___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node489.cluster Date: Fri Jun 10 10:18:04 2022 Arch: x86_64 Pid: 44044 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: -2892377.409877 Spin-polarized calculation. Magnetic moment: 5.600000 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: 83.93 MiB Calculator: 228.50 MiB Density: 6.60 MiB Arrays: 2.10 MiB Localized functions: 3.92 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 220.08 MiB Arrays psit_nG: 144.49 MiB Eigensolver: 74.54 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: 1316 Number of bands in calculation: 411 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: 411 bands from LCAO basis set Ou O O Ni Ou O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru 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 3.198355 -0.005469 20.161205 ( 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 0.041364 -0.009948 23.381824 ( 0.0000, 0.0000, 0.0000) 9 O 3.216570 -0.008940 22.739177 ( 0.0000, 0.0000, 0.0000) 10 O 1.241213 1.545650 21.427584 ( 0.0000, 0.0000, 0.0000) 11 O 5.155296 1.540060 21.430078 ( 0.0000, 0.0000, 0.0000) 12 O 0.167433 -0.009202 25.806402 ( 0.0000, 0.0000, 0.0000) 13 O 4.486854 1.492444 24.813926 ( 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 3.199279 3.089810 20.163790 ( 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 -0.038537 3.123578 23.395415 ( 0.0000, 0.0000, 0.0000) 23 O 3.162660 3.098131 22.604903 ( 0.0000, 0.0000, 0.0000) 24 O 1.238338 4.654069 21.403776 ( 0.0000, 0.0000, 0.0000) 25 O 5.155547 4.653782 21.411927 ( 0.0000, 0.0000, 0.0000) 26 O 0.119670 3.164893 25.787080 ( 0.0000, 0.0000, 0.0000) 27 O 4.157674 4.656070 24.803194 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198716 6.221990 20.162334 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.033250 6.176222 23.393690 ( 0.0000, 0.0000, 0.0000) 37 O 3.163227 6.211676 22.604913 ( 0.0000, 0.0000, 0.0000) 38 O 1.240948 7.759529 21.427082 ( 0.0000, 0.0000, 0.0000) 39 O 5.154486 7.765709 21.427833 ( 0.0000, 0.0000, 0.0000) 40 O 0.120718 6.150531 25.788293 ( 0.0000, 0.0000, 0.0000) 41 O 4.489498 7.816639 24.814731 ( 0.0000, 0.0000, 0.0000) 42 O 2.040247 7.752655 24.744431 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003906 -0.008513 21.421018 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198597 1.509157 21.463744 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.244453 -0.006491 25.065498 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.033831 1.540957 24.688375 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002843 3.102513 21.422397 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199893 4.655063 21.409813 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.305025 4.656540 24.764018 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002796 6.206187 21.421163 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197837 7.800158 21.462093 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.035581 7.768542 24.687586 ( 0.0000, 0.0000, 0.0000) 68 O 3.160714 -0.010475 26.752066 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.234348 6.265836 24.478014 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.230064 3.050142 24.478565 ( 0.0000, 0.0000, 2.8000) 71 O 2.038701 1.562368 24.748743 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:20:03 +0.44 +inf -624.096608 3 1 +0.5010 iter: 2 10:21:00 -0.20 -1.13 -692.466634 4 1 +0.1182 iter: 3 10:21:58 -0.38 -1.05 -697.558009 37 1 +1.4209 iter: 4 10:22:55 -0.58 -1.05 -597.885699 37 1 +4.6024 iter: 5 10:23:52 -0.68 -1.19 -526.391541 35 1 +0.0176 iter: 6 10:24:49 -0.92 -1.41 -520.976515 35 1 +2.8876 iter: 7 10:25:47 -1.31 -1.42 -520.634449 4 1 +1.5079 iter: 8 10:26:44 -1.81 -1.42 -512.000456 3 1 +2.8256 iter: 9 10:27:41 -2.28 -1.53 -511.846216 3 1 +1.8340 iter: 10 10:28:38 -2.12 -1.56 -512.757122 3 1 +4.2905 iter: 11 10:29:36 -1.88 -1.57 -513.932426 4 1 +1.1667 iter: 12 10:30:33 -1.99 -1.60 -511.416263 4 1 +1.6187 iter: 13 10:31:30 -2.00 -1.77 -513.661294 2 1 +2.5327 iter: 14 10:32:28 -2.19 -1.73 -513.290459 3 1 +3.9859 iter: 15 10:33:25 -1.98 -1.83 -513.085864 36 1 +1.5174 iter: 16 10:34:22 -1.86 -1.88 -526.178307 3 1 +0.4713 iter: 17 10:35:20 -2.21 -1.51 -511.768216 3 1 +1.3825 iter: 18 10:36:18 -2.45 -2.12 -510.880603 3 1 +1.8717 iter: 19 10:37:17 -2.36 -2.23 -514.428831 3 1 +2.7113 iter: 20 10:38:15 -2.58 -1.84 -510.783519 3 1 +1.8500 iter: 21 10:39:14 -3.15 -2.27 -510.756664 4 1 +2.0440 iter: 22 10:40:12 -3.02 -2.34 -510.886140 2 1 +2.1656 iter: 23 10:41:10 -3.43 -2.22 -510.594961 3 1 +2.0997 iter: 24 10:42:08 -3.57 -2.49 -510.568119 3 1 +2.1105 iter: 25 10:43:07 -3.49 -2.63 -510.703121 3 1 +2.2188 iter: 26 10:44:05 -3.97 -2.48 -510.565629 3 1 +2.1530 iter: 27 10:45:03 -4.05 -2.76 -510.590790 3 1 +2.1697 iter: 28 10:46:01 -3.95 -2.77 -510.602588 3 1 +2.1717 iter: 29 10:46:59 -3.99 -2.82 -510.582266 3 1 +2.1855 iter: 30 10:47:58 -4.47 -3.00 -510.578330 3 1 +2.1581 iter: 31 10:48:56 -5.02 -3.16 -510.578607 3 1 +2.1809 iter: 32 10:49:55 -4.88 -3.21 -510.593414 2 1 +2.2104 iter: 33 10:50:53 -4.81 -3.13 -510.587243 3 1 +2.2076 iter: 34 10:51:51 -4.82 -3.35 -510.591923 3 1 +2.2175 iter: 35 10:52:50 -4.99 -3.22 -510.596714 2 1 +2.2418 iter: 36 10:53:47 -5.10 -3.46 -510.600057 2 1 +2.2739 iter: 37 10:54:46 -5.16 -3.52 -510.598828 3 1 +2.2839 iter: 38 10:55:44 -5.26 -3.55 -510.601600 3 1 +2.3145 iter: 39 10:56:43 -5.66 -3.65 -510.602384 2 1 +2.3302 iter: 40 10:57:43 -5.85 -3.89 -510.604095 2 1 +2.3491 iter: 41 10:58:41 -6.02 -3.94 -510.605151 2 1 +2.3676 iter: 42 10:59:41 -5.76 -3.93 -510.608895 3 1 +2.4067 iter: 43 11:00:40 -5.61 -4.12 -510.612193 2 1 +2.4489 iter: 44 11:01:40 -5.75 -4.01 -510.612371 2 1 +2.4725 iter: 45 11:02:39 -5.88 -4.05 -510.613534 2 1 +2.4935 iter: 46 11:03:38 -6.12 -4.15 -510.614163 2 1 +2.5106 iter: 47 11:04:37 -6.21 -4.13 -510.615813 2 1 +2.5357 iter: 48 11:05:36 -5.78 -4.26 -510.619589 2 1 +2.5968 iter: 49 11:06:36 -5.71 -4.15 -510.621440 2 1 +2.6351 iter: 50 11:07:36 -5.75 -4.43 -510.623149 2 1 +2.6729 iter: 51 11:08:34 -6.01 -4.30 -510.623159 2 1 +2.6859 iter: 52 11:09:33 -6.22 -4.31 -510.622967 2 1 +2.6825 iter: 53 11:10:32 -6.61 -4.16 -510.623747 2 1 +2.6986 iter: 54 11:11:31 -6.35 -4.38 -510.625633 2 1 +2.7291 iter: 55 11:12:30 -6.01 -4.34 -510.628702 2 1 +2.7756 iter: 56 11:13:29 -5.81 -4.37 -510.630843 2 1 +2.8204 iter: 57 11:14:29 -5.85 -4.35 -510.632206 2 1 +2.8539 iter: 58 11:15:27 -6.00 -4.28 -510.630223 2 1 +2.8413 iter: 59 11:16:27 -6.16 -4.09 -510.633459 2 1 +2.8834 iter: 60 11:17:27 -5.48 -4.16 -510.640162 2 1 +2.9889 iter: 61 11:18:26 -5.38 -4.21 -510.642788 2 1 +3.0460 iter: 62 11:19:25 -5.52 -4.19 -510.640023 2 1 +3.0203 iter: 63 11:20:24 -6.10 -4.14 -510.638752 2 1 +2.9988 iter: 64 11:21:23 -6.70 -4.08 -510.638648 2 1 +2.9941 iter: 65 11:22:23 -7.13 -4.15 -510.639220 2 1 +2.9994 iter: 66 11:23:22 -6.05 -4.17 -510.643056 3 1 +3.0454 iter: 67 11:24:22 -6.08 -3.98 -510.644383 2 1 +3.0870 iter: 68 11:25:20 -6.00 -4.10 -510.646274 2 1 +3.1151 iter: 69 11:26:20 -6.06 -4.16 -510.647636 2 1 +3.1479 iter: 70 11:27:19 -6.17 -4.13 -510.646230 2 1 +3.1431 iter: 71 11:28:18 -6.56 -4.04 -510.647522 2 1 +3.1584 iter: 72 11:29:19 -6.33 -4.06 -510.649656 2 1 +3.1814 iter: 73 11:30:18 -6.31 -4.14 -510.650252 2 1 +3.2015 iter: 74 11:31:18 -6.37 -4.18 -510.651190 2 1 +3.2232 iter: 75 11:32:17 -6.25 -4.01 -510.649295 2 1 +3.2045 iter: 76 11:33:17 -6.64 -4.14 -510.650984 2 1 +3.2220 iter: 77 11:34:17 -5.35 -4.16 -510.660913 2 1 +3.3511 iter: 78 11:35:15 -5.19 -4.35 -510.668634 2 1 +3.4752 iter: 79 11:36:15 -5.21 -4.33 -510.664745 2 1 +3.4493 iter: 80 11:37:13 -5.84 -4.09 -510.667334 2 1 +3.4776 iter: 81 11:38:12 -5.39 -4.09 -510.674959 2 1 +3.5855 iter: 82 11:39:11 -5.49 -4.14 -510.675061 2 1 +3.6011 iter: 83 11:40:10 -5.24 -4.10 -510.683460 2 1 +3.7116 iter: 84 11:41:09 -5.23 -4.14 -510.676595 2 1 +3.6383 iter: 85 11:42:09 -5.32 -3.90 -510.668277 2 1 +3.5441 iter: 86 11:43:07 -4.76 -3.99 -510.689480 2 1 +3.7544 iter: 87 11:44:07 -4.44 -3.62 -510.703248 3 1 +4.0405 iter: 88 11:45:05 -4.55 -3.96 -510.708923 2 1 +4.1011 iter: 89 11:46:04 -4.70 -3.86 -510.698501 2 1 +3.9877 iter: 90 11:47:03 -5.43 -3.80 -510.697655 2 1 +3.9568 iter: 91 11:48:01 -5.01 -3.83 -510.709455 2 1 +4.1043 iter: 92 11:49:01 -5.05 -3.88 -510.718445 2 1 +4.0133 iter: 93 11:49:59 -4.53 -3.11 -510.717606 3 1 +4.2589 iter: 94 11:50:59 -4.57 -3.94 -510.724781 2 1 +4.3958 iter: 95 11:51:57 -4.78 -3.84 -510.725858 2 1 +4.3786 iter: 96 11:52:56 -4.41 -3.64 -510.702683 3 1 +4.1239 iter: 97 11:53:56 -4.70 -3.60 -510.716971 3 1 +4.2231 iter: 98 11:54:55 -5.61 -3.54 -510.715944 3 1 +4.2117 iter: 99 11:55:54 -4.87 -3.80 -510.724065 2 1 +4.3743 iter: 100 11:56:52 -4.92 -3.45 -510.728091 3 1 +4.4361 iter: 101 11:57:51 -4.45 -3.83 -510.731117 3 1 +4.6540 iter: 102 11:58:50 -4.49 -3.77 -510.728674 2 1 +4.5106 iter: 103 11:59:48 -4.96 -3.80 -510.725737 2 1 +4.4386 iter: 104 12:00:47 -4.94 -3.72 -510.725128 3 1 +4.3655 iter: 105 12:01:46 -5.00 -3.73 -510.722640 2 1 +4.3362 iter: 106 12:02:45 -5.23 -3.57 -510.720267 2 1 +4.2874 iter: 107 12:03:44 -4.83 -3.91 -510.707873 3 1 +4.1356 iter: 108 12:04:42 -4.82 -3.82 -510.700981 2 1 +4.0094 iter: 109 12:05:41 -4.96 -4.06 -510.699532 2 1 +3.9551 iter: 110 12:06:39 -4.89 -4.04 -510.709566 2 1 +4.0925 iter: 111 12:07:38 -5.56 -4.00 -510.710320 2 1 +4.1036 iter: 112 12:08:37 -6.02 -4.19 -510.710256 2 1 +4.1032 iter: 113 12:09:36 -6.02 -4.26 -510.707124 2 1 +4.0654 iter: 114 12:10:35 -5.64 -4.25 -510.712174 2 1 +4.1229 iter: 115 12:11:33 -5.47 -4.40 -510.715745 2 1 +4.1762 iter: 116 12:12:32 -5.72 -4.37 -510.716569 2 1 +4.1897 iter: 117 12:13:30 -5.93 -4.34 -510.714494 2 1 +4.1592 iter: 118 12:14:29 -5.92 -4.17 -510.712305 2 1 +4.1398 iter: 119 12:15:28 -6.00 -4.09 -510.711354 2 1 +4.1243 iter: 120 12:16:27 -6.41 -4.12 -510.712594 2 1 +4.1357 iter: 121 12:17:26 -6.14 -4.25 -510.714874 2 1 +4.1593 iter: 122 12:18:25 -6.06 -4.34 -510.716402 2 1 +4.1789 iter: 123 12:19:24 -6.17 -4.36 -510.716843 2 1 +4.1973 iter: 124 12:20:23 -5.37 -4.02 -510.722356 2 1 +4.2683 iter: 125 12:21:22 -5.42 -4.39 -510.724850 2 1 +4.3002 iter: 126 12:22:21 -5.47 -4.44 -510.726824 2 1 +4.3311 iter: 127 12:23:19 -5.86 -4.45 -510.725887 2 1 +4.3207 iter: 128 12:24:18 -6.51 -4.30 -510.725576 2 1 +4.3161 iter: 129 12:25:18 -6.56 -4.29 -510.726680 2 1 +4.3277 iter: 130 12:26:16 -5.76 -4.38 -510.728926 2 1 +4.3698 iter: 131 12:27:16 -5.89 -4.12 -510.729991 2 1 +4.3785 iter: 132 12:28:14 -5.26 -4.40 -510.733238 2 1 +4.4405 iter: 133 12:29:14 -5.55 -4.43 -510.732953 2 1 +4.4245 iter: 134 12:30:11 -6.23 -4.44 -510.732825 2 1 +4.4252 iter: 135 12:31:11 -6.35 -4.37 -510.732082 2 1 +4.4007 iter: 136 12:32:11 -6.51 -4.48 -510.732122 1 1 +4.3894 iter: 137 12:33:09 -6.22 -4.60 -510.733147 2 1 +4.4018 iter: 138 12:34:08 -6.28 -4.88 -510.733512 2 1 +4.4031 iter: 139 12:35:06 -6.66 -4.82 -510.733724 2 1 +4.4050 iter: 140 12:36:04 -6.81 -4.80 -510.733605 2 1 +4.3945 iter: 141 12:37:03 -6.86 -4.94 -510.733477 2 1 +4.3827 iter: 142 12:38:00 -7.02 -4.88 -510.733229 2 1 +4.3753 iter: 143 12:38:59 -7.24 -5.02 -510.733210 2 1 +4.3714 iter: 144 12:39:58 -7.57 -4.94 -510.733275 2 1 +4.3725 Converged after 144 iterations. Dipole moment: (-64.461861, -44.135824, -0.190928) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.387769) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000877) 1 O ( 0.000000, 0.000000, 0.026018) 2 O ( 0.000000, 0.000000, -0.004802) 3 O ( 0.000000, 0.000000, -0.005018) 4 O ( 0.000000, 0.000000, -0.021009) 5 O ( 0.000000, 0.000000, -0.001055) 6 O ( 0.000000, 0.000000, -0.000043) 7 O ( 0.000000, 0.000000, -0.000170) 8 O ( 0.000000, 0.000000, 0.010096) 9 O ( 0.000000, 0.000000, -0.013197) 10 O ( 0.000000, 0.000000, -0.000570) 11 O ( 0.000000, 0.000000, -0.004197) 12 O ( 0.000000, 0.000000, 0.139300) 13 O ( 0.000000, 0.000000, 0.089163) 14 O ( 0.000000, 0.000000, 0.001734) 15 O ( 0.000000, 0.000000, 0.024601) 16 O ( 0.000000, 0.000000, -0.005894) 17 O ( 0.000000, 0.000000, -0.005933) 18 O ( 0.000000, 0.000000, -0.004653) 19 O ( 0.000000, 0.000000, -0.000925) 20 O ( 0.000000, 0.000000, -0.000135) 21 O ( 0.000000, 0.000000, -0.000128) 22 O ( 0.000000, 0.000000, -0.012126) 23 O ( 0.000000, 0.000000, 0.046147) 24 O ( 0.000000, 0.000000, -0.002970) 25 O ( 0.000000, 0.000000, 0.000063) 26 O ( 0.000000, 0.000000, -0.031762) 27 O ( 0.000000, 0.000000, 0.015160) 28 O ( 0.000000, 0.000000, 0.001702) 29 O ( 0.000000, 0.000000, 0.024615) 30 O ( 0.000000, 0.000000, -0.004801) 31 O ( 0.000000, 0.000000, -0.005025) 32 O ( 0.000000, 0.000000, -0.004756) 33 O ( 0.000000, 0.000000, -0.000939) 34 O ( 0.000000, 0.000000, -0.000075) 35 O ( 0.000000, 0.000000, -0.000206) 36 O ( 0.000000, 0.000000, -0.012468) 37 O ( 0.000000, 0.000000, 0.046864) 38 O ( 0.000000, 0.000000, -0.000478) 39 O ( 0.000000, 0.000000, -0.004126) 40 O ( 0.000000, 0.000000, -0.031484) 41 O ( 0.000000, 0.000000, 0.090002) 42 O ( 0.000000, 0.000000, 0.053564) 43 O ( 0.000000, 0.000000, 0.126194) 44 O ( 0.000000, 0.000000, 0.132950) 45 O ( 0.000000, 0.000000, 0.132946) 46 Ru ( 0.000000, 0.000000, -0.063101) 47 Ru ( 0.000000, 0.000000, 0.511040) 48 Ru ( 0.000000, 0.000000, -0.039467) 49 Ru ( 0.000000, 0.000000, 0.029270) 50 Ru ( 0.000000, 0.000000, -0.063800) 51 Ru ( 0.000000, 0.000000, -0.114080) 52 Ru ( 0.000000, 0.000000, -0.040020) 53 Ru ( 0.000000, 0.000000, 0.490115) 54 Ru ( 0.000000, 0.000000, -0.093153) 55 Ru ( 0.000000, 0.000000, 0.569906) 56 Ru ( 0.000000, 0.000000, -0.050054) 57 Ru ( 0.000000, 0.000000, 0.007541) 58 Ru ( 0.000000, 0.000000, 0.039738) 59 Ru ( 0.000000, 0.000000, -0.118819) 60 Ru ( 0.000000, 0.000000, -0.737288) 61 Ru ( 0.000000, 0.000000, -0.093221) 62 Ru ( 0.000000, 0.000000, 0.511114) 63 Ru ( 0.000000, 0.000000, -0.049720) 64 Ru ( 0.000000, 0.000000, 0.028601) 65 Ru ( 0.000000, 0.000000, 0.042805) 66 Ru ( 0.000000, 0.000000, -0.112628) 67 Ru ( 0.000000, 0.000000, 0.493726) 68 O ( 0.000000, 0.000000, -0.037215) 69 Ni ( 0.000000, 0.000000, 1.031147) 70 Ni ( 0.000000, 0.000000, 1.028047) 71 O ( 0.000000, 0.000000, 0.053507) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +397.760777 Potential: -549.265932 External: +0.000000 XC: -381.234336 Entropy (-ST): -1.600235 Local: +22.806334 -------------------------- Free energy: -511.533392 Extrapolated: -510.733275 Dipole-layer corrected work functions: 5.649489, 6.228748 eV Spin contamination: 2.092026 electrons Fermi level: -5.93912 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.16395 0.30150 -5.87379 0.11409 0 335 -6.10762 0.28119 -5.84793 0.09554 0 336 -6.03698 0.24228 -5.83326 0.08586 0 337 -5.97079 0.19284 -5.81151 0.07274 1 334 -6.11331 0.28364 -5.92747 0.15697 1 335 -6.07780 0.26669 -5.84151 0.09122 1 336 -6.03663 0.24205 -5.81493 0.07470 1 337 -5.98208 0.20193 -5.73123 0.03705 No gap Forces in eV/Ang: 0 O 0.00323 -0.00528 -0.31814 1 O 0.00330 0.00224 0.44831 2 O -0.46718 -0.00238 -0.66814 3 O 0.46494 -0.00147 -0.66793 4 O 0.01172 0.00325 -0.06198 5 O -0.02512 -0.03081 0.44173 6 O -0.01911 -0.00633 -0.06782 7 O 0.02113 0.00687 -0.06080 8 O -0.03172 0.00574 0.00073 9 O 0.01669 -0.01039 0.06304 10 O 0.00548 0.00230 -0.01122 11 O -0.01283 0.01607 -0.02481 12 O -0.12620 -0.00682 0.03353 13 O -0.08279 0.06194 -0.05212 14 O 0.00395 0.00420 -0.32854 15 O 0.00101 0.00688 0.41410 16 O -0.47783 -0.00001 -0.67024 17 O 0.47736 -0.00001 -0.66587 18 O 0.00250 0.03765 0.03655 19 O -0.00262 -0.09755 0.36293 20 O -0.06414 -0.00582 -0.04153 21 O 0.06184 -0.00660 -0.03174 22 O 0.00363 0.03640 0.06179 23 O 0.06092 -0.01857 -0.13181 24 O 0.00368 -0.00569 -0.00083 25 O -0.00119 -0.00206 -0.00291 26 O 0.01302 0.02586 0.11200 27 O 0.33056 -0.00850 0.19047 28 O 0.00413 -0.01394 -0.32921 29 O 0.00140 -0.00266 0.41337 30 O -0.46725 0.00208 -0.66820 31 O 0.46490 0.00112 -0.66807 32 O 0.00825 -0.04935 0.04171 33 O -0.00661 0.03767 0.35170 34 O -0.02006 -0.00281 -0.06560 35 O 0.02190 -0.01550 -0.05865 36 O -0.00565 0.00238 0.05517 37 O 0.05978 0.01104 -0.14180 38 O 0.00596 -0.00097 -0.01268 39 O -0.00295 -0.01475 -0.01543 40 O 0.02338 -0.05717 0.09398 41 O -0.09301 -0.03075 -0.05198 42 O -0.13537 0.08576 0.00648 43 O 0.00083 0.00147 1.53363 44 O 0.00030 0.00972 1.50952 45 O 0.00039 -0.00759 1.50955 46 Ru 0.00157 -0.00017 1.63198 47 Ru 0.00077 0.01459 -2.45550 48 Ru -0.00926 -0.01006 0.21350 49 Ru -0.01986 0.04943 -0.32794 50 Ru 0.00586 -0.00449 -0.01025 51 Ru -0.01199 -0.09355 -0.09285 52 Ru -0.04628 -0.00055 0.09230 53 Ru 0.27069 -0.16523 0.00199 54 Ru 0.00039 0.00350 1.64402 55 Ru -0.00156 -0.00021 -2.45552 56 Ru 0.00840 -0.07992 0.29168 57 Ru -0.02827 0.00611 -0.31363 58 Ru -0.01963 -0.02034 -0.04767 59 Ru -0.08888 0.00663 -0.11794 60 Ru -0.01347 -0.00894 -0.03058 61 Ru 0.00046 -0.00350 1.64433 62 Ru 0.00065 -0.01551 -2.45656 63 Ru 0.00718 0.05155 0.28094 64 Ru -0.01937 -0.03170 -0.33018 65 Ru -0.01390 0.01241 -0.04780 66 Ru -0.00831 0.08959 -0.07838 67 Ru 0.25881 0.18221 0.00351 68 O -0.01172 -0.00873 -0.01941 69 Ni -0.08763 0.25261 0.07330 70 Ni -0.06666 -0.27023 0.07483 71 O -0.13306 -0.09984 -0.01331 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O Ni Ou O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru 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 3.198522 -0.005422 20.160320 ( 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 0.040911 -0.009866 23.381834 ( 0.0000, 0.0000, 0.0000) 9 O 3.216808 -0.009089 22.740077 ( 0.0000, 0.0000, 0.0000) 10 O 1.241292 1.545683 21.427424 ( 0.0000, 0.0000, 0.0000) 11 O 5.155113 1.540290 21.429724 ( 0.0000, 0.0000, 0.0000) 12 O 0.165630 -0.009300 25.806881 ( 0.0000, 0.0000, 0.0000) 13 O 4.485671 1.493329 24.813181 ( 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 3.199315 3.090348 20.164312 ( 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 -0.038485 3.124098 23.396298 ( 0.0000, 0.0000, 0.0000) 23 O 3.163530 3.097866 22.603020 ( 0.0000, 0.0000, 0.0000) 24 O 1.238390 4.653988 21.403764 ( 0.0000, 0.0000, 0.0000) 25 O 5.155530 4.653753 21.411885 ( 0.0000, 0.0000, 0.0000) 26 O 0.119856 3.165263 25.788680 ( 0.0000, 0.0000, 0.0000) 27 O 4.162397 4.655949 24.805915 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198834 6.221285 20.162930 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.033331 6.176256 23.394478 ( 0.0000, 0.0000, 0.0000) 37 O 3.164081 6.211834 22.602888 ( 0.0000, 0.0000, 0.0000) 38 O 1.241034 7.759515 21.426901 ( 0.0000, 0.0000, 0.0000) 39 O 5.154444 7.765499 21.427613 ( 0.0000, 0.0000, 0.0000) 40 O 0.121052 6.149714 25.789635 ( 0.0000, 0.0000, 0.0000) 41 O 4.488170 7.816199 24.813988 ( 0.0000, 0.0000, 0.0000) 42 O 2.038313 7.753880 24.744524 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003990 -0.008578 21.420872 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198426 1.507821 21.462418 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.243791 -0.006499 25.066817 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.037699 1.538597 24.688403 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002563 3.102222 21.421716 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198623 4.655158 21.408128 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.305217 4.656412 24.763581 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002598 6.206365 21.420480 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197718 7.801438 21.460973 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.039278 7.771145 24.687636 ( 0.0000, 0.0000, 0.0000) 68 O 3.160546 -0.010599 26.751789 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.233096 6.269444 24.479061 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.229112 3.046282 24.479634 ( 0.0000, 0.0000, 2.8000) 71 O 2.036800 1.560942 24.748553 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:42:12 -3.17 +inf -510.749174 3 1 +4.3700 iter: 2 12:43:11 -3.79 -3.34 -510.843627 3 1 +4.4273 iter: 3 12:44:10 -4.04 -2.56 -510.746523 3 1 +4.3785 iter: 4 12:45:07 -4.59 -3.31 -510.744459 3 1 +4.3996 iter: 5 12:46:06 -4.94 -3.49 -510.742496 3 1 +4.3754 iter: 6 12:47:04 -5.26 -3.44 -510.742876 3 1 +4.3836 iter: 7 12:48:02 -5.68 -3.92 -510.742939 2 1 +4.3788 iter: 8 12:49:01 -6.01 -4.01 -510.742828 2 1 +4.3773 iter: 9 12:49:59 -5.73 -4.05 -510.744327 2 1 +4.3654 iter: 10 12:50:57 -6.04 -3.75 -510.743268 2 1 +4.3764 iter: 11 12:51:55 -6.12 -4.02 -510.742719 3 1 +4.3689 iter: 12 12:52:53 -6.25 -4.02 -510.743620 2 1 +4.3675 iter: 13 12:53:52 -6.71 -4.22 -510.743502 2 1 +4.3652 iter: 14 12:54:50 -6.93 -4.41 -510.743426 2 1 +4.3643 iter: 15 12:55:49 -7.28 -4.61 -510.743502 2 1 +4.3632 iter: 16 12:56:47 -7.35 -4.67 -510.743578 2 1 +4.3627 iter: 17 12:57:46 -7.47 -4.63 -510.743532 2 1 +4.3600 Converged after 17 iterations. Dipole moment: (-64.728449, -44.107001, -0.190416) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.365466) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001569) 1 O ( 0.000000, 0.000000, 0.026232) 2 O ( 0.000000, 0.000000, -0.007191) 3 O ( 0.000000, 0.000000, -0.007445) 4 O ( 0.000000, 0.000000, -0.021098) 5 O ( 0.000000, 0.000000, -0.000436) 6 O ( 0.000000, 0.000000, -0.000326) 7 O ( 0.000000, 0.000000, -0.000419) 8 O ( 0.000000, 0.000000, 0.009874) 9 O ( 0.000000, 0.000000, -0.013035) 10 O ( 0.000000, 0.000000, -0.000695) 11 O ( 0.000000, 0.000000, -0.004313) 12 O ( 0.000000, 0.000000, 0.140296) 13 O ( 0.000000, 0.000000, 0.090468) 14 O ( 0.000000, 0.000000, 0.000911) 15 O ( 0.000000, 0.000000, 0.024400) 16 O ( 0.000000, 0.000000, -0.008217) 17 O ( 0.000000, 0.000000, -0.008273) 18 O ( 0.000000, 0.000000, -0.004523) 19 O ( 0.000000, 0.000000, -0.000377) 20 O ( 0.000000, 0.000000, -0.000349) 21 O ( 0.000000, 0.000000, -0.000340) 22 O ( 0.000000, 0.000000, -0.012012) 23 O ( 0.000000, 0.000000, 0.047056) 24 O ( 0.000000, 0.000000, -0.003114) 25 O ( 0.000000, 0.000000, 0.000124) 26 O ( 0.000000, 0.000000, -0.031730) 27 O ( 0.000000, 0.000000, 0.014781) 28 O ( 0.000000, 0.000000, 0.000880) 29 O ( 0.000000, 0.000000, 0.024424) 30 O ( 0.000000, 0.000000, -0.007192) 31 O ( 0.000000, 0.000000, -0.007454) 32 O ( 0.000000, 0.000000, -0.004634) 33 O ( 0.000000, 0.000000, -0.000389) 34 O ( 0.000000, 0.000000, -0.000359) 35 O ( 0.000000, 0.000000, -0.000458) 36 O ( 0.000000, 0.000000, -0.012327) 37 O ( 0.000000, 0.000000, 0.047717) 38 O ( 0.000000, 0.000000, -0.000607) 39 O ( 0.000000, 0.000000, -0.004243) 40 O ( 0.000000, 0.000000, -0.031405) 41 O ( 0.000000, 0.000000, 0.091312) 42 O ( 0.000000, 0.000000, 0.054372) 43 O ( 0.000000, 0.000000, 0.132658) 44 O ( 0.000000, 0.000000, 0.136902) 45 O ( 0.000000, 0.000000, 0.136963) 46 Ru ( 0.000000, 0.000000, -0.099242) 47 Ru ( 0.000000, 0.000000, 0.537964) 48 Ru ( 0.000000, 0.000000, -0.049088) 49 Ru ( 0.000000, 0.000000, 0.035527) 50 Ru ( 0.000000, 0.000000, -0.069962) 51 Ru ( 0.000000, 0.000000, -0.110823) 52 Ru ( 0.000000, 0.000000, -0.040310) 53 Ru ( 0.000000, 0.000000, 0.490171) 54 Ru ( 0.000000, 0.000000, -0.124006) 55 Ru ( 0.000000, 0.000000, 0.572157) 56 Ru ( 0.000000, 0.000000, -0.058198) 57 Ru ( 0.000000, 0.000000, 0.012355) 58 Ru ( 0.000000, 0.000000, 0.038614) 59 Ru ( 0.000000, 0.000000, -0.114334) 60 Ru ( 0.000000, 0.000000, -0.732601) 61 Ru ( 0.000000, 0.000000, -0.124227) 62 Ru ( 0.000000, 0.000000, 0.538645) 63 Ru ( 0.000000, 0.000000, -0.057879) 64 Ru ( 0.000000, 0.000000, 0.034879) 65 Ru ( 0.000000, 0.000000, 0.041486) 66 Ru ( 0.000000, 0.000000, -0.109391) 67 Ru ( 0.000000, 0.000000, 0.495275) 68 O ( 0.000000, 0.000000, -0.038337) 69 Ni ( 0.000000, 0.000000, 1.038312) 70 Ni ( 0.000000, 0.000000, 1.035313) 71 O ( 0.000000, 0.000000, 0.054274) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +398.040071 Potential: -549.485035 External: +0.000000 XC: -381.307361 Entropy (-ST): -1.599787 Local: +22.808686 -------------------------- Free energy: -511.543426 Extrapolated: -510.743532 Dipole-layer corrected work functions: 5.648812, 6.226517 eV Spin contamination: 2.219176 electrons Fermi level: -5.93766 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.16415 0.30197 -5.87738 0.11790 0 335 -6.10500 0.28068 -5.84476 0.09437 0 336 -6.03640 0.24285 -5.83092 0.08530 0 337 -5.97203 0.19502 -5.80763 0.07137 1 334 -6.10978 0.28276 -5.92955 0.15991 1 335 -6.07360 0.26522 -5.84068 0.09163 1 336 -6.03290 0.24053 -5.81052 0.07300 1 337 -5.98034 0.20170 -5.72966 0.03702 No gap Forces in eV/Ang: 0 O 0.00296 -0.00528 -0.31735 1 O 0.00290 0.00231 0.45156 2 O -0.46879 -0.00282 -0.66764 3 O 0.46667 -0.00175 -0.66735 4 O 0.00893 0.00224 -0.06903 5 O -0.02379 -0.03084 0.44354 6 O -0.01935 -0.00478 -0.06630 7 O 0.02101 0.00796 -0.05921 8 O -0.01763 0.00531 -0.01131 9 O 0.01166 -0.00855 0.05432 10 O 0.00440 0.00039 -0.01359 11 O -0.01150 0.00828 -0.02937 12 O -0.11334 -0.00459 0.07265 13 O -0.04701 0.03407 -0.04574 14 O 0.00379 0.00390 -0.32728 15 O 0.00082 0.00750 0.41092 16 O -0.47538 -0.00002 -0.66964 17 O 0.47498 -0.00002 -0.66526 18 O -0.00045 0.02556 0.01003 19 O -0.00228 -0.09802 0.35903 20 O -0.06531 -0.00593 -0.04100 21 O 0.06321 -0.00659 -0.03089 22 O 0.01312 0.02331 0.05362 23 O 0.05211 -0.02526 -0.09700 24 O -0.01092 -0.00504 -0.00695 25 O -0.00062 -0.00193 -0.01040 26 O 0.02079 0.01665 0.08246 27 O 0.20376 -0.00521 0.13980 28 O 0.00396 -0.01387 -0.32794 29 O 0.00115 -0.00324 0.41056 30 O -0.46890 0.00252 -0.66771 31 O 0.46667 0.00140 -0.66749 32 O 0.00473 -0.03133 0.01131 33 O -0.00590 0.03751 0.34789 34 O -0.02031 -0.00432 -0.06382 35 O 0.02183 -0.01665 -0.05674 36 O 0.00367 0.00495 0.04758 37 O 0.04984 0.02092 -0.09930 38 O 0.00619 -0.00048 -0.01518 39 O -0.00336 -0.01000 -0.02051 40 O 0.02914 -0.04890 0.06849 41 O -0.05944 -0.01132 -0.04564 42 O -0.11385 0.09497 0.00794 43 O 0.00055 0.00137 1.53123 44 O 0.00043 0.00564 1.51072 45 O 0.00052 -0.00337 1.51067 46 Ru 0.00161 -0.00014 1.63331 47 Ru 0.00090 0.01598 -2.45955 48 Ru -0.00834 -0.01029 0.20139 49 Ru -0.01927 0.04950 -0.32828 50 Ru -0.00428 -0.00192 -0.01043 51 Ru -0.00729 -0.06888 -0.06529 52 Ru -0.00083 0.00063 0.01552 53 Ru 0.15338 -0.06978 0.00472 54 Ru 0.00028 0.00422 1.64413 55 Ru -0.00174 -0.00029 -2.44996 56 Ru 0.00942 -0.08189 0.29284 57 Ru -0.02774 0.00625 -0.31325 58 Ru -0.02024 -0.01137 -0.02265 59 Ru -0.05912 0.00104 -0.07466 60 Ru 0.00816 -0.00641 -0.01001 61 Ru 0.00035 -0.00427 1.64439 62 Ru 0.00079 -0.01685 -2.46088 63 Ru 0.00835 0.05315 0.28268 64 Ru -0.01886 -0.03173 -0.33059 65 Ru -0.01590 0.00613 -0.02252 66 Ru -0.00307 0.06481 -0.05662 67 Ru 0.14430 0.08092 0.00823 68 O -0.01857 -0.00802 0.04346 69 Ni -0.04174 0.18290 0.04630 70 Ni -0.02347 -0.19976 0.04854 71 O -0.10602 -0.11150 -0.01161 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru 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 3.198946 -0.005315 20.157165 ( 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 0.040040 -0.009619 23.381363 ( 0.0000, 0.0000, 0.0000) 9 O 3.217367 -0.009491 22.742619 ( 0.0000, 0.0000, 0.0000) 10 O 1.241499 1.545709 21.426806 ( 0.0000, 0.0000, 0.0000) 11 O 5.154577 1.540704 21.428388 ( 0.0000, 0.0000, 0.0000) 12 O 0.160348 -0.009521 25.810071 ( 0.0000, 0.0000, 0.0000) 13 O 4.483354 1.495015 24.811045 ( 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 3.199306 3.091577 20.164884 ( 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 -0.037919 3.125228 23.398805 ( 0.0000, 0.0000, 0.0000) 23 O 3.165971 3.096728 22.598402 ( 0.0000, 0.0000, 0.0000) 24 O 1.237947 4.653753 21.403469 ( 0.0000, 0.0000, 0.0000) 25 O 5.155499 4.653663 21.411436 ( 0.0000, 0.0000, 0.0000) 26 O 0.120783 3.166069 25.792606 ( 0.0000, 0.0000, 0.0000) 27 O 4.172320 4.655695 24.812574 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199067 6.219765 20.163577 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.033200 6.176473 23.396704 ( 0.0000, 0.0000, 0.0000) 37 O 3.166421 6.212758 22.598131 ( 0.0000, 0.0000, 0.0000) 38 O 1.241318 7.759491 21.426211 ( 0.0000, 0.0000, 0.0000) 39 O 5.154291 7.765018 21.426688 ( 0.0000, 0.0000, 0.0000) 40 O 0.122373 6.147424 25.792900 ( 0.0000, 0.0000, 0.0000) 41 O 4.485289 7.815597 24.811857 ( 0.0000, 0.0000, 0.0000) 42 O 2.032973 7.758223 24.744884 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003835 -0.008677 21.420392 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198070 1.504541 21.459292 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.243565 -0.006475 25.067850 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.045259 1.534983 24.688610 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001631 3.101661 21.420568 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195773 4.655229 21.404505 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.304930 4.656106 24.763035 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001873 6.206673 21.419336 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197555 7.804530 21.458271 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.046408 7.775297 24.687996 ( 0.0000, 0.0000, 0.0000) 68 O 3.159718 -0.010972 26.753534 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.230980 6.278170 24.481309 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.227851 3.036775 24.481982 ( 0.0000, 0.0000, 2.8000) 71 O 2.031797 1.555846 24.748011 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:00:02 -2.52 +inf -510.764523 2 1 +4.3602 iter: 2 13:01:00 -3.36 -3.21 -510.773946 3 1 +4.4536 iter: 3 13:01:58 -3.82 -2.87 -510.797447 2 1 +4.3822 iter: 4 13:02:58 -4.02 -2.83 -510.762597 3 1 +4.3679 iter: 5 13:03:55 -4.39 -2.99 -510.756984 3 1 +4.4348 iter: 6 13:04:58 -4.52 -3.21 -510.756989 3 1 +4.4200 iter: 7 13:05:56 -5.14 -3.45 -510.754259 3 1 +4.4102 iter: 8 13:06:55 -5.19 -3.67 -510.753872 2 1 +4.4188 iter: 9 13:07:53 -5.09 -3.75 -510.755932 2 1 +4.4089 iter: 10 13:08:51 -5.28 -3.59 -510.753900 2 1 +4.4081 iter: 11 13:09:49 -5.85 -4.05 -510.754186 3 1 +4.4196 iter: 12 13:10:47 -6.15 -3.91 -510.754541 2 1 +4.4141 iter: 13 13:11:46 -6.55 -4.16 -510.754311 2 1 +4.4133 iter: 14 13:12:44 -6.77 -4.29 -510.754486 2 1 +4.4154 iter: 15 13:13:42 -6.92 -4.30 -510.755018 2 1 +4.4140 iter: 16 13:14:41 -6.92 -4.16 -510.754463 2 1 +4.4142 iter: 17 13:15:39 -6.64 -4.25 -510.754905 2 1 +4.4173 iter: 18 13:16:37 -6.75 -4.37 -510.755043 2 1 +4.4135 iter: 19 13:17:36 -6.84 -4.57 -510.755166 2 1 +4.4138 iter: 20 13:18:34 -7.17 -4.84 -510.755243 2 1 +4.4135 iter: 21 13:19:32 -7.36 -4.88 -510.755415 2 1 +4.4126 iter: 22 13:20:30 -7.74 -4.74 -510.755236 2 1 +4.4118 Converged after 22 iterations. Dipole moment: (-65.269858, -44.040635, -0.192943) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.408795) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002293) 1 O ( 0.000000, 0.000000, 0.026451) 2 O ( 0.000000, 0.000000, -0.009238) 3 O ( 0.000000, 0.000000, -0.009527) 4 O ( 0.000000, 0.000000, -0.021859) 5 O ( 0.000000, 0.000000, 0.000213) 6 O ( 0.000000, 0.000000, -0.000513) 7 O ( 0.000000, 0.000000, -0.000563) 8 O ( 0.000000, 0.000000, 0.009903) 9 O ( 0.000000, 0.000000, -0.013393) 10 O ( 0.000000, 0.000000, -0.000800) 11 O ( 0.000000, 0.000000, -0.004311) 12 O ( 0.000000, 0.000000, 0.141665) 13 O ( 0.000000, 0.000000, 0.094258) 14 O ( 0.000000, 0.000000, 0.000243) 15 O ( 0.000000, 0.000000, 0.024315) 16 O ( 0.000000, 0.000000, -0.010061) 17 O ( 0.000000, 0.000000, -0.010130) 18 O ( 0.000000, 0.000000, -0.004237) 19 O ( 0.000000, 0.000000, 0.000085) 20 O ( 0.000000, 0.000000, -0.000457) 21 O ( 0.000000, 0.000000, -0.000495) 22 O ( 0.000000, 0.000000, -0.011452) 23 O ( 0.000000, 0.000000, 0.049215) 24 O ( 0.000000, 0.000000, -0.003492) 25 O ( 0.000000, 0.000000, 0.000420) 26 O ( 0.000000, 0.000000, -0.031893) 27 O ( 0.000000, 0.000000, 0.013452) 28 O ( 0.000000, 0.000000, 0.000211) 29 O ( 0.000000, 0.000000, 0.024345) 30 O ( 0.000000, 0.000000, -0.009242) 31 O ( 0.000000, 0.000000, -0.009537) 32 O ( 0.000000, 0.000000, -0.004350) 33 O ( 0.000000, 0.000000, 0.000081) 34 O ( 0.000000, 0.000000, -0.000547) 35 O ( 0.000000, 0.000000, -0.000608) 36 O ( 0.000000, 0.000000, -0.011750) 37 O ( 0.000000, 0.000000, 0.049741) 38 O ( 0.000000, 0.000000, -0.000744) 39 O ( 0.000000, 0.000000, -0.004251) 40 O ( 0.000000, 0.000000, -0.031691) 41 O ( 0.000000, 0.000000, 0.094967) 42 O ( 0.000000, 0.000000, 0.056552) 43 O ( 0.000000, 0.000000, 0.135844) 44 O ( 0.000000, 0.000000, 0.138473) 45 O ( 0.000000, 0.000000, 0.138571) 46 Ru ( 0.000000, 0.000000, -0.133802) 47 Ru ( 0.000000, 0.000000, 0.555811) 48 Ru ( 0.000000, 0.000000, -0.054821) 49 Ru ( 0.000000, 0.000000, 0.041038) 50 Ru ( 0.000000, 0.000000, -0.074225) 51 Ru ( 0.000000, 0.000000, -0.113581) 52 Ru ( 0.000000, 0.000000, -0.039129) 53 Ru ( 0.000000, 0.000000, 0.496485) 54 Ru ( 0.000000, 0.000000, -0.149428) 55 Ru ( 0.000000, 0.000000, 0.573819) 56 Ru ( 0.000000, 0.000000, -0.063876) 57 Ru ( 0.000000, 0.000000, 0.016102) 58 Ru ( 0.000000, 0.000000, 0.038108) 59 Ru ( 0.000000, 0.000000, -0.104907) 60 Ru ( 0.000000, 0.000000, -0.738414) 61 Ru ( 0.000000, 0.000000, -0.149808) 62 Ru ( 0.000000, 0.000000, 0.556845) 63 Ru ( 0.000000, 0.000000, -0.063571) 64 Ru ( 0.000000, 0.000000, 0.040482) 65 Ru ( 0.000000, 0.000000, 0.040289) 66 Ru ( 0.000000, 0.000000, -0.112241) 67 Ru ( 0.000000, 0.000000, 0.503167) 68 O ( 0.000000, 0.000000, -0.039210) 69 Ni ( 0.000000, 0.000000, 1.073048) 70 Ni ( 0.000000, 0.000000, 1.070413) 71 O ( 0.000000, 0.000000, 0.056347) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +398.468457 Potential: -549.787900 External: +0.000000 XC: -381.438272 Entropy (-ST): -1.600575 Local: +22.802766 -------------------------- Free energy: -511.555523 Extrapolated: -510.755236 Dipole-layer corrected work functions: 5.648707, 6.234078 eV Spin contamination: 2.349342 electrons Fermi level: -5.94139 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.17203 0.30314 -5.88582 0.12151 0 335 -6.10782 0.28027 -5.84489 0.09196 0 336 -6.04409 0.24544 -5.83374 0.08472 0 337 -5.98302 0.20087 -5.80998 0.07060 1 334 -6.11146 0.28187 -5.93654 0.16262 1 335 -6.07277 0.26271 -5.84522 0.09217 1 336 -6.03480 0.23930 -5.81225 0.07187 1 337 -5.98883 0.20547 -5.73189 0.03653 No gap Forces in eV/Ang: 0 O 0.00244 -0.00523 -0.31697 1 O 0.00217 0.00247 0.45337 2 O -0.46846 -0.00330 -0.66796 3 O 0.46660 -0.00202 -0.66747 4 O 0.00077 -0.00219 -0.05785 5 O -0.02225 -0.03086 0.44392 6 O -0.01783 -0.00139 -0.06635 7 O 0.01865 0.01001 -0.05998 8 O 0.00709 0.00381 -0.01749 9 O 0.00300 -0.00451 0.03505 10 O -0.00138 -0.00078 -0.01875 11 O -0.01191 -0.00400 -0.03439 12 O -0.09092 -0.00645 0.10483 13 O 0.01119 0.00361 -0.03659 14 O 0.00359 0.00389 -0.32776 15 O 0.00033 0.00960 0.40654 16 O -0.47357 -0.00007 -0.66972 17 O 0.47322 -0.00007 -0.66535 18 O -0.00587 -0.00022 -0.02548 19 O -0.00332 -0.09889 0.35069 20 O -0.06739 -0.00613 -0.04127 21 O 0.06539 -0.00659 -0.03076 22 O 0.03060 0.00290 0.02466 23 O 0.02302 -0.04795 -0.02585 24 O -0.02881 -0.00211 -0.01539 25 O -0.00414 -0.00074 -0.01772 26 O 0.03154 -0.00008 0.02607 27 O 0.04179 -0.01687 0.08153 28 O 0.00369 -0.01434 -0.32829 29 O 0.00049 -0.00528 0.40662 30 O -0.46856 0.00302 -0.66802 31 O 0.46659 0.00169 -0.66761 32 O -0.00245 0.00470 -0.02664 33 O -0.00607 0.03680 0.33975 34 O -0.01860 -0.00759 -0.06392 35 O 0.01934 -0.01877 -0.05747 36 O 0.02179 -0.00047 0.02174 37 O 0.01784 0.04572 -0.02029 38 O 0.00123 -0.00114 -0.01957 39 O -0.00620 -0.00209 -0.02573 40 O 0.03847 -0.03875 0.02646 41 O -0.00022 0.00477 -0.03694 42 O -0.02666 0.08134 -0.00799 43 O 0.00022 0.00138 1.52947 44 O 0.00045 0.00342 1.51117 45 O 0.00054 -0.00108 1.51108 46 Ru 0.00155 -0.00002 1.63059 47 Ru 0.00092 0.01747 -2.46293 48 Ru -0.00584 -0.01014 0.16337 49 Ru -0.01764 0.04952 -0.33149 50 Ru -0.01227 -0.00006 -0.01456 51 Ru -0.00034 -0.00852 -0.01487 52 Ru 0.02093 -0.00206 0.03202 53 Ru -0.01854 0.03086 0.02872 54 Ru 0.00007 0.00475 1.64155 55 Ru -0.00199 -0.00049 -2.44401 56 Ru 0.01184 -0.08216 0.28665 57 Ru -0.02638 0.00661 -0.31329 58 Ru -0.02011 0.00008 0.01060 59 Ru -0.00649 -0.00342 -0.01689 60 Ru 0.00562 -0.00504 0.03951 61 Ru 0.00012 -0.00493 1.64169 62 Ru 0.00085 -0.01820 -2.46447 63 Ru 0.01141 0.05221 0.27665 64 Ru -0.01741 -0.03157 -0.33413 65 Ru -0.01897 0.00016 0.01290 66 Ru 0.00447 0.00275 -0.01319 67 Ru -0.02354 -0.03335 0.02995 68 O -0.01615 -0.00185 0.00667 69 Ni 0.04478 0.07158 0.00207 70 Ni 0.05974 -0.08313 0.00351 71 O -0.01010 -0.11144 -0.01382 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru 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 3.199133 -0.005316 20.154778 ( 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 0.039810 -0.009445 23.380854 ( 0.0000, 0.0000, 0.0000) 9 O 3.217658 -0.009744 22.744344 ( 0.0000, 0.0000, 0.0000) 10 O 1.241554 1.545708 21.426190 ( 0.0000, 0.0000, 0.0000) 11 O 5.154122 1.540803 21.427178 ( 0.0000, 0.0000, 0.0000) 12 O 0.156407 -0.009745 25.813348 ( 0.0000, 0.0000, 0.0000) 13 O 4.482593 1.495816 24.809452 ( 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 3.199190 3.092079 20.164654 ( 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 -0.037098 3.125759 23.400302 ( 0.0000, 0.0000, 0.0000) 23 O 3.167409 3.095323 22.595993 ( 0.0000, 0.0000, 0.0000) 24 O 1.237223 4.653617 21.403056 ( 0.0000, 0.0000, 0.0000) 25 O 5.155401 4.653613 21.410919 ( 0.0000, 0.0000, 0.0000) 26 O 0.121767 3.166403 25.794737 ( 0.0000, 0.0000, 0.0000) 27 O 4.177353 4.655242 24.816955 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199116 6.219226 20.163363 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.032728 6.176541 23.398031 ( 0.0000, 0.0000, 0.0000) 37 O 3.167718 6.214027 22.595763 ( 0.0000, 0.0000, 0.0000) 38 O 1.241453 7.759457 21.425550 ( 0.0000, 0.0000, 0.0000) 39 O 5.154105 7.764776 21.425816 ( 0.0000, 0.0000, 0.0000) 40 O 0.123657 6.145722 25.794773 ( 0.0000, 0.0000, 0.0000) 41 O 4.484081 7.815410 24.810258 ( 0.0000, 0.0000, 0.0000) 42 O 2.030305 7.761545 24.744856 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003550 -0.008723 21.419908 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197913 1.503033 21.457705 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.243785 -0.006511 25.069114 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.048116 1.533963 24.689271 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000861 3.101421 21.420274 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194459 4.655202 21.402642 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.304762 4.655878 24.763579 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001209 6.206813 21.419091 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197569 7.805848 21.456898 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.048988 7.776490 24.688737 ( 0.0000, 0.0000, 0.0000) 68 O 3.159085 -0.011156 26.754175 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.230958 6.283197 24.482292 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.228473 3.031207 24.483032 ( 0.0000, 0.0000, 2.8000) 71 O 2.029585 1.551623 24.747513 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:22:44 -3.09 +inf -510.781323 3 1 +4.3741 iter: 2 13:23:43 -3.17 -2.96 -512.303384 3 1 +4.1054 iter: 3 13:24:41 -3.20 -1.97 -510.733390 3 1 +4.4153 iter: 4 13:25:39 -3.82 -3.39 -510.756036 3 1 +4.4078 iter: 5 13:26:37 -4.21 -3.55 -510.757037 3 1 +4.4288 iter: 6 13:27:36 -4.71 -3.61 -510.757704 3 1 +4.4369 iter: 7 13:28:34 -5.11 -3.40 -510.757870 3 1 +4.4459 iter: 8 13:29:32 -5.43 -3.80 -510.757805 2 1 +4.4388 iter: 9 13:30:30 -5.67 -4.00 -510.758636 2 1 +4.4384 iter: 10 13:31:28 -5.93 -3.86 -510.758099 2 1 +4.4479 iter: 11 13:32:27 -5.76 -3.82 -510.758799 2 1 +4.4397 iter: 12 13:33:25 -5.98 -3.98 -510.758462 2 1 +4.4386 iter: 13 13:34:24 -6.43 -4.31 -510.758336 2 1 +4.4383 iter: 14 13:35:21 -6.98 -4.47 -510.758347 2 1 +4.4395 iter: 15 13:36:20 -7.28 -4.59 -510.758313 2 1 +4.4392 iter: 16 13:37:18 -7.43 -4.59 -510.758570 2 1 +4.4393 Converged after 16 iterations. Dipole moment: (-65.508848, -43.991825, -0.194132) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.433404) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002646) 1 O ( 0.000000, 0.000000, 0.026474) 2 O ( 0.000000, 0.000000, -0.010182) 3 O ( 0.000000, 0.000000, -0.010486) 4 O ( 0.000000, 0.000000, -0.022323) 5 O ( 0.000000, 0.000000, 0.000412) 6 O ( 0.000000, 0.000000, -0.000573) 7 O ( 0.000000, 0.000000, -0.000598) 8 O ( 0.000000, 0.000000, 0.010034) 9 O ( 0.000000, 0.000000, -0.013658) 10 O ( 0.000000, 0.000000, -0.000818) 11 O ( 0.000000, 0.000000, -0.004310) 12 O ( 0.000000, 0.000000, 0.141362) 13 O ( 0.000000, 0.000000, 0.096084) 14 O ( 0.000000, 0.000000, 0.000006) 15 O ( 0.000000, 0.000000, 0.024208) 16 O ( 0.000000, 0.000000, -0.010852) 17 O ( 0.000000, 0.000000, -0.010927) 18 O ( 0.000000, 0.000000, -0.004114) 19 O ( 0.000000, 0.000000, 0.000314) 20 O ( 0.000000, 0.000000, -0.000509) 21 O ( 0.000000, 0.000000, -0.000555) 22 O ( 0.000000, 0.000000, -0.011231) 23 O ( 0.000000, 0.000000, 0.050509) 24 O ( 0.000000, 0.000000, -0.003536) 25 O ( 0.000000, 0.000000, 0.000479) 26 O ( 0.000000, 0.000000, -0.032368) 27 O ( 0.000000, 0.000000, 0.013417) 28 O ( 0.000000, 0.000000, -0.000027) 29 O ( 0.000000, 0.000000, 0.024240) 30 O ( 0.000000, 0.000000, -0.010188) 31 O ( 0.000000, 0.000000, -0.010497) 32 O ( 0.000000, 0.000000, -0.004222) 33 O ( 0.000000, 0.000000, 0.000317) 34 O ( 0.000000, 0.000000, -0.000608) 35 O ( 0.000000, 0.000000, -0.000646) 36 O ( 0.000000, 0.000000, -0.011560) 37 O ( 0.000000, 0.000000, 0.050985) 38 O ( 0.000000, 0.000000, -0.000779) 39 O ( 0.000000, 0.000000, -0.004256) 40 O ( 0.000000, 0.000000, -0.032258) 41 O ( 0.000000, 0.000000, 0.096730) 42 O ( 0.000000, 0.000000, 0.057931) 43 O ( 0.000000, 0.000000, 0.137057) 44 O ( 0.000000, 0.000000, 0.139104) 45 O ( 0.000000, 0.000000, 0.139213) 46 Ru ( 0.000000, 0.000000, -0.151720) 47 Ru ( 0.000000, 0.000000, 0.564265) 48 Ru ( 0.000000, 0.000000, -0.056662) 49 Ru ( 0.000000, 0.000000, 0.043471) 50 Ru ( 0.000000, 0.000000, -0.075093) 51 Ru ( 0.000000, 0.000000, -0.116909) 52 Ru ( 0.000000, 0.000000, -0.039230) 53 Ru ( 0.000000, 0.000000, 0.497560) 54 Ru ( 0.000000, 0.000000, -0.161280) 55 Ru ( 0.000000, 0.000000, 0.576515) 56 Ru ( 0.000000, 0.000000, -0.066378) 57 Ru ( 0.000000, 0.000000, 0.017583) 58 Ru ( 0.000000, 0.000000, 0.038128) 59 Ru ( 0.000000, 0.000000, -0.098418) 60 Ru ( 0.000000, 0.000000, -0.741401) 61 Ru ( 0.000000, 0.000000, -0.161742) 62 Ru ( 0.000000, 0.000000, 0.565416) 63 Ru ( 0.000000, 0.000000, -0.066088) 64 Ru ( 0.000000, 0.000000, 0.042996) 65 Ru ( 0.000000, 0.000000, 0.039813) 66 Ru ( 0.000000, 0.000000, -0.115618) 67 Ru ( 0.000000, 0.000000, 0.504943) 68 O ( 0.000000, 0.000000, -0.040313) 69 Ni ( 0.000000, 0.000000, 1.092222) 70 Ni ( 0.000000, 0.000000, 1.089682) 71 O ( 0.000000, 0.000000, 0.057627) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +398.717091 Potential: -549.972740 External: +0.000000 XC: -381.505818 Entropy (-ST): -1.600196 Local: +22.802994 -------------------------- Free energy: -511.558669 Extrapolated: -510.758570 Dipole-layer corrected work functions: 5.647652, 6.236632 eV Spin contamination: 2.410582 electrons Fermi level: -5.94214 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.17456 0.30362 -5.88936 0.12368 0 335 -6.10795 0.27999 -5.84394 0.09083 0 336 -6.04615 0.24629 -5.83392 0.08436 0 337 -5.98748 0.20381 -5.81062 0.07054 1 334 -6.11183 0.28171 -5.93905 0.16409 1 335 -6.07189 0.26180 -5.84646 0.09251 1 336 -6.03464 0.23868 -5.81254 0.07161 1 337 -5.99182 0.20723 -5.73218 0.03638 No gap Forces in eV/Ang: 0 O 0.00207 -0.00521 -0.31500 1 O 0.00186 0.00248 0.45276 2 O -0.46744 -0.00382 -0.66711 3 O 0.46574 -0.00243 -0.66656 4 O -0.00349 -0.00694 -0.03859 5 O -0.02169 -0.03103 0.44307 6 O -0.01690 0.00086 -0.06625 7 O 0.01722 0.01146 -0.05978 8 O 0.00498 0.00342 -0.00838 9 O 0.00186 -0.00338 0.01039 10 O -0.00430 -0.00302 -0.01827 11 O -0.01127 -0.01140 -0.03295 12 O -0.10139 -0.00938 0.10334 13 O 0.02853 -0.00894 -0.02260 14 O 0.00348 0.00409 -0.32578 15 O 0.00017 0.01063 0.40409 16 O -0.47232 0.00001 -0.66870 17 O 0.47201 -0.00000 -0.66436 18 O -0.00902 -0.00750 -0.03695 19 O -0.00466 -0.09958 0.34818 20 O -0.06686 -0.00621 -0.04134 21 O 0.06496 -0.00642 -0.03097 22 O 0.03747 -0.00273 0.02013 23 O 0.01199 -0.04057 0.01088 24 O -0.02542 0.00009 -0.00965 25 O -0.00570 -0.00001 -0.01336 26 O 0.03915 -0.00751 0.00985 27 O -0.02585 -0.01006 0.07291 28 O 0.00354 -0.01472 -0.32645 29 O 0.00020 -0.00617 0.40429 30 O -0.46758 0.00345 -0.66717 31 O 0.46579 0.00202 -0.66669 32 O -0.00699 0.01463 -0.03699 33 O -0.00671 0.03684 0.33775 34 O -0.01769 -0.00979 -0.06364 35 O 0.01796 -0.02041 -0.05702 36 O 0.03025 -0.00748 0.02108 37 O 0.00669 0.03756 0.01748 38 O -0.00086 0.00077 -0.01906 39 O -0.00705 0.00468 -0.02623 40 O 0.04551 -0.03681 0.01368 41 O 0.01811 0.00677 -0.02363 42 O 0.01082 0.05960 -0.01231 43 O 0.00011 0.00129 1.53092 44 O 0.00054 0.00276 1.51328 45 O 0.00064 -0.00030 1.51318 46 Ru 0.00149 -0.00016 1.62930 47 Ru 0.00086 0.01748 -2.46140 48 Ru -0.00483 -0.01069 0.14054 49 Ru -0.01608 0.05007 -0.33015 50 Ru -0.01059 0.00083 -0.00540 51 Ru -0.00173 -0.00493 0.00770 52 Ru 0.02512 -0.00402 0.00130 53 Ru -0.09536 0.03844 0.04621 54 Ru -0.00003 0.00480 1.64058 55 Ru -0.00208 -0.00034 -2.43869 56 Ru 0.01262 -0.08473 0.28224 57 Ru -0.02500 0.00702 -0.31002 58 Ru -0.00985 -0.00008 0.02722 59 Ru 0.01438 -0.00324 0.03281 60 Ru 0.02549 -0.00460 0.04651 61 Ru 0.00000 -0.00483 1.64073 62 Ru 0.00082 -0.01840 -2.46311 63 Ru 0.01248 0.05497 0.27274 64 Ru -0.01590 -0.03246 -0.33270 65 Ru -0.00976 0.00023 0.02868 66 Ru 0.00239 -0.00058 0.00482 67 Ru -0.09984 -0.05282 0.04639 68 O -0.00709 0.00110 0.02554 69 Ni 0.06863 0.00374 -0.01830 70 Ni 0.07818 -0.01738 -0.01859 71 O 0.02193 -0.09998 -0.00941 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru 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 3.199218 -0.005463 20.152146 ( 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 0.039644 -0.009233 23.380349 ( 0.0000, 0.0000, 0.0000) 9 O 3.217952 -0.010023 22.745911 ( 0.0000, 0.0000, 0.0000) 10 O 1.241512 1.545646 21.425340 ( 0.0000, 0.0000, 0.0000) 11 O 5.153527 1.540667 21.425564 ( 0.0000, 0.0000, 0.0000) 12 O 0.151083 -0.010128 25.817912 ( 0.0000, 0.0000, 0.0000) 13 O 4.482429 1.496361 24.807729 ( 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 3.198921 3.092380 20.163810 ( 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 -0.035709 3.126179 23.401963 ( 0.0000, 0.0000, 0.0000) 23 O 3.168840 3.093449 22.594197 ( 0.0000, 0.0000, 0.0000) 24 O 1.236206 4.653511 21.402577 ( 0.0000, 0.0000, 0.0000) 25 O 5.155205 4.653573 21.410280 ( 0.0000, 0.0000, 0.0000) 26 O 0.123339 3.166546 25.796763 ( 0.0000, 0.0000, 0.0000) 27 O 4.181248 4.654705 24.822155 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199020 6.219018 20.162549 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.031760 6.176421 23.399582 ( 0.0000, 0.0000, 0.0000) 37 O 3.168934 6.215715 22.594102 ( 0.0000, 0.0000, 0.0000) 38 O 1.241543 7.759451 21.424648 ( 0.0000, 0.0000, 0.0000) 39 O 5.153816 7.764674 21.424605 ( 0.0000, 0.0000, 0.0000) 40 O 0.125604 6.143577 25.796647 ( 0.0000, 0.0000, 0.0000) 41 O 4.483355 7.815324 24.808509 ( 0.0000, 0.0000, 0.0000) 42 O 2.028314 7.765343 24.744588 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003153 -0.008751 21.419447 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197724 1.501574 21.456508 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.244323 -0.006627 25.070246 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.048811 1.533527 24.690754 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000078 3.101184 21.420525 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193601 4.655137 21.401767 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.304103 4.655593 24.764850 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000519 6.206956 21.419403 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197596 7.807046 21.455827 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.049358 7.776770 24.690281 ( 0.0000, 0.0000, 0.0000) 68 O 3.158479 -0.011283 26.755146 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.232152 6.287450 24.482786 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.230372 3.026227 24.483567 ( 0.0000, 0.0000, 2.8000) 71 O 2.028140 1.546275 24.746935 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:39:28 -3.05 +inf -511.236334 3 1 +4.3173 iter: 2 13:40:27 -1.78 -2.24 -563.257421 35 1 +4.4854 iter: 3 13:41:26 -1.89 -1.32 -510.834120 37 1 +3.1497 iter: 4 13:42:24 -2.55 -2.32 -510.757215 3 1 +4.0828 iter: 5 13:43:22 -3.03 -2.81 -510.777999 3 1 +4.2480 iter: 6 13:44:20 -3.42 -2.89 -510.756913 2 1 +4.3778 iter: 7 13:45:18 -3.80 -3.55 -510.758705 3 1 +4.4151 iter: 8 13:46:18 -4.40 -3.46 -510.768018 3 1 +4.4452 iter: 9 13:47:15 -4.94 -3.29 -510.763230 3 1 +4.4394 iter: 10 13:48:14 -5.29 -3.50 -510.761366 2 1 +4.4436 iter: 11 13:49:12 -5.49 -3.68 -510.760742 2 1 +4.4537 iter: 12 13:50:10 -5.64 -3.88 -510.760349 2 1 +4.4572 iter: 13 13:51:09 -5.89 -4.08 -510.759769 2 1 +4.4563 iter: 14 13:52:07 -6.31 -4.22 -510.760188 2 1 +4.4620 iter: 15 13:53:05 -6.54 -4.31 -510.761085 2 1 +4.4584 iter: 16 13:54:03 -6.42 -3.95 -510.759986 2 1 +4.4622 iter: 17 13:55:01 -6.85 -4.16 -510.760330 2 1 +4.4635 iter: 18 13:56:00 -7.18 -4.39 -510.760479 2 1 +4.4638 iter: 19 13:56:58 -7.42 -4.52 -510.760524 2 1 +4.4633 Converged after 19 iterations. Dipole moment: (-65.655141, -43.921127, -0.193811) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.453343) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002903) 1 O ( 0.000000, 0.000000, 0.026642) 2 O ( 0.000000, 0.000000, -0.010553) 3 O ( 0.000000, 0.000000, -0.010862) 4 O ( 0.000000, 0.000000, -0.022889) 5 O ( 0.000000, 0.000000, 0.000617) 6 O ( 0.000000, 0.000000, -0.000577) 7 O ( 0.000000, 0.000000, -0.000603) 8 O ( 0.000000, 0.000000, 0.010104) 9 O ( 0.000000, 0.000000, -0.014439) 10 O ( 0.000000, 0.000000, -0.000824) 11 O ( 0.000000, 0.000000, -0.004275) 12 O ( 0.000000, 0.000000, 0.141250) 13 O ( 0.000000, 0.000000, 0.097103) 14 O ( 0.000000, 0.000000, -0.000153) 15 O ( 0.000000, 0.000000, 0.024235) 16 O ( 0.000000, 0.000000, -0.011087) 17 O ( 0.000000, 0.000000, -0.011164) 18 O ( 0.000000, 0.000000, -0.003976) 19 O ( 0.000000, 0.000000, 0.000405) 20 O ( 0.000000, 0.000000, -0.000511) 21 O ( 0.000000, 0.000000, -0.000583) 22 O ( 0.000000, 0.000000, -0.010904) 23 O ( 0.000000, 0.000000, 0.050969) 24 O ( 0.000000, 0.000000, -0.003630) 25 O ( 0.000000, 0.000000, 0.000613) 26 O ( 0.000000, 0.000000, -0.031648) 27 O ( 0.000000, 0.000000, 0.012666) 28 O ( 0.000000, 0.000000, -0.000188) 29 O ( 0.000000, 0.000000, 0.024267) 30 O ( 0.000000, 0.000000, -0.010561) 31 O ( 0.000000, 0.000000, -0.010873) 32 O ( 0.000000, 0.000000, -0.004073) 33 O ( 0.000000, 0.000000, 0.000422) 34 O ( 0.000000, 0.000000, -0.000613) 35 O ( 0.000000, 0.000000, -0.000653) 36 O ( 0.000000, 0.000000, -0.011309) 37 O ( 0.000000, 0.000000, 0.051403) 38 O ( 0.000000, 0.000000, -0.000801) 39 O ( 0.000000, 0.000000, -0.004224) 40 O ( 0.000000, 0.000000, -0.031743) 41 O ( 0.000000, 0.000000, 0.097676) 42 O ( 0.000000, 0.000000, 0.058767) 43 O ( 0.000000, 0.000000, 0.135904) 44 O ( 0.000000, 0.000000, 0.137608) 45 O ( 0.000000, 0.000000, 0.137720) 46 Ru ( 0.000000, 0.000000, -0.159710) 47 Ru ( 0.000000, 0.000000, 0.561703) 48 Ru ( 0.000000, 0.000000, -0.055825) 49 Ru ( 0.000000, 0.000000, 0.044605) 50 Ru ( 0.000000, 0.000000, -0.075421) 51 Ru ( 0.000000, 0.000000, -0.122510) 52 Ru ( 0.000000, 0.000000, -0.037991) 53 Ru ( 0.000000, 0.000000, 0.501189) 54 Ru ( 0.000000, 0.000000, -0.164160) 55 Ru ( 0.000000, 0.000000, 0.570677) 56 Ru ( 0.000000, 0.000000, -0.066940) 57 Ru ( 0.000000, 0.000000, 0.018026) 58 Ru ( 0.000000, 0.000000, 0.038413) 59 Ru ( 0.000000, 0.000000, -0.092578) 60 Ru ( 0.000000, 0.000000, -0.743350) 61 Ru ( 0.000000, 0.000000, -0.164669) 62 Ru ( 0.000000, 0.000000, 0.562887) 63 Ru ( 0.000000, 0.000000, -0.066652) 64 Ru ( 0.000000, 0.000000, 0.044207) 65 Ru ( 0.000000, 0.000000, 0.039598) 66 Ru ( 0.000000, 0.000000, -0.121349) 67 Ru ( 0.000000, 0.000000, 0.509214) 68 O ( 0.000000, 0.000000, -0.038757) 69 Ni ( 0.000000, 0.000000, 1.107645) 70 Ni ( 0.000000, 0.000000, 1.105164) 71 O ( 0.000000, 0.000000, 0.058298) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +398.766487 Potential: -550.000419 External: +0.000000 XC: -381.529126 Entropy (-ST): -1.601143 Local: +22.803105 -------------------------- Free energy: -511.561096 Extrapolated: -510.760524 Dipole-layer corrected work functions: 5.648405, 6.236412 eV Spin contamination: 2.433057 electrons Fermi level: -5.94241 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.17546 0.30379 -5.88996 0.12393 0 335 -6.10814 0.27996 -5.84320 0.09017 0 336 -6.04841 0.24756 -5.83370 0.08405 0 337 -5.98998 0.20558 -5.81078 0.07048 1 334 -6.11192 0.28163 -5.93969 0.16440 1 335 -6.07211 0.26178 -5.84698 0.09267 1 336 -6.03433 0.23830 -5.81263 0.07151 1 337 -5.99411 0.20881 -5.73264 0.03644 No gap Forces in eV/Ang: 0 O 0.00182 -0.00516 -0.31625 1 O 0.00164 0.00259 0.45027 2 O -0.46734 -0.00393 -0.66677 3 O 0.46577 -0.00245 -0.66614 4 O -0.00520 -0.01106 -0.01751 5 O -0.02209 -0.03113 0.43843 6 O -0.01628 0.00237 -0.06764 7 O 0.01616 0.01219 -0.06176 8 O -0.00047 0.00121 0.00780 9 O 0.00240 -0.00185 -0.01218 10 O -0.00706 -0.00248 -0.01615 11 O -0.00919 -0.01326 -0.02513 12 O -0.08146 -0.02050 0.06432 13 O 0.03728 -0.02187 -0.00685 14 O 0.00342 0.00465 -0.32760 15 O 0.00015 0.01132 0.40145 16 O -0.47236 -0.00002 -0.66819 17 O 0.47207 -0.00004 -0.66379 18 O -0.00986 -0.01211 -0.02500 19 O -0.00708 -0.10007 0.34541 20 O -0.06777 -0.00626 -0.04238 21 O 0.06568 -0.00629 -0.03251 22 O 0.03348 -0.01252 0.00825 23 O 0.00541 -0.02975 0.02908 24 O -0.01293 0.00188 -0.00224 25 O -0.00768 0.00054 -0.00469 26 O 0.04134 -0.02433 -0.00415 27 O -0.09137 0.00045 0.05705 28 O 0.00343 -0.01539 -0.32831 29 O 0.00005 -0.00683 0.40167 30 O -0.46745 0.00358 -0.66684 31 O 0.46578 0.00208 -0.66627 32 O -0.00996 0.01909 -0.02228 33 O -0.00856 0.03691 0.33558 34 O -0.01685 -0.01135 -0.06544 35 O 0.01670 -0.02140 -0.05939 36 O 0.03123 -0.01004 0.01531 37 O 0.00243 0.02887 0.03173 38 O -0.00481 0.00091 -0.01533 39 O -0.00626 0.00794 -0.02221 40 O 0.05295 -0.02354 0.00209 41 O 0.03208 0.00598 -0.00924 42 O 0.04899 0.03426 -0.00935 43 O 0.00004 0.00130 1.52763 44 O 0.00053 0.00246 1.51006 45 O 0.00062 0.00002 1.50996 46 Ru 0.00141 -0.00010 1.63028 47 Ru 0.00071 0.01831 -2.46519 48 Ru -0.00387 -0.01105 0.11573 49 Ru -0.01514 0.05165 -0.33407 50 Ru -0.00259 -0.00006 -0.00427 51 Ru -0.00499 0.00052 0.00858 52 Ru -0.00535 -0.00828 -0.02198 53 Ru -0.09464 0.01260 0.04052 54 Ru -0.00013 0.00526 1.64221 55 Ru -0.00219 -0.00043 -2.44023 56 Ru 0.01276 -0.08495 0.27306 57 Ru -0.02362 0.00714 -0.31121 58 Ru -0.00097 -0.00115 0.02111 59 Ru 0.02000 -0.00210 0.02849 60 Ru 0.02723 -0.00949 0.03844 61 Ru -0.00011 -0.00535 1.64236 62 Ru 0.00073 -0.01919 -2.46686 63 Ru 0.01303 0.05531 0.26369 64 Ru -0.01496 -0.03414 -0.33657 65 Ru -0.00127 0.00013 0.02257 66 Ru -0.00201 -0.00626 0.00605 67 Ru -0.09795 -0.03473 0.03750 68 O 0.00691 0.00408 0.03114 69 Ni 0.07575 -0.03634 -0.02849 70 Ni 0.07926 0.01837 -0.03052 71 O 0.04860 -0.06969 -0.00676 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru 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 3.199184 -0.005830 20.149543 ( 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 0.039486 -0.009034 23.380125 ( 0.0000, 0.0000, 0.0000) 9 O 3.218261 -0.010299 22.746996 ( 0.0000, 0.0000, 0.0000) 10 O 1.241319 1.545553 21.424265 ( 0.0000, 0.0000, 0.0000) 11 O 5.152821 1.540286 21.423664 ( 0.0000, 0.0000, 0.0000) 12 O 0.144890 -0.010938 25.823034 ( 0.0000, 0.0000, 0.0000) 13 O 4.483070 1.496368 24.806107 ( 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 3.198484 3.092374 20.162644 ( 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 -0.033833 3.126249 23.403511 ( 0.0000, 0.0000, 0.0000) 23 O 3.170178 3.091191 22.593236 ( 0.0000, 0.0000, 0.0000) 24 O 1.235093 4.653461 21.402123 ( 0.0000, 0.0000, 0.0000) 25 O 5.154863 4.653550 21.409651 ( 0.0000, 0.0000, 0.0000) 26 O 0.125556 3.166100 25.798398 ( 0.0000, 0.0000, 0.0000) 27 O 4.182652 4.654243 24.827833 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198725 6.219245 20.161478 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.030280 6.176108 23.401198 ( 0.0000, 0.0000, 0.0000) 37 O 3.170032 6.217804 22.593292 ( 0.0000, 0.0000, 0.0000) 38 O 1.241502 7.759456 21.423554 ( 0.0000, 0.0000, 0.0000) 39 O 5.153436 7.764745 21.423107 ( 0.0000, 0.0000, 0.0000) 40 O 0.128419 6.141272 25.798296 ( 0.0000, 0.0000, 0.0000) 41 O 4.483425 7.815354 24.806810 ( 0.0000, 0.0000, 0.0000) 42 O 2.027746 7.769293 24.744161 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002790 -0.008786 21.418918 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197447 1.500382 21.455594 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.244470 -0.006921 25.070959 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.047673 1.533249 24.692833 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000622 3.100952 21.421100 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193250 4.655044 21.401401 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.303074 4.655119 24.766741 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000107 6.207085 21.420068 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197568 7.807887 21.454987 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.047872 7.776447 24.692332 ( 0.0000, 0.0000, 0.0000) 68 O 3.158143 -0.011296 26.756414 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.234776 6.290414 24.482628 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.233677 3.022249 24.483398 ( 0.0000, 0.0000, 2.8000) 71 O 2.028009 1.540279 24.746279 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:59:09 -3.17 +inf -510.766529 2 1 +4.4859 iter: 2 14:00:07 -3.89 -3.46 -510.816968 3 1 +4.5032 iter: 3 14:01:06 -4.26 -2.69 -510.762932 3 1 +4.5042 iter: 4 14:02:05 -4.85 -3.51 -510.764151 3 1 +4.5091 iter: 5 14:03:04 -5.16 -3.56 -510.762977 3 1 +4.4828 iter: 6 14:04:01 -5.43 -3.70 -510.763919 3 1 +4.4927 iter: 7 14:05:00 -5.81 -3.91 -510.763973 2 1 +4.4935 iter: 8 14:05:58 -5.90 -3.95 -510.763346 2 1 +4.4922 iter: 9 14:06:56 -5.76 -4.09 -510.764507 2 1 +4.4920 iter: 10 14:07:56 -6.05 -3.89 -510.763383 2 1 +4.4952 iter: 11 14:08:54 -6.35 -4.12 -510.763641 2 1 +4.4937 iter: 12 14:09:52 -6.73 -4.43 -510.763978 2 1 +4.4972 iter: 13 14:10:50 -6.91 -4.36 -510.763629 2 1 +4.4955 iter: 14 14:11:48 -7.39 -4.52 -510.763698 2 1 +4.4962 iter: 15 14:12:47 -7.61 -4.60 -510.763837 1 1 +4.4964 Converged after 15 iterations. Dipole moment: (-65.737406, -43.796154, -0.194988) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.490810) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003098) 1 O ( 0.000000, 0.000000, 0.026698) 2 O ( 0.000000, 0.000000, -0.011077) 3 O ( 0.000000, 0.000000, -0.011398) 4 O ( 0.000000, 0.000000, -0.023537) 5 O ( 0.000000, 0.000000, 0.000553) 6 O ( 0.000000, 0.000000, -0.000567) 7 O ( 0.000000, 0.000000, -0.000577) 8 O ( 0.000000, 0.000000, 0.010816) 9 O ( 0.000000, 0.000000, -0.014991) 10 O ( 0.000000, 0.000000, -0.000806) 11 O ( 0.000000, 0.000000, -0.004315) 12 O ( 0.000000, 0.000000, 0.142878) 13 O ( 0.000000, 0.000000, 0.098810) 14 O ( 0.000000, 0.000000, -0.000162) 15 O ( 0.000000, 0.000000, 0.024201) 16 O ( 0.000000, 0.000000, -0.011517) 17 O ( 0.000000, 0.000000, -0.011599) 18 O ( 0.000000, 0.000000, -0.003964) 19 O ( 0.000000, 0.000000, 0.000504) 20 O ( 0.000000, 0.000000, -0.000523) 21 O ( 0.000000, 0.000000, -0.000580) 22 O ( 0.000000, 0.000000, -0.010966) 23 O ( 0.000000, 0.000000, 0.051808) 24 O ( 0.000000, 0.000000, -0.003553) 25 O ( 0.000000, 0.000000, 0.000647) 26 O ( 0.000000, 0.000000, -0.032077) 27 O ( 0.000000, 0.000000, 0.012806) 28 O ( 0.000000, 0.000000, -0.000199) 29 O ( 0.000000, 0.000000, 0.024232) 30 O ( 0.000000, 0.000000, -0.011086) 31 O ( 0.000000, 0.000000, -0.011409) 32 O ( 0.000000, 0.000000, -0.004046) 33 O ( 0.000000, 0.000000, 0.000546) 34 O ( 0.000000, 0.000000, -0.000603) 35 O ( 0.000000, 0.000000, -0.000629) 36 O ( 0.000000, 0.000000, -0.011501) 37 O ( 0.000000, 0.000000, 0.052183) 38 O ( 0.000000, 0.000000, -0.000795) 39 O ( 0.000000, 0.000000, -0.004262) 40 O ( 0.000000, 0.000000, -0.032449) 41 O ( 0.000000, 0.000000, 0.099344) 42 O ( 0.000000, 0.000000, 0.060260) 43 O ( 0.000000, 0.000000, 0.138110) 44 O ( 0.000000, 0.000000, 0.139663) 45 O ( 0.000000, 0.000000, 0.139769) 46 Ru ( 0.000000, 0.000000, -0.168827) 47 Ru ( 0.000000, 0.000000, 0.569213) 48 Ru ( 0.000000, 0.000000, -0.055948) 49 Ru ( 0.000000, 0.000000, 0.045773) 50 Ru ( 0.000000, 0.000000, -0.075401) 51 Ru ( 0.000000, 0.000000, -0.127984) 52 Ru ( 0.000000, 0.000000, -0.038955) 53 Ru ( 0.000000, 0.000000, 0.508002) 54 Ru ( 0.000000, 0.000000, -0.169297) 55 Ru ( 0.000000, 0.000000, 0.576129) 56 Ru ( 0.000000, 0.000000, -0.068400) 57 Ru ( 0.000000, 0.000000, 0.018471) 58 Ru ( 0.000000, 0.000000, 0.039342) 59 Ru ( 0.000000, 0.000000, -0.087601) 60 Ru ( 0.000000, 0.000000, -0.750581) 61 Ru ( 0.000000, 0.000000, -0.169826) 62 Ru ( 0.000000, 0.000000, 0.570329) 63 Ru ( 0.000000, 0.000000, -0.068110) 64 Ru ( 0.000000, 0.000000, 0.045450) 65 Ru ( 0.000000, 0.000000, 0.040057) 66 Ru ( 0.000000, 0.000000, -0.127062) 67 Ru ( 0.000000, 0.000000, 0.516848) 68 O ( 0.000000, 0.000000, -0.039833) 69 Ni ( 0.000000, 0.000000, 1.120976) 70 Ni ( 0.000000, 0.000000, 1.118686) 71 O ( 0.000000, 0.000000, 0.059604) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +398.748715 Potential: -549.972012 External: +0.000000 XC: -381.549348 Entropy (-ST): -1.599139 Local: +22.808378 -------------------------- Free energy: -511.563407 Extrapolated: -510.763837 Dipole-layer corrected work functions: 5.647900, 6.239478 eV Spin contamination: 2.476948 electrons Fermi level: -5.94369 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.17761 0.30402 -5.89262 0.12501 0 335 -6.10988 0.28016 -5.84371 0.08966 0 336 -6.05109 0.24845 -5.83430 0.08363 0 337 -5.99342 0.20727 -5.81110 0.06995 1 334 -6.11375 0.28187 -5.94168 0.16499 1 335 -6.07417 0.26221 -5.84797 0.09248 1 336 -6.03533 0.23810 -5.81273 0.07085 1 337 -5.99691 0.21000 -5.73352 0.03631 No gap Forces in eV/Ang: 0 O 0.00161 -0.00512 -0.31522 1 O 0.00147 0.00277 0.45056 2 O -0.46690 -0.00425 -0.66711 3 O 0.46543 -0.00266 -0.66645 4 O -0.00493 -0.01151 0.00590 5 O -0.02246 -0.03126 0.43540 6 O -0.01447 0.00348 -0.07039 7 O 0.01399 0.01252 -0.06521 8 O -0.01025 -0.00384 0.02568 9 O 0.00484 -0.00016 -0.03544 10 O -0.00615 -0.00179 -0.00851 11 O -0.00379 -0.00975 -0.00758 12 O -0.06179 -0.01676 0.02268 13 O 0.03092 -0.03055 0.01188 14 O 0.00349 0.00513 -0.32684 15 O 0.00038 0.01182 0.40188 16 O -0.47199 -0.00008 -0.66846 17 O 0.47176 -0.00010 -0.66396 18 O -0.00851 -0.01105 0.00443 19 O -0.01003 -0.09988 0.34821 20 O -0.06726 -0.00620 -0.04409 21 O 0.06495 -0.00605 -0.03532 22 O 0.02134 -0.01812 -0.00291 23 O 0.00003 -0.00405 0.03596 24 O 0.01014 0.00265 0.01132 25 O -0.00808 0.00036 0.01084 26 O 0.04038 -0.03971 -0.00690 27 O -0.11984 -0.00016 0.01999 28 O 0.00345 -0.01588 -0.32763 29 O 0.00015 -0.00730 0.40202 30 O -0.46697 0.00395 -0.66719 31 O 0.46541 0.00235 -0.66658 32 O -0.01047 0.01253 0.00949 33 O -0.01099 0.03668 0.33916 34 O -0.01461 -0.01272 -0.06900 35 O 0.01411 -0.02220 -0.06369 36 O 0.02779 -0.01162 0.01072 37 O 0.00125 0.00753 0.03714 38 O -0.00652 0.00199 -0.00527 39 O -0.00273 0.00876 -0.01124 40 O 0.05671 -0.00179 -0.00265 41 O 0.03299 -0.00236 0.00892 42 O 0.05602 0.00064 -0.00802 43 O -0.00002 0.00132 1.53006 44 O 0.00061 0.00226 1.51240 45 O 0.00069 0.00023 1.51233 46 Ru 0.00136 -0.00000 1.62861 47 Ru 0.00052 0.01826 -2.46534 48 Ru -0.00314 -0.01171 0.09444 49 Ru -0.01439 0.05354 -0.33090 50 Ru 0.00467 -0.00115 0.00415 51 Ru -0.00853 -0.00427 0.00618 52 Ru -0.02675 -0.01354 0.00643 53 Ru -0.04068 -0.03122 0.04345 54 Ru -0.00019 0.00525 1.64099 55 Ru -0.00242 -0.00060 -2.43876 56 Ru 0.01220 -0.08541 0.26637 57 Ru -0.02257 0.00715 -0.30486 58 Ru 0.00591 -0.00281 0.01502 59 Ru 0.01219 -0.00004 0.02551 60 Ru 0.01614 -0.01596 0.03494 61 Ru -0.00020 -0.00544 1.64117 62 Ru 0.00058 -0.01905 -2.46678 63 Ru 0.01279 0.05607 0.25746 64 Ru -0.01416 -0.03612 -0.33321 65 Ru 0.00600 -0.00070 0.01659 66 Ru -0.00721 -0.00090 0.00601 67 Ru -0.04224 -0.00197 0.03838 68 O 0.02513 0.00633 0.00337 69 Ni 0.05875 -0.05292 -0.02415 70 Ni 0.05574 0.03112 -0.02791 71 O 0.04473 -0.00184 -0.00331 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru 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 3.199040 -0.006263 20.148336 ( 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 0.039276 -0.009017 23.380507 ( 0.0000, 0.0000, 0.0000) 9 O 3.218495 -0.010433 22.746787 ( 0.0000, 0.0000, 0.0000) 10 O 1.241080 1.545464 21.423519 ( 0.0000, 0.0000, 0.0000) 11 O 5.152376 1.539855 21.422509 ( 0.0000, 0.0000, 0.0000) 12 O 0.140447 -0.011679 25.826304 ( 0.0000, 0.0000, 0.0000) 13 O 4.484205 1.495664 24.805526 ( 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 3.198067 3.092068 20.162024 ( 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 -0.032366 3.125860 23.404168 ( 0.0000, 0.0000, 0.0000) 23 O 3.170782 3.089863 22.593685 ( 0.0000, 0.0000, 0.0000) 24 O 1.234667 4.653497 21.402093 ( 0.0000, 0.0000, 0.0000) 25 O 5.154509 4.653549 21.409524 ( 0.0000, 0.0000, 0.0000) 26 O 0.127571 3.165013 25.798946 ( 0.0000, 0.0000, 0.0000) 27 O 4.180506 4.653927 24.830997 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198339 6.219723 20.161001 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.028883 6.175689 23.402178 ( 0.0000, 0.0000, 0.0000) 37 O 3.170526 6.219123 22.593876 ( 0.0000, 0.0000, 0.0000) 38 O 1.241336 7.759498 21.422867 ( 0.0000, 0.0000, 0.0000) 39 O 5.153175 7.764982 21.422085 ( 0.0000, 0.0000, 0.0000) 40 O 0.131072 6.140068 25.798980 ( 0.0000, 0.0000, 0.0000) 41 O 4.484307 7.815359 24.806128 ( 0.0000, 0.0000, 0.0000) 42 O 2.028827 7.771322 24.743708 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002664 -0.008822 21.418724 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197154 1.499861 21.455411 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.244098 -0.007361 25.071663 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.045749 1.532783 24.694917 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000876 3.100811 21.421824 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193471 4.654982 21.401933 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.302247 4.654551 24.768632 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000330 6.207118 21.420881 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197433 7.808113 21.454820 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.045749 7.775873 24.694292 ( 0.0000, 0.0000, 0.0000) 68 O 3.158490 -0.011155 26.756920 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.237604 6.290571 24.481933 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.236791 3.021140 24.482617 ( 0.0000, 0.0000, 2.8000) 71 O 2.029127 1.537151 24.745859 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:14:59 -3.37 +inf -510.798723 3 1 +4.5092 iter: 2 14:15:58 -2.87 -2.79 -514.913277 3 1 +3.6041 iter: 3 14:16:56 -2.82 -1.81 -510.684112 3 1 +4.0741 iter: 4 14:17:54 -3.53 -3.26 -510.749525 3 1 +4.3660 iter: 5 14:18:52 -3.82 -3.56 -510.761637 3 1 +4.4410 iter: 6 14:19:51 -4.26 -3.61 -510.764997 3 1 +4.4891 iter: 7 14:20:49 -4.75 -3.74 -510.765638 3 1 +4.4902 iter: 8 14:21:47 -5.27 -4.00 -510.765439 2 1 +4.4964 iter: 9 14:22:46 -5.73 -3.90 -510.766406 2 1 +4.5010 iter: 10 14:23:43 -6.05 -4.03 -510.766031 2 1 +4.4994 iter: 11 14:24:42 -6.27 -4.22 -510.765374 2 1 +4.4970 iter: 12 14:25:40 -6.34 -4.11 -510.766007 2 1 +4.5026 iter: 13 14:26:38 -6.50 -4.33 -510.766110 2 1 +4.4983 iter: 14 14:27:36 -6.60 -4.21 -510.765666 2 1 +4.5004 iter: 15 14:28:34 -7.07 -4.45 -510.765867 2 1 +4.5010 iter: 16 14:29:32 -7.44 -4.71 -510.765823 2 1 +4.5013 Converged after 16 iterations. Dipole moment: (-65.762680, -43.674398, -0.194196) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.497791) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003248) 1 O ( 0.000000, 0.000000, 0.026824) 2 O ( 0.000000, 0.000000, -0.011195) 3 O ( 0.000000, 0.000000, -0.011517) 4 O ( 0.000000, 0.000000, -0.023943) 5 O ( 0.000000, 0.000000, 0.000523) 6 O ( 0.000000, 0.000000, -0.000548) 7 O ( 0.000000, 0.000000, -0.000563) 8 O ( 0.000000, 0.000000, 0.011346) 9 O ( 0.000000, 0.000000, -0.015497) 10 O ( 0.000000, 0.000000, -0.000794) 11 O ( 0.000000, 0.000000, -0.004316) 12 O ( 0.000000, 0.000000, 0.142566) 13 O ( 0.000000, 0.000000, 0.099239) 14 O ( 0.000000, 0.000000, -0.000193) 15 O ( 0.000000, 0.000000, 0.024240) 16 O ( 0.000000, 0.000000, -0.011560) 17 O ( 0.000000, 0.000000, -0.011639) 18 O ( 0.000000, 0.000000, -0.004007) 19 O ( 0.000000, 0.000000, 0.000574) 20 O ( 0.000000, 0.000000, -0.000537) 21 O ( 0.000000, 0.000000, -0.000589) 22 O ( 0.000000, 0.000000, -0.011112) 23 O ( 0.000000, 0.000000, 0.051914) 24 O ( 0.000000, 0.000000, -0.003439) 25 O ( 0.000000, 0.000000, 0.000629) 26 O ( 0.000000, 0.000000, -0.031764) 27 O ( 0.000000, 0.000000, 0.013312) 28 O ( 0.000000, 0.000000, -0.000232) 29 O ( 0.000000, 0.000000, 0.024267) 30 O ( 0.000000, 0.000000, -0.011205) 31 O ( 0.000000, 0.000000, -0.011527) 32 O ( 0.000000, 0.000000, -0.004076) 33 O ( 0.000000, 0.000000, 0.000633) 34 O ( 0.000000, 0.000000, -0.000585) 35 O ( 0.000000, 0.000000, -0.000616) 36 O ( 0.000000, 0.000000, -0.011745) 37 O ( 0.000000, 0.000000, 0.052237) 38 O ( 0.000000, 0.000000, -0.000785) 39 O ( 0.000000, 0.000000, -0.004258) 40 O ( 0.000000, 0.000000, -0.032383) 41 O ( 0.000000, 0.000000, 0.099776) 42 O ( 0.000000, 0.000000, 0.060645) 43 O ( 0.000000, 0.000000, 0.137616) 44 O ( 0.000000, 0.000000, 0.139127) 45 O ( 0.000000, 0.000000, 0.139221) 46 Ru ( 0.000000, 0.000000, -0.172988) 47 Ru ( 0.000000, 0.000000, 0.569235) 48 Ru ( 0.000000, 0.000000, -0.055099) 49 Ru ( 0.000000, 0.000000, 0.046220) 50 Ru ( 0.000000, 0.000000, -0.075051) 51 Ru ( 0.000000, 0.000000, -0.132572) 52 Ru ( 0.000000, 0.000000, -0.039288) 53 Ru ( 0.000000, 0.000000, 0.511728) 54 Ru ( 0.000000, 0.000000, -0.170448) 55 Ru ( 0.000000, 0.000000, 0.575236) 56 Ru ( 0.000000, 0.000000, -0.068932) 57 Ru ( 0.000000, 0.000000, 0.018490) 58 Ru ( 0.000000, 0.000000, 0.040344) 59 Ru ( 0.000000, 0.000000, -0.084996) 60 Ru ( 0.000000, 0.000000, -0.754486) 61 Ru ( 0.000000, 0.000000, -0.170963) 62 Ru ( 0.000000, 0.000000, 0.570213) 63 Ru ( 0.000000, 0.000000, -0.068640) 64 Ru ( 0.000000, 0.000000, 0.045981) 65 Ru ( 0.000000, 0.000000, 0.040684) 66 Ru ( 0.000000, 0.000000, -0.131922) 67 Ru ( 0.000000, 0.000000, 0.521280) 68 O ( 0.000000, 0.000000, -0.039256) 69 Ni ( 0.000000, 0.000000, 1.126842) 70 Ni ( 0.000000, 0.000000, 1.124831) 71 O ( 0.000000, 0.000000, 0.059884) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +398.670714 Potential: -549.911019 External: +0.000000 XC: -381.537291 Entropy (-ST): -1.598545 Local: +22.811046 -------------------------- Free energy: -511.565096 Extrapolated: -510.765823 Dipole-layer corrected work functions: 5.648413, 6.237588 eV Spin contamination: 2.495399 electrons Fermi level: -5.94300 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.17633 0.30387 -5.89205 0.12511 0 335 -6.10958 0.28034 -5.84292 0.08959 0 336 -6.05085 0.24874 -5.83346 0.08354 0 337 -5.99295 0.20745 -5.81014 0.06980 1 334 -6.11362 0.28211 -5.94124 0.16520 1 335 -6.07474 0.26291 -5.84702 0.09231 1 336 -6.03470 0.23815 -5.81165 0.07063 1 337 -5.99659 0.21029 -5.73299 0.03636 No gap Forces in eV/Ang: 0 O 0.00160 -0.00520 -0.31574 1 O 0.00142 0.00284 0.44886 2 O -0.46719 -0.00428 -0.66714 3 O 0.46573 -0.00265 -0.66647 4 O -0.00434 -0.00825 0.01662 5 O -0.02244 -0.03125 0.43227 6 O -0.01435 0.00350 -0.07190 7 O 0.01364 0.01212 -0.06741 8 O -0.01342 -0.00972 0.03284 9 O 0.00722 -0.00009 -0.04246 10 O -0.00344 -0.00176 -0.00139 11 O 0.00198 -0.00215 0.00601 12 O -0.05099 -0.00622 0.02305 13 O 0.00019 -0.02320 0.01807 14 O 0.00357 0.00515 -0.32787 15 O 0.00062 0.01177 0.40113 16 O -0.47237 -0.00006 -0.66854 17 O 0.47219 -0.00006 -0.66392 18 O -0.00535 -0.00476 0.02667 19 O -0.01182 -0.09923 0.35155 20 O -0.06796 -0.00600 -0.04444 21 O 0.06524 -0.00585 -0.03685 22 O 0.00469 -0.01872 -0.00249 23 O 0.00027 0.01194 0.01420 24 O 0.02205 0.00125 0.01818 25 O -0.00342 -0.00073 0.02085 26 O 0.03162 -0.04517 -0.00263 27 O -0.06084 -0.00766 0.00596 28 O 0.00352 -0.01572 -0.32880 29 O 0.00038 -0.00723 0.40115 30 O -0.46726 0.00395 -0.66722 31 O 0.46571 0.00232 -0.66660 32 O -0.00737 -0.00056 0.03060 33 O -0.01261 0.03628 0.34307 34 O -0.01412 -0.01323 -0.07139 35 O 0.01334 -0.02233 -0.06681 36 O 0.01847 -0.00749 0.00899 37 O 0.00124 -0.00523 0.01820 38 O -0.00610 0.00261 0.00346 39 O 0.00262 0.00482 -0.00069 40 O 0.04798 0.01380 -0.00009 41 O 0.00508 -0.01699 0.01846 42 O 0.03564 -0.01826 -0.00706 43 O -0.00003 0.00127 1.53051 44 O 0.00062 0.00227 1.51266 45 O 0.00069 0.00034 1.51262 46 Ru 0.00135 -0.00007 1.62935 47 Ru 0.00039 0.01827 -2.46823 48 Ru -0.00280 -0.01245 0.08660 49 Ru -0.01437 0.05522 -0.33116 50 Ru 0.00579 -0.00168 0.00777 51 Ru -0.00722 -0.00241 -0.00356 52 Ru -0.03384 -0.01297 -0.00612 53 Ru 0.03051 -0.05004 0.01919 54 Ru -0.00017 0.00543 1.64198 55 Ru -0.00261 -0.00056 -2.44142 56 Ru 0.01127 -0.08486 0.26425 57 Ru -0.02215 0.00715 -0.30315 58 Ru 0.00664 -0.00114 0.00101 59 Ru 0.00043 0.00125 0.00239 60 Ru -0.01155 -0.01903 0.02658 61 Ru -0.00020 -0.00554 1.64225 62 Ru 0.00048 -0.01915 -2.46950 63 Ru 0.01198 0.05599 0.25598 64 Ru -0.01409 -0.03795 -0.33328 65 Ru 0.00675 -0.00264 0.00378 66 Ru -0.00775 -0.00135 -0.00057 67 Ru 0.03285 0.01591 0.01543 68 O 0.02952 0.00464 0.01530 69 Ni 0.03095 -0.02992 -0.00896 70 Ni 0.02791 0.00745 -0.01367 71 O 0.02358 0.03511 0.00559 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru 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 3.198866 -0.006691 20.147764 ( 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 0.038911 -0.009194 23.381330 ( 0.0000, 0.0000, 0.0000) 9 O 3.218790 -0.010532 22.745924 ( 0.0000, 0.0000, 0.0000) 10 O 1.240866 1.545367 21.422989 ( 0.0000, 0.0000, 0.0000) 11 O 5.152116 1.539546 21.421828 ( 0.0000, 0.0000, 0.0000) 12 O 0.136432 -0.012248 25.829158 ( 0.0000, 0.0000, 0.0000) 13 O 4.484864 1.494819 24.805416 ( 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 3.197694 3.091799 20.162088 ( 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 -0.031307 3.125270 23.404618 ( 0.0000, 0.0000, 0.0000) 23 O 3.171224 3.089154 22.594120 ( 0.0000, 0.0000, 0.0000) 24 O 1.234749 4.653534 21.402389 ( 0.0000, 0.0000, 0.0000) 25 O 5.154229 4.653529 21.409810 ( 0.0000, 0.0000, 0.0000) 26 O 0.129499 3.163471 25.799312 ( 0.0000, 0.0000, 0.0000) 27 O 4.178311 4.653519 24.833318 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197956 6.219999 20.161219 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.027615 6.175291 23.403024 ( 0.0000, 0.0000, 0.0000) 37 O 3.170894 6.219950 22.594503 ( 0.0000, 0.0000, 0.0000) 38 O 1.241121 7.759575 21.422465 ( 0.0000, 0.0000, 0.0000) 39 O 5.153058 7.765209 21.421382 ( 0.0000, 0.0000, 0.0000) 40 O 0.133718 6.139492 25.799481 ( 0.0000, 0.0000, 0.0000) 41 O 4.484869 7.815014 24.805975 ( 0.0000, 0.0000, 0.0000) 42 O 2.030065 7.772426 24.743264 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002653 -0.008874 21.418723 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196842 1.499484 21.455188 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.243303 -0.007879 25.071920 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.045137 1.531645 24.696590 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000958 3.100710 21.422309 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193598 4.654959 21.402258 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.301989 4.653820 24.770413 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000390 6.207083 21.421482 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197218 7.808223 21.454668 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.045056 7.775703 24.695828 ( 0.0000, 0.0000, 0.0000) 68 O 3.159220 -0.010990 26.757683 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.240041 6.290318 24.481355 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.239395 3.020338 24.481897 ( 0.0000, 0.0000, 2.8000) 71 O 2.030214 1.535588 24.745700 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:31:43 -3.56 +inf -510.825764 3 1 +4.4320 iter: 2 14:32:42 -2.84 -2.75 -516.139865 3 1 +3.2512 iter: 3 14:33:40 -2.80 -1.71 -510.695920 3 1 +4.2764 iter: 4 14:34:39 -3.34 -3.04 -510.763977 3 1 +4.4143 iter: 5 14:35:36 -3.77 -3.29 -510.765194 3 1 +4.4558 iter: 6 14:36:35 -4.27 -3.84 -510.766799 2 1 +4.4898 iter: 7 14:37:33 -4.77 -3.86 -510.766782 3 1 +4.4969 iter: 8 14:38:30 -5.26 -3.70 -510.766765 2 1 +4.5009 iter: 9 14:39:29 -5.50 -3.83 -510.767450 2 1 +4.5016 iter: 10 14:40:26 -6.01 -4.14 -510.766941 2 1 +4.5028 iter: 11 14:41:24 -6.08 -4.13 -510.767727 2 1 +4.5017 iter: 12 14:42:22 -6.29 -3.97 -510.767754 2 1 +4.5034 iter: 13 14:43:20 -6.42 -4.04 -510.766975 2 1 +4.5023 iter: 14 14:44:18 -6.73 -4.54 -510.767311 2 1 +4.5055 iter: 15 14:45:15 -7.24 -4.59 -510.767242 2 1 +4.5055 iter: 16 14:46:14 -7.45 -4.84 -510.767267 2 1 +4.5061 Converged after 16 iterations. Dipole moment: (-65.853966, -43.551000, -0.194560) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.503584) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003371) 1 O ( 0.000000, 0.000000, 0.026823) 2 O ( 0.000000, 0.000000, -0.011466) 3 O ( 0.000000, 0.000000, -0.011791) 4 O ( 0.000000, 0.000000, -0.024127) 5 O ( 0.000000, 0.000000, 0.000487) 6 O ( 0.000000, 0.000000, -0.000533) 7 O ( 0.000000, 0.000000, -0.000550) 8 O ( 0.000000, 0.000000, 0.011934) 9 O ( 0.000000, 0.000000, -0.015831) 10 O ( 0.000000, 0.000000, -0.000787) 11 O ( 0.000000, 0.000000, -0.004331) 12 O ( 0.000000, 0.000000, 0.142635) 13 O ( 0.000000, 0.000000, 0.099801) 14 O ( 0.000000, 0.000000, -0.000215) 15 O ( 0.000000, 0.000000, 0.024195) 16 O ( 0.000000, 0.000000, -0.011774) 17 O ( 0.000000, 0.000000, -0.011850) 18 O ( 0.000000, 0.000000, -0.004010) 19 O ( 0.000000, 0.000000, 0.000652) 20 O ( 0.000000, 0.000000, -0.000553) 21 O ( 0.000000, 0.000000, -0.000591) 22 O ( 0.000000, 0.000000, -0.011288) 23 O ( 0.000000, 0.000000, 0.052093) 24 O ( 0.000000, 0.000000, -0.003376) 25 O ( 0.000000, 0.000000, 0.000557) 26 O ( 0.000000, 0.000000, -0.031386) 27 O ( 0.000000, 0.000000, 0.014131) 28 O ( 0.000000, 0.000000, -0.000257) 29 O ( 0.000000, 0.000000, 0.024216) 30 O ( 0.000000, 0.000000, -0.011476) 31 O ( 0.000000, 0.000000, -0.011801) 32 O ( 0.000000, 0.000000, -0.004071) 33 O ( 0.000000, 0.000000, 0.000723) 34 O ( 0.000000, 0.000000, -0.000571) 35 O ( 0.000000, 0.000000, -0.000603) 36 O ( 0.000000, 0.000000, -0.011971) 37 O ( 0.000000, 0.000000, 0.052370) 38 O ( 0.000000, 0.000000, -0.000776) 39 O ( 0.000000, 0.000000, -0.004267) 40 O ( 0.000000, 0.000000, -0.032139) 41 O ( 0.000000, 0.000000, 0.100381) 42 O ( 0.000000, 0.000000, 0.060924) 43 O ( 0.000000, 0.000000, 0.138053) 44 O ( 0.000000, 0.000000, 0.139488) 45 O ( 0.000000, 0.000000, 0.139575) 46 Ru ( 0.000000, 0.000000, -0.177921) 47 Ru ( 0.000000, 0.000000, 0.571518) 48 Ru ( 0.000000, 0.000000, -0.054772) 49 Ru ( 0.000000, 0.000000, 0.046715) 50 Ru ( 0.000000, 0.000000, -0.074639) 51 Ru ( 0.000000, 0.000000, -0.135165) 52 Ru ( 0.000000, 0.000000, -0.039379) 53 Ru ( 0.000000, 0.000000, 0.515206) 54 Ru ( 0.000000, 0.000000, -0.172906) 55 Ru ( 0.000000, 0.000000, 0.576784) 56 Ru ( 0.000000, 0.000000, -0.069536) 57 Ru ( 0.000000, 0.000000, 0.018682) 58 Ru ( 0.000000, 0.000000, 0.040915) 59 Ru ( 0.000000, 0.000000, -0.083594) 60 Ru ( 0.000000, 0.000000, -0.756256) 61 Ru ( 0.000000, 0.000000, -0.173415) 62 Ru ( 0.000000, 0.000000, 0.572362) 63 Ru ( 0.000000, 0.000000, -0.069255) 64 Ru ( 0.000000, 0.000000, 0.046564) 65 Ru ( 0.000000, 0.000000, 0.040992) 66 Ru ( 0.000000, 0.000000, -0.134810) 67 Ru ( 0.000000, 0.000000, 0.525078) 68 O ( 0.000000, 0.000000, -0.039384) 69 Ni ( 0.000000, 0.000000, 1.128593) 70 Ni ( 0.000000, 0.000000, 1.126795) 71 O ( 0.000000, 0.000000, 0.060140) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +398.533886 Potential: -549.802864 External: +0.000000 XC: -381.514398 Entropy (-ST): -1.597800 Local: +22.815009 -------------------------- Free energy: -511.566167 Extrapolated: -510.767267 Dipole-layer corrected work functions: 5.648086, 6.238365 eV Spin contamination: 2.512483 electrons Fermi level: -5.94323 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.17614 0.30375 -5.89305 0.12571 0 335 -6.11012 0.28048 -5.84267 0.08928 0 336 -6.05139 0.24893 -5.83365 0.08351 0 337 -5.99356 0.20775 -5.81048 0.06986 1 334 -6.11430 0.28231 -5.94212 0.16574 1 335 -6.07572 0.26334 -5.84689 0.09207 1 336 -6.03485 0.23809 -5.81175 0.07057 1 337 -5.99678 0.21026 -5.73340 0.03642 No gap Forces in eV/Ang: 0 O 0.00155 -0.00525 -0.31588 1 O 0.00139 0.00295 0.44764 2 O -0.46741 -0.00435 -0.66736 3 O 0.46595 -0.00268 -0.66666 4 O -0.00372 -0.00522 0.01571 5 O -0.02216 -0.03115 0.43354 6 O -0.01397 0.00371 -0.07135 7 O 0.01304 0.01220 -0.06738 8 O -0.00964 -0.01443 0.02674 9 O 0.00687 0.00026 -0.03701 10 O -0.00106 -0.00237 0.00463 11 O 0.00572 0.00238 0.01317 12 O -0.04386 0.00584 0.03858 13 O -0.00980 -0.01480 0.01590 14 O 0.00363 0.00481 -0.32790 15 O 0.00087 0.01177 0.40083 16 O -0.47261 -0.00006 -0.66879 17 O 0.47250 -0.00006 -0.66407 18 O -0.00249 -0.00038 0.02731 19 O -0.01245 -0.09792 0.35603 20 O -0.06782 -0.00592 -0.04314 21 O 0.06479 -0.00578 -0.03659 22 O -0.00482 -0.01578 0.00252 23 O 0.00134 0.01508 0.00186 24 O 0.01843 -0.00037 0.01851 25 O 0.00131 -0.00163 0.02177 26 O 0.01898 -0.03624 -0.00224 27 O -0.02012 -0.01036 0.00286 28 O 0.00358 -0.01525 -0.32888 29 O 0.00063 -0.00725 0.40081 30 O -0.46747 0.00402 -0.66744 31 O 0.46593 0.00235 -0.66679 32 O -0.00415 -0.00766 0.02720 33 O -0.01317 0.03522 0.34836 34 O -0.01363 -0.01389 -0.07129 35 O 0.01261 -0.02287 -0.06725 36 O 0.01243 -0.00437 0.01066 37 O 0.00135 -0.00934 0.00696 38 O -0.00417 0.00241 0.00933 39 O 0.00547 0.00100 0.00540 40 O 0.03200 0.01565 -0.00279 41 O -0.00451 -0.02537 0.02033 42 O 0.00997 -0.02145 -0.00707 43 O -0.00005 0.00124 1.53107 44 O 0.00066 0.00234 1.51305 45 O 0.00071 0.00039 1.51306 46 Ru 0.00133 -0.00009 1.62835 47 Ru 0.00032 0.01816 -2.46756 48 Ru -0.00255 -0.01359 0.08613 49 Ru -0.01428 0.05679 -0.32803 50 Ru 0.00216 -0.00067 0.01093 51 Ru -0.00281 0.00393 -0.00321 52 Ru -0.01830 -0.00963 0.01870 53 Ru 0.04816 -0.04252 0.00611 54 Ru -0.00014 0.00544 1.64119 55 Ru -0.00280 -0.00058 -2.44035 56 Ru 0.01033 -0.08478 0.26926 57 Ru -0.02189 0.00713 -0.29899 58 Ru 0.00720 0.00153 -0.00184 59 Ru -0.00270 0.00144 -0.00113 60 Ru -0.01345 -0.01636 0.02798 61 Ru -0.00018 -0.00554 1.64150 62 Ru 0.00041 -0.01904 -2.46868 63 Ru 0.01102 0.05648 0.26170 64 Ru -0.01397 -0.03965 -0.32979 65 Ru 0.00719 -0.00490 0.00074 66 Ru -0.00485 -0.00606 -0.00089 67 Ru 0.05328 0.01186 0.00638 68 O 0.02736 0.00240 -0.00259 69 Ni 0.01082 -0.01459 0.00069 70 Ni 0.00946 -0.00673 -0.00517 71 O 0.00520 0.03896 0.01026 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru 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 3.198550 -0.007422 20.146861 ( 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 0.038210 -0.009760 23.382924 ( 0.0000, 0.0000, 0.0000) 9 O 3.219389 -0.010705 22.744183 ( 0.0000, 0.0000, 0.0000) 10 O 1.240543 1.545162 21.422245 ( 0.0000, 0.0000, 0.0000) 11 O 5.151801 1.539149 21.420931 ( 0.0000, 0.0000, 0.0000) 12 O 0.129023 -0.012915 25.834894 ( 0.0000, 0.0000, 0.0000) 13 O 4.485605 1.493410 24.805318 ( 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 3.197084 3.091465 20.162559 ( 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 -0.029732 3.124165 23.405605 ( 0.0000, 0.0000, 0.0000) 23 O 3.172100 3.088170 22.594495 ( 0.0000, 0.0000, 0.0000) 24 O 1.235031 4.653552 21.403121 ( 0.0000, 0.0000, 0.0000) 25 O 5.153862 4.653455 21.410569 ( 0.0000, 0.0000, 0.0000) 26 O 0.132794 3.160606 25.800043 ( 0.0000, 0.0000, 0.0000) 27 O 4.175404 4.652658 24.837462 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197325 6.220182 20.161873 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.025417 6.174630 23.404714 ( 0.0000, 0.0000, 0.0000) 37 O 3.171625 6.221180 22.595281 ( 0.0000, 0.0000, 0.0000) 38 O 1.240754 7.759731 21.421992 ( 0.0000, 0.0000, 0.0000) 39 O 5.152977 7.765519 21.420341 ( 0.0000, 0.0000, 0.0000) 40 O 0.138345 6.138664 25.800349 ( 0.0000, 0.0000, 0.0000) 41 O 4.485498 7.813933 24.805938 ( 0.0000, 0.0000, 0.0000) 42 O 2.031600 7.774122 24.742443 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002587 -0.008955 21.418912 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196349 1.498892 21.454674 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.242038 -0.008811 25.073069 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.045259 1.529211 24.699263 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001020 3.100590 21.423022 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193627 4.654942 21.402631 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.301700 4.652419 24.773787 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000408 6.206928 21.422420 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196842 7.808362 21.454303 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.045142 7.775617 24.698358 ( 0.0000, 0.0000, 0.0000) 68 O 3.160732 -0.010737 26.758693 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.243845 6.290271 24.480638 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.243524 3.018320 24.480847 ( 0.0000, 0.0000, 2.8000) 71 O 2.031584 1.533311 24.745633 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:48:24 -3.12 +inf -510.800550 3 1 +4.4878 iter: 2 14:49:23 -2.87 -2.80 -514.545366 3 1 +3.6453 iter: 3 14:50:21 -2.82 -1.83 -510.688959 3 1 +4.1674 iter: 4 14:51:20 -3.50 -3.17 -510.754005 3 1 +4.3811 iter: 5 14:52:17 -3.90 -3.46 -510.765636 3 1 +4.4925 iter: 6 14:53:16 -4.29 -3.49 -510.767096 3 1 +4.5037 iter: 7 14:54:14 -4.85 -3.74 -510.767446 2 1 +4.5095 iter: 8 14:55:11 -5.40 -3.92 -510.768760 2 1 +4.5159 iter: 9 14:56:10 -5.77 -3.85 -510.767531 2 1 +4.5200 iter: 10 14:57:08 -5.92 -3.75 -510.767814 2 1 +4.5164 iter: 11 14:58:06 -5.88 -4.12 -510.768283 2 1 +4.5226 iter: 12 14:59:05 -6.21 -4.17 -510.768007 2 1 +4.5193 iter: 13 15:00:02 -6.42 -4.23 -510.767806 2 1 +4.5225 iter: 14 15:01:01 -6.71 -4.45 -510.768040 2 1 +4.5235 iter: 15 15:01:59 -7.16 -4.53 -510.767901 2 1 +4.5242 iter: 16 15:02:57 -7.57 -4.64 -510.767997 2 1 +4.5240 Converged after 16 iterations. Dipole moment: (-66.061335, -43.339302, -0.194262) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.519076) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003437) 1 O ( 0.000000, 0.000000, 0.026869) 2 O ( 0.000000, 0.000000, -0.011466) 3 O ( 0.000000, 0.000000, -0.011789) 4 O ( 0.000000, 0.000000, -0.024252) 5 O ( 0.000000, 0.000000, 0.000421) 6 O ( 0.000000, 0.000000, -0.000521) 7 O ( 0.000000, 0.000000, -0.000542) 8 O ( 0.000000, 0.000000, 0.012848) 9 O ( 0.000000, 0.000000, -0.016116) 10 O ( 0.000000, 0.000000, -0.000755) 11 O ( 0.000000, 0.000000, -0.004318) 12 O ( 0.000000, 0.000000, 0.142677) 13 O ( 0.000000, 0.000000, 0.100358) 14 O ( 0.000000, 0.000000, -0.000194) 15 O ( 0.000000, 0.000000, 0.024184) 16 O ( 0.000000, 0.000000, -0.011743) 17 O ( 0.000000, 0.000000, -0.011810) 18 O ( 0.000000, 0.000000, -0.004027) 19 O ( 0.000000, 0.000000, 0.000705) 20 O ( 0.000000, 0.000000, -0.000572) 21 O ( 0.000000, 0.000000, -0.000603) 22 O ( 0.000000, 0.000000, -0.011437) 23 O ( 0.000000, 0.000000, 0.052079) 24 O ( 0.000000, 0.000000, -0.003279) 25 O ( 0.000000, 0.000000, 0.000539) 26 O ( 0.000000, 0.000000, -0.030687) 27 O ( 0.000000, 0.000000, 0.014885) 28 O ( 0.000000, 0.000000, -0.000241) 29 O ( 0.000000, 0.000000, 0.024199) 30 O ( 0.000000, 0.000000, -0.011477) 31 O ( 0.000000, 0.000000, -0.011800) 32 O ( 0.000000, 0.000000, -0.004078) 33 O ( 0.000000, 0.000000, 0.000787) 34 O ( 0.000000, 0.000000, -0.000559) 35 O ( 0.000000, 0.000000, -0.000596) 36 O ( 0.000000, 0.000000, -0.012152) 37 O ( 0.000000, 0.000000, 0.052315) 38 O ( 0.000000, 0.000000, -0.000735) 39 O ( 0.000000, 0.000000, -0.004240) 40 O ( 0.000000, 0.000000, -0.031515) 41 O ( 0.000000, 0.000000, 0.101006) 42 O ( 0.000000, 0.000000, 0.060812) 43 O ( 0.000000, 0.000000, 0.137807) 44 O ( 0.000000, 0.000000, 0.139268) 45 O ( 0.000000, 0.000000, 0.139344) 46 Ru ( 0.000000, 0.000000, -0.179244) 47 Ru ( 0.000000, 0.000000, 0.570676) 48 Ru ( 0.000000, 0.000000, -0.053939) 49 Ru ( 0.000000, 0.000000, 0.046829) 50 Ru ( 0.000000, 0.000000, -0.074621) 51 Ru ( 0.000000, 0.000000, -0.137245) 52 Ru ( 0.000000, 0.000000, -0.039510) 53 Ru ( 0.000000, 0.000000, 0.520443) 54 Ru ( 0.000000, 0.000000, -0.172512) 55 Ru ( 0.000000, 0.000000, 0.575632) 56 Ru ( 0.000000, 0.000000, -0.069657) 57 Ru ( 0.000000, 0.000000, 0.018557) 58 Ru ( 0.000000, 0.000000, 0.042237) 59 Ru ( 0.000000, 0.000000, -0.083677) 60 Ru ( 0.000000, 0.000000, -0.758582) 61 Ru ( 0.000000, 0.000000, -0.173008) 62 Ru ( 0.000000, 0.000000, 0.571342) 63 Ru ( 0.000000, 0.000000, -0.069395) 64 Ru ( 0.000000, 0.000000, 0.046764) 65 Ru ( 0.000000, 0.000000, 0.042195) 66 Ru ( 0.000000, 0.000000, -0.137316) 67 Ru ( 0.000000, 0.000000, 0.529356) 68 O ( 0.000000, 0.000000, -0.038966) 69 Ni ( 0.000000, 0.000000, 1.130757) 70 Ni ( 0.000000, 0.000000, 1.129037) 71 O ( 0.000000, 0.000000, 0.060069) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +398.325125 Potential: -549.643279 External: +0.000000 XC: -381.472326 Entropy (-ST): -1.597866 Local: +22.821416 -------------------------- Free energy: -511.566930 Extrapolated: -510.767997 Dipole-layer corrected work functions: 5.647882, 6.237255 eV Spin contamination: 2.517621 electrons Fermi level: -5.94257 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.17493 0.30361 -5.89248 0.12577 0 335 -6.11014 0.28078 -5.84097 0.08860 0 336 -6.05183 0.24962 -5.83293 0.08347 0 337 -5.99375 0.20841 -5.81017 0.07005 1 334 -6.11414 0.28252 -5.94184 0.16606 1 335 -6.07628 0.26400 -5.84543 0.09153 1 336 -6.03443 0.23825 -5.81116 0.07060 1 337 -5.99642 0.21049 -5.73349 0.03667 No gap Forces in eV/Ang: 0 O 0.00149 -0.00535 -0.31563 1 O 0.00135 0.00312 0.44612 2 O -0.46647 -0.00447 -0.66685 3 O 0.46502 -0.00273 -0.66609 4 O -0.00270 0.00107 0.01573 5 O -0.02152 -0.03079 0.43458 6 O -0.01456 0.00424 -0.06946 7 O 0.01327 0.01235 -0.06655 8 O -0.00140 -0.02176 0.01769 9 O 0.00559 0.00152 -0.02842 10 O 0.00191 -0.00325 0.01388 11 O 0.01091 0.00840 0.02325 12 O 0.00555 0.02353 0.00945 13 O -0.01695 -0.00967 0.01500 14 O 0.00363 0.00404 -0.32790 15 O 0.00119 0.01152 0.40098 16 O -0.47167 -0.00009 -0.66830 17 O 0.47166 -0.00006 -0.66346 18 O 0.00202 0.00495 0.01794 19 O -0.01320 -0.09586 0.36218 20 O -0.06867 -0.00585 -0.04006 21 O 0.06526 -0.00575 -0.03532 22 O -0.01780 -0.00907 0.00777 23 O 0.00208 0.01958 -0.01367 24 O 0.01089 -0.00265 0.01681 25 O 0.00649 -0.00237 0.02352 26 O -0.00104 -0.01340 0.00058 27 O 0.03645 -0.01107 -0.00891 28 O 0.00361 -0.01425 -0.32890 29 O 0.00098 -0.00704 0.40084 30 O -0.46652 0.00417 -0.66694 31 O 0.46500 0.00243 -0.66620 32 O 0.00049 -0.01512 0.01178 33 O -0.01385 0.03324 0.35617 34 O -0.01387 -0.01524 -0.07039 35 O 0.01242 -0.02382 -0.06742 36 O -0.00074 0.00139 0.01155 37 O 0.00119 -0.02054 -0.00995 38 O -0.00131 0.00122 0.01741 39 O 0.00902 -0.00575 0.01625 40 O 0.00873 0.02702 0.00008 41 O -0.01175 -0.02741 0.02638 42 O -0.02459 -0.02732 0.00223 43 O -0.00011 0.00124 1.53113 44 O 0.00071 0.00251 1.51291 45 O 0.00074 0.00042 1.51301 46 Ru 0.00129 -0.00006 1.62853 47 Ru 0.00021 0.01743 -2.46731 48 Ru -0.00219 -0.01505 0.07876 49 Ru -0.01399 0.05799 -0.32495 50 Ru -0.00356 -0.00026 0.01561 51 Ru 0.00462 0.01138 -0.00711 52 Ru 0.02796 -0.00584 0.01478 53 Ru 0.06155 -0.02783 -0.01197 54 Ru -0.00010 0.00504 1.64136 55 Ru -0.00312 -0.00068 -2.43944 56 Ru 0.00924 -0.08468 0.27524 57 Ru -0.02164 0.00711 -0.29446 58 Ru 0.00421 0.00316 -0.00126 59 Ru -0.00381 0.00131 0.00350 60 Ru -0.01777 -0.01254 0.01373 61 Ru -0.00015 -0.00518 1.64168 62 Ru 0.00033 -0.01824 -2.46820 63 Ru 0.00987 0.05653 0.26842 64 Ru -0.01364 -0.04104 -0.32609 65 Ru 0.00396 -0.00500 0.00120 66 Ru 0.00083 -0.01093 -0.00468 67 Ru 0.06767 0.00694 -0.00363 68 O 0.02063 -0.00364 0.00830 69 Ni -0.01890 -0.00260 0.01129 70 Ni -0.01791 -0.01446 0.00331 71 O -0.01844 0.04012 0.02250 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni Ou O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru 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 3.198510 -0.007354 20.147620 ( 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 0.038211 -0.010089 23.383241 ( 0.0000, 0.0000, 0.0000) 9 O 3.219403 -0.010629 22.743520 ( 0.0000, 0.0000, 0.0000) 10 O 1.240595 1.545134 21.422632 ( 0.0000, 0.0000, 0.0000) 11 O 5.152084 1.539317 21.421610 ( 0.0000, 0.0000, 0.0000) 12 O 0.130252 -0.012477 25.834059 ( 0.0000, 0.0000, 0.0000) 13 O 4.485295 1.493234 24.805871 ( 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 3.197185 3.091508 20.163028 ( 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 -0.030318 3.123995 23.405384 ( 0.0000, 0.0000, 0.0000) 23 O 3.171845 3.088882 22.594582 ( 0.0000, 0.0000, 0.0000) 24 O 1.235411 4.653533 21.403449 ( 0.0000, 0.0000, 0.0000) 25 O 5.154009 4.653429 21.411018 ( 0.0000, 0.0000, 0.0000) 26 O 0.132386 3.160448 25.799679 ( 0.0000, 0.0000, 0.0000) 27 O 4.175368 4.652621 24.836214 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197373 6.219965 20.162248 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.025685 6.174695 23.404545 ( 0.0000, 0.0000, 0.0000) 37 O 3.171405 6.220500 22.595394 ( 0.0000, 0.0000, 0.0000) 38 O 1.240733 7.759751 21.422434 ( 0.0000, 0.0000, 0.0000) 39 O 5.153170 7.765448 21.420840 ( 0.0000, 0.0000, 0.0000) 40 O 0.137961 6.139484 25.799985 ( 0.0000, 0.0000, 0.0000) 41 O 4.485374 7.813564 24.806651 ( 0.0000, 0.0000, 0.0000) 42 O 2.031515 7.772945 24.742544 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002621 -0.008950 21.419228 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196455 1.499298 21.454795 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.242316 -0.008842 25.072993 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.046163 1.528904 24.698711 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000802 3.100681 21.422908 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193690 4.654977 21.402798 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.302108 4.652333 24.773627 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000210 6.206831 21.422321 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196848 7.808027 21.454435 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.046201 7.775724 24.697911 ( 0.0000, 0.0000, 0.0000) 68 O 3.161105 -0.010770 26.758638 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.243172 6.289499 24.480763 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.242717 3.019045 24.480864 ( 0.0000, 0.0000, 2.8000) 71 O 2.031469 1.535045 24.746063 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:05:08 -4.19 +inf -510.777051 3 1 +4.5552 iter: 2 15:06:07 -3.47 -3.06 -511.858885 3 1 +4.0202 iter: 3 15:07:05 -3.35 -2.09 -510.737951 3 1 +4.2682 iter: 4 15:08:04 -4.07 -3.31 -510.761963 3 1 +4.4294 iter: 5 15:09:01 -4.36 -3.69 -510.766221 2 1 +4.4895 iter: 6 15:10:00 -4.71 -4.09 -510.767526 2 1 +4.5110 iter: 7 15:10:58 -5.22 -4.34 -510.768220 2 1 +4.5178 iter: 8 15:11:55 -5.68 -4.26 -510.768176 2 1 +4.5225 iter: 9 15:12:54 -6.18 -4.41 -510.768917 2 1 +4.5269 iter: 10 15:13:51 -6.63 -4.19 -510.768359 2 1 +4.5242 iter: 11 15:14:49 -6.78 -4.49 -510.768404 2 1 +4.5258 iter: 12 15:15:47 -6.82 -4.66 -510.768476 2 1 +4.5272 iter: 13 15:16:45 -7.26 -4.68 -510.768583 2 1 +4.5264 iter: 14 15:17:43 -7.64 -4.85 -510.768526 2 1 +4.5272 Converged after 14 iterations. Dipole moment: (-66.102500, -43.357205, -0.193818) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.524570) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003517) 1 O ( 0.000000, 0.000000, 0.026928) 2 O ( 0.000000, 0.000000, -0.011603) 3 O ( 0.000000, 0.000000, -0.011928) 4 O ( 0.000000, 0.000000, -0.024272) 5 O ( 0.000000, 0.000000, 0.000430) 6 O ( 0.000000, 0.000000, -0.000518) 7 O ( 0.000000, 0.000000, -0.000539) 8 O ( 0.000000, 0.000000, 0.013188) 9 O ( 0.000000, 0.000000, -0.016337) 10 O ( 0.000000, 0.000000, -0.000754) 11 O ( 0.000000, 0.000000, -0.004339) 12 O ( 0.000000, 0.000000, 0.143928) 13 O ( 0.000000, 0.000000, 0.100815) 14 O ( 0.000000, 0.000000, -0.000217) 15 O ( 0.000000, 0.000000, 0.024227) 16 O ( 0.000000, 0.000000, -0.011856) 17 O ( 0.000000, 0.000000, -0.011921) 18 O ( 0.000000, 0.000000, -0.004031) 19 O ( 0.000000, 0.000000, 0.000732) 20 O ( 0.000000, 0.000000, -0.000569) 21 O ( 0.000000, 0.000000, -0.000601) 22 O ( 0.000000, 0.000000, -0.011537) 23 O ( 0.000000, 0.000000, 0.052017) 24 O ( 0.000000, 0.000000, -0.003291) 25 O ( 0.000000, 0.000000, 0.000557) 26 O ( 0.000000, 0.000000, -0.030317) 27 O ( 0.000000, 0.000000, 0.014795) 28 O ( 0.000000, 0.000000, -0.000268) 29 O ( 0.000000, 0.000000, 0.024240) 30 O ( 0.000000, 0.000000, -0.011615) 31 O ( 0.000000, 0.000000, -0.011939) 32 O ( 0.000000, 0.000000, -0.004088) 33 O ( 0.000000, 0.000000, 0.000804) 34 O ( 0.000000, 0.000000, -0.000556) 35 O ( 0.000000, 0.000000, -0.000592) 36 O ( 0.000000, 0.000000, -0.012195) 37 O ( 0.000000, 0.000000, 0.052260) 38 O ( 0.000000, 0.000000, -0.000730) 39 O ( 0.000000, 0.000000, -0.004260) 40 O ( 0.000000, 0.000000, -0.031149) 41 O ( 0.000000, 0.000000, 0.101509) 42 O ( 0.000000, 0.000000, 0.060925) 43 O ( 0.000000, 0.000000, 0.137922) 44 O ( 0.000000, 0.000000, 0.139367) 45 O ( 0.000000, 0.000000, 0.139437) 46 Ru ( 0.000000, 0.000000, -0.181077) 47 Ru ( 0.000000, 0.000000, 0.571065) 48 Ru ( 0.000000, 0.000000, -0.053625) 49 Ru ( 0.000000, 0.000000, 0.047092) 50 Ru ( 0.000000, 0.000000, -0.075384) 51 Ru ( 0.000000, 0.000000, -0.138312) 52 Ru ( 0.000000, 0.000000, -0.039704) 53 Ru ( 0.000000, 0.000000, 0.527075) 54 Ru ( 0.000000, 0.000000, -0.173175) 55 Ru ( 0.000000, 0.000000, 0.575686) 56 Ru ( 0.000000, 0.000000, -0.069812) 57 Ru ( 0.000000, 0.000000, 0.018558) 58 Ru ( 0.000000, 0.000000, 0.042732) 59 Ru ( 0.000000, 0.000000, -0.084075) 60 Ru ( 0.000000, 0.000000, -0.762412) 61 Ru ( 0.000000, 0.000000, -0.173658) 62 Ru ( 0.000000, 0.000000, 0.571628) 63 Ru ( 0.000000, 0.000000, -0.069553) 64 Ru ( 0.000000, 0.000000, 0.047059) 65 Ru ( 0.000000, 0.000000, 0.042732) 66 Ru ( 0.000000, 0.000000, -0.138525) 67 Ru ( 0.000000, 0.000000, 0.535071) 68 O ( 0.000000, 0.000000, -0.039032) 69 Ni ( 0.000000, 0.000000, 1.131681) 70 Ni ( 0.000000, 0.000000, 1.129879) 71 O ( 0.000000, 0.000000, 0.060239) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +398.383153 Potential: -549.681296 External: +0.000000 XC: -381.488633 Entropy (-ST): -1.597648 Local: +22.817074 -------------------------- Free energy: -511.567350 Extrapolated: -510.768526 Dipole-layer corrected work functions: 5.648554, 6.236581 eV Spin contamination: 2.529028 electrons Fermi level: -5.94257 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.17505 0.30364 -5.89228 0.12562 0 335 -6.11053 0.28095 -5.84065 0.08840 0 336 -6.05233 0.24994 -5.83320 0.08364 0 337 -5.99396 0.20858 -5.80976 0.06982 1 334 -6.11396 0.28245 -5.94174 0.16598 1 335 -6.07623 0.26398 -5.84545 0.09155 1 336 -6.03462 0.23838 -5.81080 0.07040 1 337 -5.99640 0.21048 -5.73314 0.03655 No gap Forces in eV/Ang: 0 O 0.00156 -0.00536 -0.31700 1 O 0.00142 0.00312 0.44660 2 O -0.46651 -0.00430 -0.66755 3 O 0.46504 -0.00257 -0.66678 4 O -0.00118 0.00033 0.01029 5 O -0.02181 -0.03072 0.43816 6 O -0.01474 0.00390 -0.06875 7 O 0.01354 0.01253 -0.06564 8 O 0.00159 -0.01842 0.00857 9 O 0.00382 0.00123 -0.01506 10 O 0.00213 -0.00198 0.01147 11 O 0.00767 0.00563 0.01667 12 O -0.00120 0.01654 0.02325 13 O -0.01417 -0.00309 0.00616 14 O 0.00358 0.00395 -0.32916 15 O 0.00113 0.01153 0.40129 16 O -0.47178 -0.00007 -0.66906 17 O 0.47174 -0.00004 -0.66423 18 O 0.00184 0.00425 0.00694 19 O -0.01175 -0.09580 0.36125 20 O -0.06840 -0.00601 -0.04049 21 O 0.06507 -0.00598 -0.03520 22 O -0.01397 -0.00542 0.00713 23 O 0.00135 0.01148 -0.00687 24 O 0.00388 -0.00232 0.01180 25 O 0.00584 -0.00194 0.01481 26 O -0.00282 -0.00678 0.00326 27 O 0.02135 -0.01050 -0.00172 28 O 0.00360 -0.01414 -0.33002 29 O 0.00097 -0.00707 0.40122 30 O -0.46655 0.00399 -0.66764 31 O 0.46500 0.00226 -0.66690 32 O 0.00047 -0.01082 0.00106 33 O -0.01265 0.03304 0.35544 34 O -0.01439 -0.01472 -0.06912 35 O 0.01303 -0.02370 -0.06602 36 O 0.00258 -0.00048 0.01077 37 O 0.00078 -0.01178 -0.00445 38 O 0.00022 -0.00112 0.01316 39 O 0.00523 -0.00598 0.01138 40 O 0.00764 0.00858 -0.00179 41 O -0.00990 -0.02436 0.01895 42 O -0.01362 -0.01519 -0.00229 43 O -0.00010 0.00128 1.52888 44 O 0.00068 0.00259 1.51074 45 O 0.00071 0.00031 1.51086 46 Ru 0.00129 -0.00010 1.62753 47 Ru 0.00027 0.01777 -2.46865 48 Ru -0.00259 -0.01561 0.08807 49 Ru -0.01409 0.05798 -0.32570 50 Ru -0.00514 -0.00072 0.00434 51 Ru 0.00585 0.01094 -0.00421 52 Ru 0.01614 -0.00459 0.01249 53 Ru 0.02612 -0.00929 -0.00460 54 Ru -0.00008 0.00543 1.64059 55 Ru -0.00304 -0.00059 -2.44106 56 Ru 0.00891 -0.08420 0.27661 57 Ru -0.02179 0.00728 -0.29733 58 Ru 0.00398 0.00284 0.00166 59 Ru -0.00085 -0.00037 -0.00413 60 Ru 0.00974 -0.00562 0.01882 61 Ru -0.00012 -0.00552 1.64089 62 Ru 0.00037 -0.01866 -2.46963 63 Ru 0.00947 0.05618 0.26877 64 Ru -0.01383 -0.04109 -0.32672 65 Ru 0.00427 -0.00409 0.00297 66 Ru 0.00280 -0.01117 -0.00424 67 Ru 0.03031 -0.00561 -0.00007 68 O 0.01694 -0.00466 0.00877 69 Ni -0.01059 0.00332 0.01102 70 Ni -0.00744 -0.01734 0.00492 71 O -0.00722 0.01675 0.01091 Writing to Ni-BD248-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 1.666 1.665 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 153.561 153.561 0.9% | Hamiltonian: 6.644 0.004 0.0% | Atomic: 0.005 0.005 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.006 0.006 0.0% | Communicate: 2.998 2.998 0.0% | Hartree integrate/restrict: 0.072 0.072 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 1.887 0.604 0.0% | Communicate bwd 0: 0.234 0.234 0.0% | Communicate bwd 1: 0.304 0.304 0.0% | Communicate fwd 0: 0.175 0.175 0.0% | Communicate fwd 1: 0.383 0.383 0.0% | fft: 0.089 0.089 0.0% | fft2: 0.098 0.098 0.0% | XC 3D grid: 1.665 1.665 0.0% | vbar: 0.006 0.006 0.0% | LCAO initialization: 46.988 4.127 0.0% | LCAO eigensolver: 23.124 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.576 6.576 0.0% | Orbital Layouts: 16.465 16.465 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.064 0.064 0.0% | LCAO to grid: 16.191 16.191 0.1% | Set positions (LCAO WFS): 3.546 2.865 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: 0.351 0.351 0.0% | mktci: 0.324 0.324 0.0% | Redistribute: 0.014 0.014 0.0% | SCF-cycle: 17312.523 8.151 0.0% | Davidson: 17014.825 3212.359 17.8% |------| Apply hamiltonian: 444.823 444.823 2.5% || Subspace diag: 2382.119 0.188 0.0% | calc_h_matrix: 966.766 621.279 3.5% || Apply hamiltonian: 345.487 345.487 1.9% || diagonalize: 175.721 175.721 1.0% | rotate_psi: 1239.442 1239.442 6.9% |--| calc. matrices: 6878.357 4703.204 26.1% |---------| Apply hamiltonian: 2175.153 2175.153 12.1% |----| diagonalize: 1621.525 1621.525 9.0% |---| rotate_psi: 2475.643 2475.643 13.8% |-----| Density: 39.526 0.010 0.0% | Atomic density matrices: 6.034 6.034 0.0% | Mix: 2.374 2.374 0.0% | Multipole moments: 0.284 0.284 0.0% | Pseudo density: 30.824 30.815 0.2% | Symmetrize density: 0.008 0.008 0.0% | Hamiltonian: 184.994 0.122 0.0% | Atomic: 0.152 0.150 0.0% | XC Correction: 0.002 0.002 0.0% | Calculate atomic Hamiltonians: 0.178 0.178 0.0% | Communicate: 85.850 85.850 0.5% | Hartree integrate/restrict: 2.140 2.140 0.0% | Poisson: 48.439 17.528 0.1% | Communicate bwd 0: 6.679 6.679 0.0% | Communicate bwd 1: 7.144 7.144 0.0% | Communicate fwd 0: 5.085 5.085 0.0% | Communicate fwd 1: 6.750 6.750 0.0% | fft: 2.485 2.485 0.0% | fft2: 2.768 2.768 0.0% | XC 3D grid: 47.961 47.961 0.3% | vbar: 0.151 0.151 0.0% | Orthonormalize: 65.028 0.013 0.0% | calc_s_matrix: 10.311 10.311 0.1% | inverse-cholesky: 33.149 33.149 0.2% | projections: 0.002 0.002 0.0% | rotate_psi_s: 21.553 21.553 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 475.580 475.580 2.6% || ------------------------------------------------------------------- Total: 17996.977 100.0% Memory usage: 492.76 MiB Date: Fri Jun 10 15:18:01 2022