65652 63 Ru 0.00000 0.00937 -2.45091 64 Ru -0.00008 0.03466 0.10727 65 Ru -0.00015 0.02130 -0.28438 66 Ru -0.00020 0.03085 0.03257 67 Ru -0.00008 -0.01877 0.05820 68 Ni 0.00202 -0.06046 -0.08565 69 Ni 0.00153 0.05598 -0.14298 70 O -0.09934 -0.02308 0.07836 71 Ni 0.00089 -0.02231 0.05920 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197675 0.000984 20.144399 ( 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 -0.001539 0.061404 23.390056 ( 0.0000, 0.0000, 0.0000) 9 O 3.197693 -0.000798 22.677033 ( 0.0000, 0.0000, 0.0000) 10 O 1.242425 1.553834 21.413557 ( 0.0000, 0.0000, 0.0000) 11 O 5.152839 1.554041 21.413318 ( 0.0000, 0.0000, 0.0000) 12 O -0.000025 0.062827 25.924468 ( 0.0000, 0.0000, 0.0000) 13 O 4.408880 1.493882 24.763940 ( 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 3.197674 3.109846 20.155431 ( 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 -0.000402 3.079608 23.386792 ( 0.0000, 0.0000, 0.0000) 23 O 3.197725 3.107309 22.608265 ( 0.0000, 0.0000, 0.0000) 24 O 1.234075 4.654064 21.413580 ( 0.0000, 0.0000, 0.0000) 25 O 5.161332 4.654108 21.413442 ( 0.0000, 0.0000, 0.0000) 26 O -0.000533 3.095726 25.807545 ( 0.0000, 0.0000, 0.0000) 27 O 4.442170 4.679665 24.732624 ( 0.0000, 0.0000, 0.0000) 28 O 1.952133 4.679744 24.732621 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197654 6.209794 20.155601 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000289 6.200761 23.389363 ( 0.0000, 0.0000, 0.0000) 38 O 3.197661 6.211453 22.597256 ( 0.0000, 0.0000, 0.0000) 39 O 1.246289 7.773331 21.422877 ( 0.0000, 0.0000, 0.0000) 40 O 5.148954 7.773125 21.422623 ( 0.0000, 0.0000, 0.0000) 41 O -0.000684 6.136405 25.950580 ( 0.0000, 0.0000, 0.0000) 42 O 4.407957 7.765268 24.807470 ( 0.0000, 0.0000, 0.0000) 43 O 1.986205 7.765216 24.806861 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000195 0.002117 21.459019 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197656 1.564122 21.407530 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197123 -0.058910 24.554380 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000572 1.500125 24.798017 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000023 3.100212 21.460336 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197710 4.657938 21.426491 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000605 4.757876 24.785866 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000024 6.215333 21.456161 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197653 7.760774 21.402545 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197133 6.197810 24.564609 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197147 3.116519 24.580443 ( 0.0000, 0.0000, 2.8000) 70 O 1.985314 1.494032 24.762552 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000649 7.783354 24.712685 ( 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 08:48:45 -2.29 +inf -508.682415 3 1 +3.8227 iter: 2 08:49:46 -2.26 -2.51 -524.456514 4 1 +3.0085 iter: 3 08:50:46 -2.29 -1.51 -508.480663 3 1 +3.6358 iter: 4 08:51:47 -2.89 -2.45 -508.515984 3 1 +3.8352 iter: 5 08:52:48 -3.42 -2.73 -508.455328 3 1 +4.0873 iter: 6 08:53:48 -3.85 -3.29 -508.458855 2 1 +4.2413 iter: 7 08:54:48 -4.22 -3.18 -508.459042 3 1 +4.2549 iter: 8 08:55:49 -4.52 -3.30 -508.462070 2 1 +4.1933 iter: 9 08:56:49 -4.87 -3.47 -508.459907 2 1 +4.2098 iter: 10 08:57:47 -5.16 -3.64 -508.460167 3 1 +4.1894 iter: 11 08:58:46 -5.27 -3.54 -508.464064 2 1 +4.1572 iter: 12 08:59:43 -5.25 -3.40 -508.458371 2 1 +4.2257 iter: 13 09:00:41 -5.42 -3.66 -508.458926 2 1 +4.2134 iter: 14 09:01:39 -5.70 -4.02 -508.459977 2 1 +4.2044 iter: 15 09:02:37 -5.96 -4.01 -508.459057 2 1 +4.2184 iter: 16 09:03:35 -6.65 -4.13 -508.459267 2 1 +4.2151 iter: 17 09:04:37 -6.88 -4.30 -508.459458 2 1 +4.2159 iter: 18 09:05:38 -7.07 -4.36 -508.459258 2 1 +4.2217 iter: 19 09:06:36 -6.96 -4.32 -508.459543 2 1 +4.2183 iter: 20 09:07:33 -6.93 -4.42 -508.459845 2 1 +4.2181 iter: 21 09:08:31 -7.17 -4.37 -508.459419 2 1 +4.2247 iter: 22 09:09:29 -7.22 -4.63 -508.459532 2 1 +4.2275 iter: 23 09:10:27 -7.44 -4.76 -508.459637 2 1 +4.2287 Converged after 23 iterations. Dipole moment: (-59.384190, -50.461105, -0.156954) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.219567) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001520) 1 O ( 0.000000, 0.000000, 0.025356) 2 O ( 0.000000, 0.000000, -0.011587) 3 O ( 0.000000, 0.000000, -0.011587) 4 O ( 0.000000, 0.000000, -0.001967) 5 O ( 0.000000, 0.000000, 0.001427) 6 O ( 0.000000, 0.000000, -0.002254) 7 O ( 0.000000, 0.000000, -0.002255) 8 O ( 0.000000, 0.000000, 0.052016) 9 O ( 0.000000, 0.000000, -0.004679) 10 O ( 0.000000, 0.000000, -0.000609) 11 O ( 0.000000, 0.000000, -0.000576) 12 O ( 0.000000, 0.000000, 0.140533) 13 O ( 0.000000, 0.000000, -0.002108) 14 O ( 0.000000, 0.000000, -0.001773) 15 O ( 0.000000, 0.000000, 0.024829) 16 O ( 0.000000, 0.000000, -0.011977) 17 O ( 0.000000, 0.000000, -0.011978) 18 O ( 0.000000, 0.000000, -0.000847) 19 O ( 0.000000, 0.000000, 0.003957) 20 O ( 0.000000, 0.000000, -0.002502) 21 O ( 0.000000, 0.000000, -0.002501) 22 O ( 0.000000, 0.000000, -0.005102) 23 O ( 0.000000, 0.000000, 0.084629) 24 O ( 0.000000, 0.000000, -0.001419) 25 O ( 0.000000, 0.000000, -0.001412) 26 O ( 0.000000, 0.000000, 0.046519) 27 O ( 0.000000, 0.000000, 0.059444) 28 O ( 0.000000, 0.000000, 0.059478) 29 O ( 0.000000, 0.000000, -0.005240) 30 O ( 0.000000, 0.000000, 0.024311) 31 O ( 0.000000, 0.000000, -0.012873) 32 O ( 0.000000, 0.000000, -0.012875) 33 O ( 0.000000, 0.000000, -0.002772) 34 O ( 0.000000, 0.000000, 0.003074) 35 O ( 0.000000, 0.000000, -0.001805) 36 O ( 0.000000, 0.000000, -0.001806) 37 O ( 0.000000, 0.000000, 0.035653) 38 O ( 0.000000, 0.000000, 0.069858) 39 O ( 0.000000, 0.000000, -0.002796) 40 O ( 0.000000, 0.000000, -0.002776) 41 O ( 0.000000, 0.000000, -0.132734) 42 O ( 0.000000, 0.000000, -0.047973) 43 O ( 0.000000, 0.000000, -0.047974) 44 O ( 0.000000, 0.000000, 0.145298) 45 O ( 0.000000, 0.000000, 0.138628) 46 O ( 0.000000, 0.000000, 0.140178) 47 Ru ( 0.000000, 0.000000, -0.194532) 48 Ru ( 0.000000, 0.000000, 0.605979) 49 Ru ( 0.000000, 0.000000, -0.141935) 50 Ru ( 0.000000, 0.000000, 0.075552) 51 Ru ( 0.000000, 0.000000, -0.196610) 52 Ru ( 0.000000, 0.000000, 0.232563) 53 Ru ( 0.000000, 0.000000, -0.888155) 54 Ru ( 0.000000, 0.000000, 0.613993) 55 Ru ( 0.000000, 0.000000, -0.162669) 56 Ru ( 0.000000, 0.000000, 0.562458) 57 Ru ( 0.000000, 0.000000, -0.102335) 58 Ru ( 0.000000, 0.000000, 0.021503) 59 Ru ( 0.000000, 0.000000, -0.070371) 60 Ru ( 0.000000, 0.000000, -0.075309) 61 Ru ( 0.000000, 0.000000, -0.574668) 62 Ru ( 0.000000, 0.000000, -0.199622) 63 Ru ( 0.000000, 0.000000, 0.602032) 64 Ru ( 0.000000, 0.000000, -0.090339) 65 Ru ( 0.000000, 0.000000, 0.048933) 66 Ru ( 0.000000, 0.000000, 0.044864) 67 Ru ( 0.000000, 0.000000, 0.157198) 68 Ni ( 0.000000, 0.000000, 0.933432) 69 Ni ( 0.000000, 0.000000, 1.259071) 70 O ( 0.000000, 0.000000, -0.002133) 71 Ni ( 0.000000, 0.000000, 0.772042) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +386.850917 Potential: -535.788694 External: +0.000000 XC: -381.939004 Entropy (-ST): -1.623609 Local: +23.228948 -------------------------- Free energy: -509.271442 Extrapolated: -508.459637 Dipole-layer corrected work functions: 5.648369, 6.124556 eV Spin contamination: 3.484233 electrons Fermi level: -5.88646 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.01892 0.26331 -5.85166 0.13795 0 335 -6.01384 0.26046 -5.79623 0.09619 0 336 -5.97906 0.23875 -5.75446 0.07027 0 337 -5.92201 0.19598 -5.75365 0.06982 1 334 -6.03581 0.27220 -5.81818 0.11188 1 335 -6.00842 0.25733 -5.78244 0.08703 1 336 -5.94792 0.21633 -5.75607 0.07117 1 337 -5.89874 0.17688 -5.71912 0.05266 No gap Forces in eV/Ang: 0 O 0.00004 -0.00677 -0.34926 1 O 0.00001 0.00530 0.36665 2 O -0.47524 -0.00476 -0.67120 3 O 0.47523 -0.00477 -0.67119 4 O -0.00004 -0.00062 -0.02294 5 O 0.00030 0.01082 0.64955 6 O -0.01014 -0.00621 -0.07025 7 O 0.01016 -0.00623 -0.07020 8 O 0.00371 0.00041 0.02206 9 O -0.00003 -0.03700 -0.00815 10 O -0.00976 0.00550 -0.00898 11 O 0.00974 0.00574 -0.00886 12 O -0.00052 0.03258 0.11500 13 O 0.07728 -0.00350 -0.00346 14 O 0.00001 0.00283 -0.31756 15 O 0.00002 0.03350 0.38971 16 O -0.46888 0.00084 -0.66887 17 O 0.46888 0.00083 -0.66887 18 O -0.00003 0.00172 -0.00711 19 O 0.00027 -0.03474 0.47448 20 O -0.03801 0.00294 -0.04371 21 O 0.03797 0.00293 -0.04377 22 O 0.00090 0.03090 0.00476 23 O -0.00024 -0.00462 -0.01726 24 O 0.00084 0.00239 0.05739 25 O -0.00086 0.00247 0.05735 26 O -0.00111 -0.03253 0.04814 27 O 0.02097 -0.01839 0.02883 28 O -0.02260 -0.01703 0.02794 29 O 0.00001 0.00068 -0.35994 30 O 0.00003 -0.03038 0.37493 31 O -0.46770 0.00360 -0.67430 32 O 0.46768 0.00361 -0.67430 33 O 0.00008 0.01339 -0.00104 34 O 0.00030 -0.01505 0.65017 35 O -0.01820 0.00088 -0.06492 36 O 0.01818 0.00091 -0.06490 37 O 0.00010 0.06120 0.03289 38 O -0.00001 0.01994 -0.00199 39 O -0.01165 0.00939 -0.00937 40 O 0.01165 0.00920 -0.00910 41 O 0.00198 -0.11992 0.00886 42 O 0.09460 0.01667 0.04668 43 O -0.09497 0.01472 0.04817 44 O 0.00000 -0.00080 1.49073 45 O 0.00000 -0.00453 1.52410 46 O -0.00000 0.00461 1.51639 47 Ru 0.00002 -0.00295 1.65895 48 Ru 0.00002 -0.01622 -2.45747 49 Ru -0.00000 -0.00236 0.12773 50 Ru -0.00022 0.01509 -0.25712 51 Ru 0.00004 0.00777 -0.00526 52 Ru -0.00018 0.01019 0.05989 53 Ru 0.00022 0.05522 -0.17779 54 Ru -0.00028 0.03194 -0.04432 55 Ru 0.00001 -0.00013 1.64473 56 Ru -0.00003 0.00653 -2.44298 57 Ru -0.00005 -0.06632 0.09736 58 Ru -0.00004 -0.01981 -0.24642 59 Ru -0.00001 0.00537 -0.01708 60 Ru -0.00013 0.01157 -0.03932 61 Ru 0.00100 -0.04689 0.00799 62 Ru 0.00000 0.00312 1.65263 63 Ru 0.00001 0.00932 -2.45186 64 Ru -0.00009 0.04748 0.10417 65 Ru -0.00015 0.01942 -0.29042 66 Ru -0.00012 0.01001 0.02532 67 Ru -0.00014 -0.00941 0.06712 68 Ni 0.00087 -0.03563 -0.07037 69 Ni 0.00090 0.03840 -0.12577 70 O -0.07695 -0.00504 -0.00120 71 Ni 0.00058 -0.04953 0.04684 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197674 0.000997 20.143561 ( 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 -0.001484 0.061781 23.391221 ( 0.0000, 0.0000, 0.0000) 9 O 3.197692 -0.001329 22.676513 ( 0.0000, 0.0000, 0.0000) 10 O 1.242353 1.554016 21.413394 ( 0.0000, 0.0000, 0.0000) 11 O 5.152910 1.554228 21.413156 ( 0.0000, 0.0000, 0.0000) 12 O -0.000041 0.063478 25.927771 ( 0.0000, 0.0000, 0.0000) 13 O 4.409853 1.493740 24.762898 ( 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 3.197674 3.110336 20.155235 ( 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 -0.000386 3.079701 23.387193 ( 0.0000, 0.0000, 0.0000) 23 O 3.197720 3.107316 22.608092 ( 0.0000, 0.0000, 0.0000) 24 O 1.234057 4.654098 21.414434 ( 0.0000, 0.0000, 0.0000) 25 O 5.161349 4.654141 21.414300 ( 0.0000, 0.0000, 0.0000) 26 O -0.000556 3.095055 25.808602 ( 0.0000, 0.0000, 0.0000) 27 O 4.442356 4.679526 24.732746 ( 0.0000, 0.0000, 0.0000) 28 O 1.951920 4.679630 24.732736 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197656 6.209528 20.155493 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000287 6.201849 23.390019 ( 0.0000, 0.0000, 0.0000) 38 O 3.197660 6.211699 22.597484 ( 0.0000, 0.0000, 0.0000) 39 O 1.246125 7.773438 21.422699 ( 0.0000, 0.0000, 0.0000) 40 O 5.149117 7.773229 21.422448 ( 0.0000, 0.0000, 0.0000) 41 O -0.000653 6.134409 25.951122 ( 0.0000, 0.0000, 0.0000) 42 O 4.408936 7.765696 24.808585 ( 0.0000, 0.0000, 0.0000) 43 O 1.985249 7.765613 24.808005 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000196 0.002329 21.459477 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197653 1.564600 21.407196 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197139 -0.058163 24.547743 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000568 1.499855 24.798956 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000023 3.100260 21.460486 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197708 4.658134 21.426295 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000593 4.757064 24.786062 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000026 6.215535 21.456610 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197651 7.760283 21.402408 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197146 6.197651 24.564251 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197160 3.117060 24.578961 ( 0.0000, 0.0000, 2.8000) 70 O 1.984357 1.493860 24.761569 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000636 7.782574 24.714389 ( 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 09:12:38 -3.44 +inf -508.483681 3 1 +4.1136 iter: 2 09:13:36 -3.37 -3.01 -509.733622 3 1 +4.9129 iter: 3 09:14:34 -3.30 -2.02 -508.449538 3 1 +4.3919 iter: 4 09:15:32 -3.86 -3.33 -508.463851 3 1 +4.2656 iter: 5 09:16:31 -4.29 -3.61 -508.463502 2 1 +4.2478 iter: 6 09:17:28 -4.82 -3.87 -508.461468 2 1 +4.2821 iter: 7 09:18:27 -5.57 -3.65 -508.462112 2 1 +4.2742 iter: 8 09:19:24 -5.85 -3.90 -508.462355 2 1 +4.2664 iter: 9 09:20:22 -6.15 -4.09 -508.462599 2 1 +4.2595 iter: 10 09:21:20 -6.27 -4.35 -508.463025 2 1 +4.2523 iter: 11 09:22:18 -6.45 -4.26 -508.462607 2 1 +4.2566 iter: 12 09:23:16 -6.77 -4.66 -508.462645 2 1 +4.2556 iter: 13 09:24:14 -7.17 -4.71 -508.462685 2 1 +4.2573 iter: 14 09:25:12 -7.60 -4.79 -508.462571 2 1 +4.2589 Converged after 14 iterations. Dipole moment: (-59.388454, -50.538392, -0.158924) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.255030) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001493) 1 O ( 0.000000, 0.000000, 0.025312) 2 O ( 0.000000, 0.000000, -0.011749) 3 O ( 0.000000, 0.000000, -0.011750) 4 O ( 0.000000, 0.000000, -0.001978) 5 O ( 0.000000, 0.000000, 0.001369) 6 O ( 0.000000, 0.000000, -0.002268) 7 O ( 0.000000, 0.000000, -0.002268) 8 O ( 0.000000, 0.000000, 0.052289) 9 O ( 0.000000, 0.000000, -0.005087) 10 O ( 0.000000, 0.000000, -0.000639) 11 O ( 0.000000, 0.000000, -0.000607) 12 O ( 0.000000, 0.000000, 0.142679) 13 O ( 0.000000, 0.000000, -0.001162) 14 O ( 0.000000, 0.000000, -0.001817) 15 O ( 0.000000, 0.000000, 0.024800) 16 O ( 0.000000, 0.000000, -0.012159) 17 O ( 0.000000, 0.000000, -0.012160) 18 O ( 0.000000, 0.000000, -0.000980) 19 O ( 0.000000, 0.000000, 0.003900) 20 O ( 0.000000, 0.000000, -0.002519) 21 O ( 0.000000, 0.000000, -0.002517) 22 O ( 0.000000, 0.000000, -0.004906) 23 O ( 0.000000, 0.000000, 0.084755) 24 O ( 0.000000, 0.000000, -0.001448) 25 O ( 0.000000, 0.000000, -0.001441) 26 O ( 0.000000, 0.000000, 0.047362) 27 O ( 0.000000, 0.000000, 0.059658) 28 O ( 0.000000, 0.000000, 0.059675) 29 O ( 0.000000, 0.000000, -0.005254) 30 O ( 0.000000, 0.000000, 0.024303) 31 O ( 0.000000, 0.000000, -0.013045) 32 O ( 0.000000, 0.000000, -0.013047) 33 O ( 0.000000, 0.000000, -0.002957) 34 O ( 0.000000, 0.000000, 0.003134) 35 O ( 0.000000, 0.000000, -0.001825) 36 O ( 0.000000, 0.000000, -0.001825) 37 O ( 0.000000, 0.000000, 0.035755) 38 O ( 0.000000, 0.000000, 0.069888) 39 O ( 0.000000, 0.000000, -0.002789) 40 O ( 0.000000, 0.000000, -0.002770) 41 O ( 0.000000, 0.000000, -0.133734) 42 O ( 0.000000, 0.000000, -0.045925) 43 O ( 0.000000, 0.000000, -0.045928) 44 O ( 0.000000, 0.000000, 0.146187) 45 O ( 0.000000, 0.000000, 0.139521) 46 O ( 0.000000, 0.000000, 0.141112) 47 Ru ( 0.000000, 0.000000, -0.197045) 48 Ru ( 0.000000, 0.000000, 0.609483) 49 Ru ( 0.000000, 0.000000, -0.142885) 50 Ru ( 0.000000, 0.000000, 0.076117) 51 Ru ( 0.000000, 0.000000, -0.198223) 52 Ru ( 0.000000, 0.000000, 0.232572) 53 Ru ( 0.000000, 0.000000, -0.866688) 54 Ru ( 0.000000, 0.000000, 0.620614) 55 Ru ( 0.000000, 0.000000, -0.165490) 56 Ru ( 0.000000, 0.000000, 0.566206) 57 Ru ( 0.000000, 0.000000, -0.103025) 58 Ru ( 0.000000, 0.000000, 0.021342) 59 Ru ( 0.000000, 0.000000, -0.070571) 60 Ru ( 0.000000, 0.000000, -0.075484) 61 Ru ( 0.000000, 0.000000, -0.578463) 62 Ru ( 0.000000, 0.000000, -0.202757) 63 Ru ( 0.000000, 0.000000, 0.605698) 64 Ru ( 0.000000, 0.000000, -0.091066) 65 Ru ( 0.000000, 0.000000, 0.049283) 66 Ru ( 0.000000, 0.000000, 0.045514) 67 Ru ( 0.000000, 0.000000, 0.157212) 68 Ni ( 0.000000, 0.000000, 0.935588) 69 Ni ( 0.000000, 0.000000, 1.261032) 70 O ( 0.000000, 0.000000, -0.001189) 71 Ni ( 0.000000, 0.000000, 0.772480) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +386.974235 Potential: -535.900276 External: +0.000000 XC: -381.955888 Entropy (-ST): -1.623077 Local: +23.230895 -------------------------- Free energy: -509.274109 Extrapolated: -508.462571 Dipole-layer corrected work functions: 5.647868, 6.130030 eV Spin contamination: 3.475881 electrons Fermi level: -5.88895 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.02213 0.26371 -5.85458 0.13830 0 335 -6.01687 0.26077 -5.79738 0.09528 0 336 -5.98264 0.23949 -5.75620 0.06986 0 337 -5.92513 0.19649 -5.75549 0.06947 1 334 -6.03859 0.27235 -5.81982 0.11125 1 335 -6.01192 0.25792 -5.78403 0.08646 1 336 -5.95172 0.21733 -5.75782 0.07076 1 337 -5.90174 0.17731 -5.72119 0.05247 No gap Forces in eV/Ang: 0 O 0.00004 -0.00673 -0.34814 1 O 0.00001 0.00540 0.36531 2 O -0.47612 -0.00451 -0.67017 3 O 0.47611 -0.00451 -0.67016 4 O -0.00002 -0.00043 -0.00616 5 O 0.00027 0.01106 0.65266 6 O -0.00974 -0.00551 -0.07072 7 O 0.00975 -0.00553 -0.07067 8 O 0.00383 -0.00149 0.01719 9 O 0.00001 -0.02458 -0.08244 10 O -0.00865 0.00449 -0.00582 11 O 0.00864 0.00461 -0.00554 12 O -0.00062 0.04710 0.07993 13 O 0.04621 -0.00176 -0.02410 14 O 0.00001 0.00260 -0.31694 15 O 0.00002 0.03395 0.38990 16 O -0.46995 0.00094 -0.66777 17 O 0.46995 0.00094 -0.66777 18 O -0.00003 0.00440 -0.00263 19 O 0.00026 -0.03220 0.47735 20 O -0.03801 0.00312 -0.04317 21 O 0.03797 0.00312 -0.04324 22 O 0.00078 0.02983 0.00378 23 O -0.00026 -0.00181 -0.02121 24 O 0.00188 0.00300 0.05190 25 O -0.00191 0.00305 0.05175 26 O -0.00122 -0.02644 0.03441 27 O 0.01645 -0.02063 0.02174 28 O -0.01737 -0.01970 0.02092 29 O 0.00001 0.00078 -0.35925 30 O 0.00003 -0.03075 0.37525 31 O -0.46862 0.00325 -0.67323 32 O 0.46860 0.00326 -0.67324 33 O 0.00005 0.01093 -0.00005 34 O 0.00029 -0.01751 0.65419 35 O -0.01777 0.00022 -0.06547 36 O 0.01775 0.00024 -0.06545 37 O 0.00005 0.05949 0.03441 38 O -0.00001 0.01645 -0.00057 39 O -0.00840 0.01112 -0.00626 40 O 0.00840 0.01105 -0.00593 41 O 0.00197 -0.11886 0.01679 42 O 0.05955 0.02498 0.01708 43 O -0.06003 0.02324 0.01792 44 O 0.00000 -0.00089 1.49271 45 O 0.00000 -0.00385 1.52619 46 O 0.00000 0.00402 1.51842 47 Ru 0.00002 -0.00298 1.66147 48 Ru 0.00002 -0.01599 -2.45578 49 Ru -0.00000 -0.00280 0.12098 50 Ru -0.00021 0.01490 -0.25514 51 Ru 0.00005 0.00627 -0.00480 52 Ru -0.00013 -0.00596 0.03746 53 Ru 0.00014 0.01892 -0.05069 54 Ru -0.00018 0.00347 -0.02291 55 Ru 0.00001 0.00044 1.64738 56 Ru -0.00003 0.00664 -2.44174 57 Ru -0.00005 -0.06478 0.09566 58 Ru -0.00004 -0.01914 -0.24359 59 Ru 0.00000 0.00740 -0.01278 60 Ru -0.00009 0.00966 -0.03478 61 Ru 0.00057 -0.04362 -0.00018 62 Ru 0.00000 0.00259 1.65518 63 Ru 0.00000 0.00890 -2.45028 64 Ru -0.00009 0.04604 0.10280 65 Ru -0.00014 0.01919 -0.28736 66 Ru -0.00009 0.00721 0.02557 67 Ru -0.00011 0.00227 0.04539 68 Ni 0.00081 -0.01915 -0.05944 69 Ni 0.00068 0.02896 -0.11204 70 O -0.04708 -0.00335 -0.02213 71 Ni 0.00066 -0.03361 0.05266 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197672 0.001099 20.140299 ( 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 -0.001279 0.063343 23.396464 ( 0.0000, 0.0000, 0.0000) 9 O 3.197698 -0.003152 22.669210 ( 0.0000, 0.0000, 0.0000) 10 O 1.242173 1.554765 21.412695 ( 0.0000, 0.0000, 0.0000) 11 O 5.153084 1.554995 21.412468 ( 0.0000, 0.0000, 0.0000) 12 O -0.000114 0.065995 25.940457 ( 0.0000, 0.0000, 0.0000) 13 O 4.412739 1.494079 24.756106 ( 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 3.197673 3.112961 20.154264 ( 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 -0.000330 3.079541 23.389071 ( 0.0000, 0.0000, 0.0000) 23 O 3.197700 3.107164 22.606857 ( 0.0000, 0.0000, 0.0000) 24 O 1.233928 4.654259 21.417813 ( 0.0000, 0.0000, 0.0000) 25 O 5.161469 4.654298 21.417701 ( 0.0000, 0.0000, 0.0000) 26 O -0.000652 3.092484 25.812435 ( 0.0000, 0.0000, 0.0000) 27 O 4.441868 4.678660 24.732953 ( 0.0000, 0.0000, 0.0000) 28 O 1.952380 4.678853 24.732938 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197661 6.207880 20.154741 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000280 6.206598 23.393125 ( 0.0000, 0.0000, 0.0000) 38 O 3.197654 6.212905 22.598619 ( 0.0000, 0.0000, 0.0000) 39 O 1.245674 7.773911 21.421968 ( 0.0000, 0.0000, 0.0000) 40 O 5.149566 7.773690 21.421730 ( 0.0000, 0.0000, 0.0000) 41 O -0.000524 6.126702 25.953377 ( 0.0000, 0.0000, 0.0000) 42 O 4.410925 7.767330 24.809849 ( 0.0000, 0.0000, 0.0000) 43 O 1.983339 7.767092 24.809356 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000202 0.003143 21.461744 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197646 1.565844 21.405066 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197194 -0.056341 24.534217 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000544 1.497808 24.802115 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000024 3.100547 21.461448 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197700 4.658950 21.426256 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000554 4.753558 24.786733 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000031 6.216216 21.458456 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197643 7.758985 21.401144 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197194 6.197858 24.563036 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197203 3.118501 24.573529 ( 0.0000, 0.0000, 2.8000) 70 O 1.981507 1.494077 24.754988 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000583 7.780089 24.721414 ( 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 09:27:24 -2.59 +inf -508.472573 2 1 +4.3145 iter: 2 09:28:22 -3.46 -3.32 -508.488350 3 1 +4.2006 iter: 3 09:29:19 -3.82 -3.08 -508.577498 3 1 +4.6257 iter: 4 09:30:17 -4.01 -2.53 -508.467545 3 1 +4.3879 iter: 5 09:31:15 -4.53 -3.30 -508.468850 3 1 +4.3305 iter: 6 09:32:12 -4.90 -3.64 -508.468548 2 1 +4.2930 iter: 7 09:33:10 -5.36 -3.70 -508.467794 2 1 +4.2989 iter: 8 09:34:08 -5.68 -3.81 -508.467867 2 1 +4.2966 iter: 9 09:35:06 -5.52 -3.91 -508.467661 2 1 +4.2949 iter: 10 09:36:04 -5.73 -4.13 -508.467313 2 1 +4.3041 iter: 11 09:37:02 -6.04 -4.09 -508.468480 2 1 +4.2897 iter: 12 09:38:00 -6.35 -4.04 -508.467232 2 1 +4.3013 iter: 13 09:38:58 -6.72 -4.25 -508.467657 2 1 +4.3023 iter: 14 09:39:56 -7.22 -4.43 -508.467724 2 1 +4.2995 iter: 15 09:40:53 -7.66 -4.49 -508.467641 2 1 +4.3016 Converged after 15 iterations. Dipole moment: (-59.403211, -50.794769, -0.164166) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.296176) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001391) 1 O ( 0.000000, 0.000000, 0.025458) 2 O ( 0.000000, 0.000000, -0.011889) 3 O ( 0.000000, 0.000000, -0.011889) 4 O ( 0.000000, 0.000000, -0.002267) 5 O ( 0.000000, 0.000000, 0.001391) 6 O ( 0.000000, 0.000000, -0.002249) 7 O ( 0.000000, 0.000000, -0.002250) 8 O ( 0.000000, 0.000000, 0.053152) 9 O ( 0.000000, 0.000000, -0.004851) 10 O ( 0.000000, 0.000000, -0.000753) 11 O ( 0.000000, 0.000000, -0.000726) 12 O ( 0.000000, 0.000000, 0.144229) 13 O ( 0.000000, 0.000000, -0.000961) 14 O ( 0.000000, 0.000000, -0.001821) 15 O ( 0.000000, 0.000000, 0.024917) 16 O ( 0.000000, 0.000000, -0.012319) 17 O ( 0.000000, 0.000000, -0.012320) 18 O ( 0.000000, 0.000000, -0.001334) 19 O ( 0.000000, 0.000000, 0.003763) 20 O ( 0.000000, 0.000000, -0.002491) 21 O ( 0.000000, 0.000000, -0.002489) 22 O ( 0.000000, 0.000000, -0.004586) 23 O ( 0.000000, 0.000000, 0.084643) 24 O ( 0.000000, 0.000000, -0.001496) 25 O ( 0.000000, 0.000000, -0.001489) 26 O ( 0.000000, 0.000000, 0.048395) 27 O ( 0.000000, 0.000000, 0.059873) 28 O ( 0.000000, 0.000000, 0.059855) 29 O ( 0.000000, 0.000000, -0.005199) 30 O ( 0.000000, 0.000000, 0.024442) 31 O ( 0.000000, 0.000000, -0.013190) 32 O ( 0.000000, 0.000000, -0.013192) 33 O ( 0.000000, 0.000000, -0.003398) 34 O ( 0.000000, 0.000000, 0.003128) 35 O ( 0.000000, 0.000000, -0.001815) 36 O ( 0.000000, 0.000000, -0.001816) 37 O ( 0.000000, 0.000000, 0.036894) 38 O ( 0.000000, 0.000000, 0.069975) 39 O ( 0.000000, 0.000000, -0.002894) 40 O ( 0.000000, 0.000000, -0.002877) 41 O ( 0.000000, 0.000000, -0.134593) 42 O ( 0.000000, 0.000000, -0.043806) 43 O ( 0.000000, 0.000000, -0.043790) 44 O ( 0.000000, 0.000000, 0.146669) 45 O ( 0.000000, 0.000000, 0.140040) 46 O ( 0.000000, 0.000000, 0.141655) 47 Ru ( 0.000000, 0.000000, -0.198333) 48 Ru ( 0.000000, 0.000000, 0.611325) 49 Ru ( 0.000000, 0.000000, -0.143754) 50 Ru ( 0.000000, 0.000000, 0.076660) 51 Ru ( 0.000000, 0.000000, -0.199196) 52 Ru ( 0.000000, 0.000000, 0.231202) 53 Ru ( 0.000000, 0.000000, -0.846785) 54 Ru ( 0.000000, 0.000000, 0.625270) 55 Ru ( 0.000000, 0.000000, -0.167242) 56 Ru ( 0.000000, 0.000000, 0.567851) 57 Ru ( 0.000000, 0.000000, -0.103259) 58 Ru ( 0.000000, 0.000000, 0.021273) 59 Ru ( 0.000000, 0.000000, -0.069042) 60 Ru ( 0.000000, 0.000000, -0.077286) 61 Ru ( 0.000000, 0.000000, -0.583034) 62 Ru ( 0.000000, 0.000000, -0.204392) 63 Ru ( 0.000000, 0.000000, 0.607689) 64 Ru ( 0.000000, 0.000000, -0.091590) 65 Ru ( 0.000000, 0.000000, 0.049706) 66 Ru ( 0.000000, 0.000000, 0.046379) 67 Ru ( 0.000000, 0.000000, 0.157801) 68 Ni ( 0.000000, 0.000000, 0.940094) 69 Ni ( 0.000000, 0.000000, 1.260074) 70 O ( 0.000000, 0.000000, -0.000989) 71 Ni ( 0.000000, 0.000000, 0.776601) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +386.923541 Potential: -535.884526 External: +0.000000 XC: -381.932588 Entropy (-ST): -1.621081 Local: +23.236472 -------------------------- Free energy: -509.278181 Extrapolated: -508.467641 Dipole-layer corrected work functions: 5.647923, 6.145989 eV Spin contamination: 3.463177 electrons Fermi level: -5.89696 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03014 0.26371 -5.86271 0.13841 0 335 -6.02650 0.26169 -5.80342 0.09394 0 336 -5.99086 0.23964 -5.76353 0.06949 0 337 -5.93248 0.19596 -5.76288 0.06913 1 334 -6.04736 0.27272 -5.82630 0.11012 1 335 -6.02163 0.25891 -5.79081 0.08568 1 336 -5.96386 0.22043 -5.76508 0.07034 1 337 -5.91084 0.17822 -5.72847 0.05215 No gap Forces in eV/Ang: 0 O 0.00003 -0.00606 -0.34881 1 O 0.00001 0.00593 0.36111 2 O -0.47605 -0.00397 -0.67056 3 O 0.47604 -0.00398 -0.67055 4 O 0.00001 -0.00206 0.03272 5 O 0.00013 0.01157 0.66299 6 O -0.00918 -0.00275 -0.07261 7 O 0.00919 -0.00276 -0.07258 8 O 0.00314 -0.01648 -0.03057 9 O -0.00003 0.00871 -0.13644 10 O -0.00732 0.00406 0.00411 11 O 0.00736 0.00370 0.00475 12 O -0.00053 0.06306 -0.05965 13 O -0.02529 -0.01649 -0.02972 14 O 0.00001 0.00096 -0.31900 15 O 0.00001 0.03331 0.38950 16 O -0.46985 0.00077 -0.66808 17 O 0.46985 0.00077 -0.66809 18 O -0.00004 -0.01038 0.01037 19 O 0.00021 -0.02457 0.48521 20 O -0.03550 0.00358 -0.04815 21 O 0.03546 0.00358 -0.04822 22 O 0.00049 0.03766 -0.00184 23 O -0.00035 0.00341 -0.03850 24 O 0.00572 0.00361 0.04261 25 O -0.00587 0.00359 0.04220 26 O -0.00183 -0.01810 -0.00231 27 O 0.02282 -0.02059 0.01198 28 O -0.02295 -0.02147 0.01101 29 O 0.00001 0.00149 -0.36030 30 O 0.00003 -0.03023 0.37502 31 O -0.46848 0.00289 -0.67351 32 O 0.46847 0.00290 -0.67352 33 O -0.00005 0.01770 0.00586 34 O 0.00027 -0.02452 0.66577 35 O -0.01687 -0.00211 -0.06772 36 O 0.01685 -0.00210 -0.06771 37 O 0.00022 0.02121 0.02013 38 O 0.00004 0.00368 -0.01168 39 O -0.00103 0.01253 0.00351 40 O 0.00104 0.01280 0.00400 41 O 0.00121 -0.08344 0.03507 42 O 0.00027 0.04547 -0.01329 43 O -0.00102 0.04570 -0.01449 44 O 0.00000 -0.00076 1.49212 45 O 0.00000 -0.00299 1.52624 46 O 0.00000 0.00292 1.51834 47 Ru 0.00002 -0.00232 1.66092 48 Ru 0.00002 -0.01650 -2.45756 49 Ru -0.00000 -0.00378 0.09365 50 Ru -0.00016 0.01264 -0.25048 51 Ru 0.00029 0.00167 -0.00898 52 Ru -0.00006 -0.02280 -0.01355 53 Ru -0.00042 -0.04151 0.13779 54 Ru -0.00018 -0.04786 0.04264 55 Ru 0.00001 0.00034 1.64698 56 Ru -0.00003 0.00620 -2.44325 57 Ru -0.00003 -0.05737 0.08499 58 Ru -0.00002 -0.01772 -0.23765 59 Ru 0.00007 0.01047 -0.00366 60 Ru -0.00003 0.00756 -0.02976 61 Ru -0.00019 -0.03562 -0.01191 62 Ru 0.00000 0.00205 1.65432 63 Ru 0.00000 0.00966 -2.45174 64 Ru -0.00007 0.03954 0.09274 65 Ru -0.00012 0.02067 -0.27874 66 Ru -0.00001 0.00747 0.03274 67 Ru -0.00006 0.01084 -0.00653 68 Ni 0.00051 0.00352 -0.02528 69 Ni 0.00002 0.00985 -0.06331 70 O 0.02693 -0.01746 -0.02585 71 Ni 0.00079 0.01374 0.06816 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197672 0.001110 20.139581 ( 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 -0.001172 0.063515 23.397654 ( 0.0000, 0.0000, 0.0000) 9 O 3.197700 -0.003744 22.665681 ( 0.0000, 0.0000, 0.0000) 10 O 1.242008 1.555082 21.412494 ( 0.0000, 0.0000, 0.0000) 11 O 5.153247 1.555314 21.412279 ( 0.0000, 0.0000, 0.0000) 12 O -0.000144 0.067613 25.943522 ( 0.0000, 0.0000, 0.0000) 13 O 4.413694 1.494236 24.753266 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197672 3.113701 20.154033 ( 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 -0.000304 3.079989 23.389752 ( 0.0000, 0.0000, 0.0000) 23 O 3.197689 3.107038 22.605723 ( 0.0000, 0.0000, 0.0000) 24 O 1.233952 4.654363 21.419646 ( 0.0000, 0.0000, 0.0000) 25 O 5.161439 4.654401 21.419534 ( 0.0000, 0.0000, 0.0000) 26 O -0.000710 3.091437 25.813577 ( 0.0000, 0.0000, 0.0000) 27 O 4.441826 4.677979 24.733307 ( 0.0000, 0.0000, 0.0000) 28 O 1.952425 4.678190 24.733280 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197662 6.207588 20.154530 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000273 6.208385 23.394446 ( 0.0000, 0.0000, 0.0000) 38 O 3.197652 6.213473 22.598724 ( 0.0000, 0.0000, 0.0000) 39 O 1.245535 7.774236 21.421730 ( 0.0000, 0.0000, 0.0000) 40 O 5.149705 7.774013 21.421504 ( 0.0000, 0.0000, 0.0000) 41 O -0.000462 6.123158 25.954443 ( 0.0000, 0.0000, 0.0000) 42 O 4.411757 7.768301 24.809529 ( 0.0000, 0.0000, 0.0000) 43 O 1.982520 7.767997 24.809043 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000199 0.003395 21.462380 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197643 1.565805 21.404498 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197199 -0.056047 24.533698 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000540 1.496572 24.803006 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000023 3.100795 21.461616 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197697 4.659379 21.425829 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000539 4.751821 24.786864 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000034 6.216575 21.459610 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197639 7.758901 21.401017 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197216 6.197835 24.562050 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197219 3.119089 24.570743 ( 0.0000, 0.0000, 2.8000) 70 O 1.980600 1.494181 24.752284 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000556 7.779549 24.724543 ( 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 09:43:05 -3.59 +inf -508.488163 3 1 +4.1830 iter: 2 09:44:03 -3.40 -3.04 -509.597738 2 1 +4.9644 iter: 3 09:45:01 -3.34 -2.04 -508.452566 3 1 +4.4692 iter: 4 09:45:59 -3.91 -3.54 -508.470897 3 1 +4.3180 iter: 5 09:46:58 -4.30 -3.58 -508.470237 2 1 +4.3008 iter: 6 09:47:55 -4.86 -3.87 -508.468583 2 1 +4.3187 iter: 7 09:48:53 -5.54 -3.93 -508.469074 2 1 +4.3170 iter: 8 09:49:51 -5.90 -4.04 -508.469189 2 1 +4.3111 iter: 9 09:50:48 -6.16 -4.18 -508.469368 2 1 +4.3084 iter: 10 09:51:46 -6.33 -4.29 -508.469596 2 1 +4.3043 iter: 11 09:52:44 -6.47 -4.19 -508.469051 2 1 +4.3150 iter: 12 09:53:42 -6.57 -4.38 -508.469587 2 1 +4.3066 iter: 13 09:54:40 -6.98 -4.29 -508.469228 2 1 +4.3112 iter: 14 09:55:38 -7.47 -4.86 -508.469194 2 1 +4.3137 Converged after 14 iterations. Dipole moment: (-59.409914, -50.880938, -0.164834) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.308880) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001331) 1 O ( 0.000000, 0.000000, 0.025526) 2 O ( 0.000000, 0.000000, -0.011938) 3 O ( 0.000000, 0.000000, -0.011938) 4 O ( 0.000000, 0.000000, -0.002395) 5 O ( 0.000000, 0.000000, 0.001406) 6 O ( 0.000000, 0.000000, -0.002224) 7 O ( 0.000000, 0.000000, -0.002225) 8 O ( 0.000000, 0.000000, 0.053803) 9 O ( 0.000000, 0.000000, -0.004460) 10 O ( 0.000000, 0.000000, -0.000806) 11 O ( 0.000000, 0.000000, -0.000783) 12 O ( 0.000000, 0.000000, 0.144852) 13 O ( 0.000000, 0.000000, -0.001357) 14 O ( 0.000000, 0.000000, -0.001805) 15 O ( 0.000000, 0.000000, 0.024971) 16 O ( 0.000000, 0.000000, -0.012374) 17 O ( 0.000000, 0.000000, -0.012375) 18 O ( 0.000000, 0.000000, -0.001457) 19 O ( 0.000000, 0.000000, 0.003687) 20 O ( 0.000000, 0.000000, -0.002463) 21 O ( 0.000000, 0.000000, -0.002462) 22 O ( 0.000000, 0.000000, -0.004441) 23 O ( 0.000000, 0.000000, 0.084551) 24 O ( 0.000000, 0.000000, -0.001530) 25 O ( 0.000000, 0.000000, -0.001524) 26 O ( 0.000000, 0.000000, 0.048463) 27 O ( 0.000000, 0.000000, 0.059840) 28 O ( 0.000000, 0.000000, 0.059803) 29 O ( 0.000000, 0.000000, -0.005143) 30 O ( 0.000000, 0.000000, 0.024503) 31 O ( 0.000000, 0.000000, -0.013234) 32 O ( 0.000000, 0.000000, -0.013236) 33 O ( 0.000000, 0.000000, -0.003546) 34 O ( 0.000000, 0.000000, 0.003104) 35 O ( 0.000000, 0.000000, -0.001802) 36 O ( 0.000000, 0.000000, -0.001803) 37 O ( 0.000000, 0.000000, 0.037778) 38 O ( 0.000000, 0.000000, 0.070194) 39 O ( 0.000000, 0.000000, -0.002920) 40 O ( 0.000000, 0.000000, -0.002905) 41 O ( 0.000000, 0.000000, -0.134592) 42 O ( 0.000000, 0.000000, -0.043068) 43 O ( 0.000000, 0.000000, -0.043042) 44 O ( 0.000000, 0.000000, 0.146590) 45 O ( 0.000000, 0.000000, 0.139997) 46 O ( 0.000000, 0.000000, 0.141596) 47 Ru ( 0.000000, 0.000000, -0.199033) 48 Ru ( 0.000000, 0.000000, 0.611921) 49 Ru ( 0.000000, 0.000000, -0.144104) 50 Ru ( 0.000000, 0.000000, 0.076809) 51 Ru ( 0.000000, 0.000000, -0.199051) 52 Ru ( 0.000000, 0.000000, 0.229367) 53 Ru ( 0.000000, 0.000000, -0.839765) 54 Ru ( 0.000000, 0.000000, 0.625055) 55 Ru ( 0.000000, 0.000000, -0.168283) 56 Ru ( 0.000000, 0.000000, 0.568256) 57 Ru ( 0.000000, 0.000000, -0.102945) 58 Ru ( 0.000000, 0.000000, 0.021222) 59 Ru ( 0.000000, 0.000000, -0.066874) 60 Ru ( 0.000000, 0.000000, -0.078173) 61 Ru ( 0.000000, 0.000000, -0.586752) 62 Ru ( 0.000000, 0.000000, -0.205227) 63 Ru ( 0.000000, 0.000000, 0.608409) 64 Ru ( 0.000000, 0.000000, -0.091652) 65 Ru ( 0.000000, 0.000000, 0.049973) 66 Ru ( 0.000000, 0.000000, 0.046942) 67 Ru ( 0.000000, 0.000000, 0.158034) 68 Ni ( 0.000000, 0.000000, 0.944330) 69 Ni ( 0.000000, 0.000000, 1.258664) 70 O ( 0.000000, 0.000000, -0.001393) 71 Ni ( 0.000000, 0.000000, 0.781721) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +386.970716 Potential: -535.928580 External: +0.000000 XC: -381.936326 Entropy (-ST): -1.620682 Local: +23.235337 -------------------------- Free energy: -509.279535 Extrapolated: -508.469194 Dipole-layer corrected work functions: 5.648061, 6.148154 eV Spin contamination: 3.461701 electrons Fermi level: -5.89811 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03097 0.26354 -5.86375 0.13831 0 335 -6.02779 0.26177 -5.80432 0.09377 0 336 -5.99251 0.23997 -5.76465 0.06947 0 337 -5.93388 0.19617 -5.76377 0.06898 1 334 -6.04869 0.27281 -5.82707 0.10984 1 335 -6.02295 0.25901 -5.79172 0.08552 1 336 -5.96742 0.22222 -5.76600 0.07021 1 337 -5.91236 0.17853 -5.72975 0.05221 No gap Forces in eV/Ang: 0 O 0.00003 -0.00579 -0.34882 1 O 0.00001 0.00575 0.35956 2 O -0.47598 -0.00442 -0.67055 3 O 0.47597 -0.00443 -0.67054 4 O 0.00000 -0.00170 0.03414 5 O 0.00007 0.01104 0.66413 6 O -0.00944 -0.00257 -0.07211 7 O 0.00945 -0.00257 -0.07209 8 O 0.00303 -0.00729 -0.05043 9 O -0.00011 0.01793 -0.06173 10 O -0.00677 0.00453 0.00580 11 O 0.00684 0.00403 0.00650 12 O -0.00048 0.04558 -0.05546 13 O -0.03641 -0.02270 -0.01736 14 O 0.00001 0.00031 -0.31874 15 O 0.00001 0.03251 0.38886 16 O -0.46971 0.00108 -0.66810 17 O 0.46972 0.00107 -0.66810 18 O -0.00004 -0.01691 0.01015 19 O 0.00019 -0.02103 0.48717 20 O -0.03516 0.00380 -0.04915 21 O 0.03512 0.00381 -0.04922 22 O 0.00037 0.03631 -0.00839 23 O -0.00033 0.00394 -0.03451 24 O 0.00492 0.00301 0.03692 25 O -0.00511 0.00294 0.03648 26 O -0.00210 -0.02299 -0.00753 27 O 0.01868 -0.01726 0.00700 28 O -0.01876 -0.01851 0.00623 29 O 0.00000 0.00191 -0.36022 30 O 0.00002 -0.02916 0.37450 31 O -0.46860 0.00304 -0.67343 32 O 0.46859 0.00304 -0.67343 33 O -0.00006 0.01957 0.00476 34 O 0.00026 -0.02655 0.67064 35 O -0.01679 -0.00221 -0.06785 36 O 0.01677 -0.00221 -0.06785 37 O 0.00022 0.00105 0.01284 38 O 0.00010 -0.00004 -0.01272 39 O 0.00052 0.01030 0.00623 40 O -0.00050 0.01067 0.00674 41 O 0.00088 -0.05253 0.03610 42 O -0.00345 0.03534 -0.00250 43 O 0.00220 0.03607 -0.00422 44 O 0.00000 -0.00115 1.49176 45 O 0.00000 -0.00314 1.52587 46 O 0.00000 0.00341 1.51800 47 Ru 0.00002 -0.00282 1.66128 48 Ru 0.00002 -0.01791 -2.45844 49 Ru -0.00001 -0.00441 0.09437 50 Ru -0.00013 0.01052 -0.24906 51 Ru 0.00046 0.00512 -0.01546 52 Ru -0.00001 -0.01255 -0.02415 53 Ru -0.00015 -0.03143 0.06749 54 Ru -0.00005 -0.02207 0.02793 55 Ru 0.00000 -0.00011 1.64734 56 Ru -0.00003 0.00685 -2.44354 57 Ru -0.00002 -0.05456 0.08482 58 Ru -0.00001 -0.01572 -0.23563 59 Ru 0.00006 0.00952 0.00525 60 Ru -0.00004 0.00430 -0.02696 61 Ru -0.00014 -0.02467 -0.00592 62 Ru 0.00000 0.00302 1.65456 63 Ru -0.00000 0.01033 -2.45311 64 Ru -0.00006 0.03787 0.09123 65 Ru -0.00011 0.02077 -0.27511 66 Ru -0.00002 0.00991 0.02861 67 Ru -0.00004 0.00459 -0.01934 68 Ni 0.00019 0.00273 -0.00993 69 Ni 0.00002 0.00623 -0.04508 70 O 0.03768 -0.02325 -0.01368 71 Ni 0.00069 0.00994 0.06273 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197671 0.001093 20.139242 ( 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 -0.000949 0.063745 23.398049 ( 0.0000, 0.0000, 0.0000) 9 O 3.197699 -0.004167 22.660884 ( 0.0000, 0.0000, 0.0000) 10 O 1.241617 1.555640 21.412348 ( 0.0000, 0.0000, 0.0000) 11 O 5.153638 1.555863 21.412165 ( 0.0000, 0.0000, 0.0000) 12 O -0.000197 0.070793 25.947080 ( 0.0000, 0.0000, 0.0000) 13 O 4.414343 1.493837 24.749180 ( 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 3.197670 3.114297 20.153935 ( 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 -0.000259 3.081441 23.390456 ( 0.0000, 0.0000, 0.0000) 23 O 3.197666 3.106966 22.603481 ( 0.0000, 0.0000, 0.0000) 24 O 1.234085 4.654570 21.423026 ( 0.0000, 0.0000, 0.0000) 25 O 5.161293 4.654604 21.422907 ( 0.0000, 0.0000, 0.0000) 26 O -0.000840 3.089367 25.815070 ( 0.0000, 0.0000, 0.0000) 27 O 4.442228 4.676684 24.733945 ( 0.0000, 0.0000, 0.0000) 28 O 1.952015 4.676896 24.733886 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197662 6.207657 20.154354 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000260 6.210772 23.396512 ( 0.0000, 0.0000, 0.0000) 38 O 3.197652 6.214237 22.598581 ( 0.0000, 0.0000, 0.0000) 39 O 1.245336 7.774897 21.421541 ( 0.0000, 0.0000, 0.0000) 40 O 5.149904 7.774681 21.421343 ( 0.0000, 0.0000, 0.0000) 41 O -0.000357 6.117157 25.956755 ( 0.0000, 0.0000, 0.0000) 42 O 4.413064 7.770306 24.809500 ( 0.0000, 0.0000, 0.0000) 43 O 1.981191 7.769930 24.808985 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000185 0.003922 21.462854 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197639 1.565642 21.403166 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197209 -0.055994 24.531823 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000535 1.494729 24.804753 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000021 3.101333 21.462029 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197691 4.660047 21.424575 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000518 4.748945 24.787019 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000037 6.217346 21.461831 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197633 7.758754 21.400387 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197250 6.197767 24.560540 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197244 3.120125 24.565845 ( 0.0000, 0.0000, 2.8000) 70 O 1.980035 1.493699 24.748470 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000504 7.778823 24.730320 ( 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 09:57:50 -3.14 +inf -508.541126 2 1 +4.0410 iter: 2 09:58:48 -2.75 -2.72 -514.690195 3 1 +4.2856 iter: 3 09:59:46 -2.72 -1.68 -508.385960 3 1 +4.3966 iter: 4 10:00:44 -3.27 -3.30 -508.479385 3 1 +4.2264 iter: 5 10:01:42 -3.71 -3.07 -508.470877 3 1 +4.2673 iter: 6 10:02:40 -4.24 -3.49 -508.470500 3 1 +4.3173 iter: 7 10:03:38 -4.76 -3.76 -508.469998 2 1 +4.3452 iter: 8 10:04:36 -5.22 -3.66 -508.470170 2 1 +4.3436 iter: 9 10:05:34 -5.51 -3.79 -508.471026 2 1 +4.3261 iter: 10 10:06:32 -5.91 -4.00 -508.470606 2 1 +4.3287 iter: 11 10:07:30 -6.00 -4.09 -508.471795 2 1 +4.3164 iter: 12 10:08:28 -6.19 -3.88 -508.471000 2 1 +4.3179 iter: 13 10:09:25 -6.24 -4.02 -508.471077 2 1 +4.3257 iter: 14 10:10:23 -6.48 -4.36 -508.470718 2 1 +4.3325 iter: 15 10:11:21 -7.10 -4.60 -508.470934 2 1 +4.3317 iter: 16 10:12:19 -7.22 -4.61 -508.470713 2 1 +4.3370 iter: 17 10:13:17 -7.57 -4.47 -508.471024 2 1 +4.3333 Converged after 17 iterations. Dipole moment: (-59.422298, -51.066198, -0.165575) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.329531) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001267) 1 O ( 0.000000, 0.000000, 0.025620) 2 O ( 0.000000, 0.000000, -0.011908) 3 O ( 0.000000, 0.000000, -0.011908) 4 O ( 0.000000, 0.000000, -0.002509) 5 O ( 0.000000, 0.000000, 0.001442) 6 O ( 0.000000, 0.000000, -0.002203) 7 O ( 0.000000, 0.000000, -0.002204) 8 O ( 0.000000, 0.000000, 0.054757) 9 O ( 0.000000, 0.000000, -0.003837) 10 O ( 0.000000, 0.000000, -0.000860) 11 O ( 0.000000, 0.000000, -0.000842) 12 O ( 0.000000, 0.000000, 0.144538) 13 O ( 0.000000, 0.000000, -0.001961) 14 O ( 0.000000, 0.000000, -0.001778) 15 O ( 0.000000, 0.000000, 0.025035) 16 O ( 0.000000, 0.000000, -0.012342) 17 O ( 0.000000, 0.000000, -0.012343) 18 O ( 0.000000, 0.000000, -0.001523) 19 O ( 0.000000, 0.000000, 0.003604) 20 O ( 0.000000, 0.000000, -0.002439) 21 O ( 0.000000, 0.000000, -0.002437) 22 O ( 0.000000, 0.000000, -0.004388) 23 O ( 0.000000, 0.000000, 0.084459) 24 O ( 0.000000, 0.000000, -0.001548) 25 O ( 0.000000, 0.000000, -0.001543) 26 O ( 0.000000, 0.000000, 0.048379) 27 O ( 0.000000, 0.000000, 0.060021) 28 O ( 0.000000, 0.000000, 0.059964) 29 O ( 0.000000, 0.000000, -0.005053) 30 O ( 0.000000, 0.000000, 0.024574) 31 O ( 0.000000, 0.000000, -0.013189) 32 O ( 0.000000, 0.000000, -0.013190) 33 O ( 0.000000, 0.000000, -0.003647) 34 O ( 0.000000, 0.000000, 0.003063) 35 O ( 0.000000, 0.000000, -0.001787) 36 O ( 0.000000, 0.000000, -0.001788) 37 O ( 0.000000, 0.000000, 0.039303) 38 O ( 0.000000, 0.000000, 0.070541) 39 O ( 0.000000, 0.000000, -0.002894) 40 O ( 0.000000, 0.000000, -0.002881) 41 O ( 0.000000, 0.000000, -0.132993) 42 O ( 0.000000, 0.000000, -0.042686) 43 O ( 0.000000, 0.000000, -0.042659) 44 O ( 0.000000, 0.000000, 0.146055) 45 O ( 0.000000, 0.000000, 0.139544) 46 O ( 0.000000, 0.000000, 0.141106) 47 Ru ( 0.000000, 0.000000, -0.198549) 48 Ru ( 0.000000, 0.000000, 0.610799) 49 Ru ( 0.000000, 0.000000, -0.143961) 50 Ru ( 0.000000, 0.000000, 0.076552) 51 Ru ( 0.000000, 0.000000, -0.196562) 52 Ru ( 0.000000, 0.000000, 0.226844) 53 Ru ( 0.000000, 0.000000, -0.838924) 54 Ru ( 0.000000, 0.000000, 0.620291) 55 Ru ( 0.000000, 0.000000, -0.168157) 56 Ru ( 0.000000, 0.000000, 0.567047) 57 Ru ( 0.000000, 0.000000, -0.102263) 58 Ru ( 0.000000, 0.000000, 0.021100) 59 Ru ( 0.000000, 0.000000, -0.064258) 60 Ru ( 0.000000, 0.000000, -0.078476) 61 Ru ( 0.000000, 0.000000, -0.586814) 62 Ru ( 0.000000, 0.000000, -0.204650) 63 Ru ( 0.000000, 0.000000, 0.607340) 64 Ru ( 0.000000, 0.000000, -0.091267) 65 Ru ( 0.000000, 0.000000, 0.050081) 66 Ru ( 0.000000, 0.000000, 0.048110) 67 Ru ( 0.000000, 0.000000, 0.157915) 68 Ni ( 0.000000, 0.000000, 0.950853) 69 Ni ( 0.000000, 0.000000, 1.257203) 70 O ( 0.000000, 0.000000, -0.002008) 71 Ni ( 0.000000, 0.000000, 0.790781) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +387.258464 Potential: -536.175005 External: +0.000000 XC: -381.981487 Entropy (-ST): -1.619583 Local: +23.236795 -------------------------- Free energy: -509.280816 Extrapolated: -508.471024 Dipole-layer corrected work functions: 5.647335, 6.149674 eV Spin contamination: 3.451014 electrons Fermi level: -5.89850 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03106 0.26337 -5.86399 0.13818 0 335 -6.02812 0.26173 -5.80415 0.09339 0 336 -5.99401 0.24071 -5.76525 0.06958 0 337 -5.93465 0.19646 -5.76476 0.06931 1 334 -6.04965 0.27309 -5.82645 0.10909 1 335 -6.02354 0.25912 -5.79186 0.08536 1 336 -5.97128 0.22477 -5.76686 0.07047 1 337 -5.91319 0.17888 -5.72936 0.05186 No gap Forces in eV/Ang: 0 O 0.00003 -0.00500 -0.34848 1 O 0.00001 0.00611 0.35662 2 O -0.47636 -0.00441 -0.67026 3 O 0.47635 -0.00442 -0.67025 4 O 0.00001 -0.00184 0.02668 5 O -0.00001 0.01089 0.66653 6 O -0.00965 -0.00213 -0.07033 7 O 0.00965 -0.00212 -0.07033 8 O 0.00204 -0.00453 -0.04762 9 O -0.00020 0.02524 0.02793 10 O -0.00170 0.00625 0.00422 11 O 0.00189 0.00548 0.00501 12 O -0.00059 0.01280 -0.03059 13 O -0.04535 -0.02299 0.00147 14 O 0.00001 0.00001 -0.31915 15 O 0.00001 0.03189 0.38624 16 O -0.47005 0.00095 -0.66777 17 O 0.47005 0.00095 -0.66777 18 O -0.00003 -0.01904 -0.00071 19 O 0.00015 -0.01400 0.49311 20 O -0.03487 0.00379 -0.04801 21 O 0.03483 0.00380 -0.04808 22 O 0.00011 0.01545 -0.00651 23 O -0.00028 0.00267 -0.03882 24 O -0.00144 0.00711 0.02217 25 O 0.00121 0.00691 0.02180 26 O -0.00275 -0.03228 -0.01364 27 O 0.00307 -0.00585 -0.00394 28 O -0.00258 -0.00742 -0.00424 29 O 0.00000 0.00182 -0.35983 30 O 0.00002 -0.02864 0.37249 31 O -0.46896 0.00316 -0.67306 32 O 0.46895 0.00317 -0.67306 33 O -0.00006 0.01715 -0.00398 34 O 0.00024 -0.03005 0.68578 35 O -0.01634 -0.00217 -0.06686 36 O 0.01633 -0.00217 -0.06687 37 O -0.00030 -0.02683 0.02267 38 O 0.00013 -0.00634 -0.01484 39 O 0.00507 0.00770 0.00816 40 O -0.00496 0.00837 0.00867 41 O -0.00046 0.01289 0.02884 42 O -0.02173 0.02246 0.00184 43 O 0.02056 0.02450 -0.00065 44 O -0.00000 -0.00100 1.49383 45 O 0.00000 -0.00323 1.52791 46 O 0.00000 0.00328 1.52014 47 Ru 0.00001 -0.00236 1.66210 48 Ru 0.00002 -0.01795 -2.45673 49 Ru -0.00001 -0.00503 0.09160 50 Ru -0.00010 0.00950 -0.24744 51 Ru 0.00039 0.00697 -0.01491 52 Ru 0.00014 -0.00325 -0.02939 53 Ru -0.00003 -0.02388 0.02567 54 Ru 0.00013 0.00982 -0.01804 55 Ru 0.00000 -0.00042 1.64862 56 Ru -0.00003 0.00638 -2.44163 57 Ru -0.00002 -0.05208 0.08354 58 Ru -0.00001 -0.01358 -0.23001 59 Ru -0.00003 0.01048 0.01724 60 Ru -0.00004 0.00187 -0.01039 61 Ru -0.00050 -0.00211 -0.00235 62 Ru 0.00000 0.00289 1.65545 63 Ru -0.00000 0.01066 -2.45149 64 Ru -0.00006 0.03651 0.08807 65 Ru -0.00009 0.01901 -0.26915 66 Ru -0.00005 0.00234 0.02128 67 Ru 0.00005 0.00522 -0.02765 68 Ni -0.00032 0.00606 0.01126 69 Ni -0.00022 -0.01018 -0.00780 70 O 0.04578 -0.02187 0.00415 71 Ni 0.00020 0.01449 0.04376 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197671 0.001033 20.140208 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000870 0.063357 23.396368 ( 0.0000, 0.0000, 0.0000) 9 O 3.197694 -0.003694 22.661333 ( 0.0000, 0.0000, 0.0000) 10 O 1.241454 1.555779 21.412484 ( 0.0000, 0.0000, 0.0000) 11 O 5.153806 1.555984 21.412322 ( 0.0000, 0.0000, 0.0000) 12 O -0.000210 0.071769 25.945414 ( 0.0000, 0.0000, 0.0000) 13 O 4.413620 1.493286 24.749336 ( 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 3.197669 3.113636 20.154077 ( 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 -0.000250 3.082337 23.390222 ( 0.0000, 0.0000, 0.0000) 23 O 3.197657 3.106992 22.602297 ( 0.0000, 0.0000, 0.0000) 24 O 1.234139 4.654735 21.424017 ( 0.0000, 0.0000, 0.0000) 25 O 5.161233 4.654765 21.423884 ( 0.0000, 0.0000, 0.0000) 26 O -0.000911 3.088648 25.814676 ( 0.0000, 0.0000, 0.0000) 27 O 4.442636 4.676251 24.734184 ( 0.0000, 0.0000, 0.0000) 28 O 1.951612 4.676425 24.734106 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197660 6.208386 20.154400 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000262 6.210367 23.397041 ( 0.0000, 0.0000, 0.0000) 38 O 3.197656 6.214222 22.598015 ( 0.0000, 0.0000, 0.0000) 39 O 1.245400 7.775187 21.421722 ( 0.0000, 0.0000, 0.0000) 40 O 5.149843 7.774985 21.421539 ( 0.0000, 0.0000, 0.0000) 41 O -0.000348 6.116488 25.957505 ( 0.0000, 0.0000, 0.0000) 42 O 4.413150 7.771047 24.809374 ( 0.0000, 0.0000, 0.0000) 43 O 1.981061 7.770702 24.808797 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000173 0.004045 21.462254 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197640 1.565209 21.403057 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197200 -0.056544 24.533995 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000538 1.494757 24.804103 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000021 3.101644 21.462107 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197690 4.660175 21.423796 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000524 4.748539 24.786888 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000039 6.217516 21.462634 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197633 7.759123 21.400402 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197250 6.197636 24.560124 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197243 3.120167 24.564693 ( 0.0000, 0.0000, 2.8000) 70 O 1.980778 1.493158 24.748721 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000494 7.779182 24.731577 ( 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 10:15:28 -3.93 +inf -508.515709 3 1 +4.5699 iter: 2 10:16:26 -2.78 -2.72 -514.272021 3 1 +3.0820 iter: 3 10:17:24 -2.70 -1.74 -508.394681 3 1 +3.6626 iter: 4 10:18:22 -3.39 -2.86 -508.453980 3 1 +4.0666 iter: 5 10:19:20 -3.67 -3.27 -508.464891 3 1 +4.2355 iter: 6 10:20:18 -4.05 -3.68 -508.469796 3 1 +4.3044 iter: 7 10:21:16 -4.52 -3.98 -508.471067 2 1 +4.3179 iter: 8 10:22:13 -4.99 -4.07 -508.470985 2 1 +4.3327 iter: 9 10:23:11 -5.52 -4.24 -508.471570 2 1 +4.3366 iter: 10 10:24:08 -6.01 -4.28 -508.471718 2 1 +4.3349 iter: 11 10:25:06 -6.39 -4.30 -508.471202 2 1 +4.3415 iter: 12 10:26:04 -6.71 -4.41 -508.471515 2 1 +4.3445 iter: 13 10:27:02 -6.90 -4.39 -508.471624 2 1 +4.3396 iter: 14 10:28:00 -6.99 -4.50 -508.471349 2 1 +4.3442 iter: 15 10:28:58 -7.14 -4.63 -508.471538 2 1 +4.3439 iter: 16 10:29:56 -7.64 -4.89 -508.471553 2 1 +4.3440 Converged after 16 iterations. Dipole moment: (-59.422276, -51.101514, -0.164577) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.338949) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001218) 1 O ( 0.000000, 0.000000, 0.025716) 2 O ( 0.000000, 0.000000, -0.011781) 3 O ( 0.000000, 0.000000, -0.011781) 4 O ( 0.000000, 0.000000, -0.002597) 5 O ( 0.000000, 0.000000, 0.001452) 6 O ( 0.000000, 0.000000, -0.002199) 7 O ( 0.000000, 0.000000, -0.002199) 8 O ( 0.000000, 0.000000, 0.055154) 9 O ( 0.000000, 0.000000, -0.003541) 10 O ( 0.000000, 0.000000, -0.000846) 11 O ( 0.000000, 0.000000, -0.000830) 12 O ( 0.000000, 0.000000, 0.143991) 13 O ( 0.000000, 0.000000, -0.002316) 14 O ( 0.000000, 0.000000, -0.001752) 15 O ( 0.000000, 0.000000, 0.025125) 16 O ( 0.000000, 0.000000, -0.012218) 17 O ( 0.000000, 0.000000, -0.012219) 18 O ( 0.000000, 0.000000, -0.001571) 19 O ( 0.000000, 0.000000, 0.003552) 20 O ( 0.000000, 0.000000, -0.002433) 21 O ( 0.000000, 0.000000, -0.002431) 22 O ( 0.000000, 0.000000, -0.004350) 23 O ( 0.000000, 0.000000, 0.084289) 24 O ( 0.000000, 0.000000, -0.001521) 25 O ( 0.000000, 0.000000, -0.001516) 26 O ( 0.000000, 0.000000, 0.048555) 27 O ( 0.000000, 0.000000, 0.060040) 28 O ( 0.000000, 0.000000, 0.059977) 29 O ( 0.000000, 0.000000, -0.005002) 30 O ( 0.000000, 0.000000, 0.024659) 31 O ( 0.000000, 0.000000, -0.013052) 32 O ( 0.000000, 0.000000, -0.013053) 33 O ( 0.000000, 0.000000, -0.003688) 34 O ( 0.000000, 0.000000, 0.002983) 35 O ( 0.000000, 0.000000, -0.001784) 36 O ( 0.000000, 0.000000, -0.001784) 37 O ( 0.000000, 0.000000, 0.040125) 38 O ( 0.000000, 0.000000, 0.070758) 39 O ( 0.000000, 0.000000, -0.002837) 40 O ( 0.000000, 0.000000, -0.002826) 41 O ( 0.000000, 0.000000, -0.132730) 42 O ( 0.000000, 0.000000, -0.042967) 43 O ( 0.000000, 0.000000, -0.042943) 44 O ( 0.000000, 0.000000, 0.145552) 45 O ( 0.000000, 0.000000, 0.139105) 46 O ( 0.000000, 0.000000, 0.140633) 47 Ru ( 0.000000, 0.000000, -0.196662) 48 Ru ( 0.000000, 0.000000, 0.608812) 49 Ru ( 0.000000, 0.000000, -0.143526) 50 Ru ( 0.000000, 0.000000, 0.076015) 51 Ru ( 0.000000, 0.000000, -0.194892) 52 Ru ( 0.000000, 0.000000, 0.225767) 53 Ru ( 0.000000, 0.000000, -0.843708) 54 Ru ( 0.000000, 0.000000, 0.618791) 55 Ru ( 0.000000, 0.000000, -0.166623) 56 Ru ( 0.000000, 0.000000, 0.565134) 57 Ru ( 0.000000, 0.000000, -0.101519) 58 Ru ( 0.000000, 0.000000, 0.020584) 59 Ru ( 0.000000, 0.000000, -0.062559) 60 Ru ( 0.000000, 0.000000, -0.079618) 61 Ru ( 0.000000, 0.000000, -0.588585) 62 Ru ( 0.000000, 0.000000, -0.202733) 63 Ru ( 0.000000, 0.000000, 0.605336) 64 Ru ( 0.000000, 0.000000, -0.090703) 65 Ru ( 0.000000, 0.000000, 0.049805) 66 Ru ( 0.000000, 0.000000, 0.049611) 67 Ru ( 0.000000, 0.000000, 0.157990) 68 Ni ( 0.000000, 0.000000, 0.957403) 69 Ni ( 0.000000, 0.000000, 1.257650) 70 O ( 0.000000, 0.000000, -0.002370) 71 Ni ( 0.000000, 0.000000, 0.799445) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +387.524474 Potential: -536.391113 External: +0.000000 XC: -382.029199 Entropy (-ST): -1.619761 Local: +23.234166 -------------------------- Free energy: -509.281433 Extrapolated: -508.471553 Dipole-layer corrected work functions: 5.647889, 6.147200 eV Spin contamination: 3.447784 electrons Fermi level: -5.89754 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03046 0.26357 -5.86211 0.13745 0 335 -6.02680 0.26153 -5.80339 0.09353 0 336 -5.99474 0.24184 -5.76426 0.06956 0 337 -5.93466 0.19725 -5.76382 0.06932 1 334 -6.04884 0.27316 -5.82522 0.10889 1 335 -6.02243 0.25904 -5.79087 0.08534 1 336 -5.97188 0.22591 -5.76602 0.07054 1 337 -5.91267 0.17924 -5.72836 0.05184 No gap Forces in eV/Ang: 0 O 0.00002 -0.00481 -0.34866 1 O 0.00001 0.00608 0.35748 2 O -0.47580 -0.00446 -0.67023 3 O 0.47579 -0.00447 -0.67023 4 O 0.00000 -0.00097 0.00797 5 O -0.00002 0.01038 0.66133 6 O -0.01016 -0.00320 -0.06968 7 O 0.01016 -0.00320 -0.06968 8 O 0.00148 0.01034 -0.03368 9 O -0.00024 0.01645 0.04137 10 O 0.00090 0.00686 0.00045 11 O -0.00071 0.00616 0.00116 12 O -0.00058 -0.00299 -0.00647 13 O -0.02156 -0.01687 -0.00098 14 O 0.00001 0.00065 -0.31949 15 O 0.00001 0.03210 0.38584 16 O -0.46966 0.00098 -0.66776 17 O 0.46966 0.00098 -0.66776 18 O 0.00000 -0.01160 -0.00873 19 O 0.00013 -0.01302 0.49186 20 O -0.03614 0.00379 -0.04667 21 O 0.03610 0.00379 -0.04674 22 O 0.00000 0.00685 -0.00363 23 O -0.00018 0.00018 -0.02783 24 O -0.00194 0.00584 0.01745 25 O 0.00168 0.00563 0.01713 26 O -0.00302 -0.03168 -0.01275 27 O -0.00404 -0.00303 -0.00711 28 O 0.00421 -0.00412 -0.00712 29 O 0.00000 0.00144 -0.35996 30 O 0.00003 -0.02881 0.37243 31 O -0.46849 0.00318 -0.67302 32 O 0.46848 0.00318 -0.67302 33 O -0.00001 0.01163 -0.00941 34 O 0.00023 -0.02797 0.68577 35 O -0.01650 -0.00116 -0.06658 36 O 0.01649 -0.00116 -0.06660 37 O -0.00028 -0.02423 0.02330 38 O 0.00012 -0.00333 -0.00847 39 O 0.00360 0.00578 0.00754 40 O -0.00344 0.00645 0.00793 41 O -0.00054 0.00902 0.01897 42 O -0.00949 0.01234 0.00695 43 O 0.00788 0.01423 0.00455 44 O 0.00000 -0.00104 1.49253 45 O 0.00000 -0.00339 1.52630 46 O 0.00000 0.00349 1.51854 47 Ru 0.00001 -0.00240 1.66233 48 Ru 0.00001 -0.01746 -2.45692 49 Ru -0.00001 -0.00523 0.09810 50 Ru -0.00008 0.01002 -0.25067 51 Ru 0.00046 0.00781 -0.01307 52 Ru 0.00014 0.00172 -0.01758 53 Ru 0.00002 -0.00097 -0.02358 54 Ru 0.00003 0.01264 -0.04122 55 Ru 0.00000 -0.00020 1.64897 56 Ru -0.00003 0.00634 -2.44221 57 Ru -0.00003 -0.05346 0.08216 58 Ru -0.00001 -0.01236 -0.23314 59 Ru -0.00003 0.00854 0.01680 60 Ru -0.00008 0.00066 -0.00759 61 Ru -0.00023 0.00524 0.01290 62 Ru 0.00000 0.00270 1.65594 63 Ru -0.00000 0.01018 -2.45187 64 Ru -0.00006 0.03840 0.08552 65 Ru -0.00009 0.01642 -0.27098 66 Ru -0.00005 0.00424 0.01849 67 Ru 0.00004 0.00638 -0.01425 68 Ni -0.00053 -0.00009 0.00946 69 Ni -0.00004 -0.00996 -0.00765 70 O 0.02160 -0.01564 0.00141 71 Ni 0.00004 0.00625 0.02980 Writing to Ni-ABD246-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.765 3.765 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 340.023 340.023 0.7% | Hamiltonian: 14.492 0.009 0.0% | Atomic: 0.011 0.011 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.015 0.015 0.0% | Communicate: 6.696 6.696 0.0% | Hartree integrate/restrict: 0.154 0.154 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.890 1.330 0.0% | Communicate bwd 0: 0.491 0.491 0.0% | Communicate bwd 1: 0.579 0.579 0.0% | Communicate fwd 0: 0.388 0.388 0.0% | Communicate fwd 1: 0.664 0.664 0.0% | fft: 0.207 0.207 0.0% | fft2: 0.231 0.231 0.0% | XC 3D grid: 3.703 3.703 0.0% | vbar: 0.013 0.013 0.0% | LCAO initialization: 51.795 4.258 0.0% | LCAO eigensolver: 22.445 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.071 7.071 0.0% | Orbital Layouts: 15.292 15.292 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.061 0.061 0.0% | LCAO to grid: 21.631 21.631 0.0% | Set positions (LCAO WFS): 3.460 2.727 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: 0.404 0.404 0.0% | mktci: 0.324 0.324 0.0% | Redistribute: 0.033 0.033 0.0% | SCF-cycle: 45618.218 125.099 0.3% | Davidson: 44757.672 8384.228 17.8% |------| Apply hamiltonian: 1091.581 1091.581 2.3% || Subspace diag: 6333.684 0.521 0.0% | calc_h_matrix: 2620.936 1702.666 3.6% || Apply hamiltonian: 918.270 918.270 1.9% || diagonalize: 382.947 382.947 0.8% | rotate_psi: 3329.280 3329.280 7.1% |--| calc. matrices: 17977.887 12258.599 26.0% |---------| Apply hamiltonian: 5719.289 5719.289 12.1% |----| diagonalize: 4298.404 4298.404 9.1% |---| rotate_psi: 6671.886 6671.886 14.2% |-----| Density: 105.428 0.029 0.0% | Atomic density matrices: 15.688 15.688 0.0% | Mix: 6.737 6.737 0.0% | Multipole moments: 1.284 1.284 0.0% | Pseudo density: 81.690 81.664 0.2% | Symmetrize density: 0.026 0.026 0.0% | Hamiltonian: 494.079 0.332 0.0% | Atomic: 0.405 0.399 0.0% | XC Correction: 0.006 0.006 0.0% | Calculate atomic Hamiltonians: 0.481 0.481 0.0% | Communicate: 228.222 228.222 0.5% | Hartree integrate/restrict: 5.832 5.832 0.0% | Poisson: 129.489 46.679 0.1% | Communicate bwd 0: 17.516 17.516 0.0% | Communicate bwd 1: 18.695 18.695 0.0% | Communicate fwd 0: 13.620 13.620 0.0% | Communicate fwd 1: 18.154 18.154 0.0% | fft: 6.971 6.971 0.0% | fft2: 7.855 7.855 0.0% | XC 3D grid: 128.879 128.879 0.3% | vbar: 0.439 0.439 0.0% | Orthonormalize: 135.940 0.029 0.0% | calc_s_matrix: 23.772 23.772 0.1% | inverse-cholesky: 62.905 62.905 0.1% | projections: 0.004 0.004 0.0% | rotate_psi_s: 49.230 49.230 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1121.035 1121.035 2.4% || ------------------------------------------------------------------- Total: 47149.363 100.0% Memory usage: 492.93 MiB Date: Sat Jun 11 10:30:14 2022