___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node421.cluster Date: Thu Jun 16 01:35:25 2022 Arch: x86_64 Pid: 16558 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2810497.861378 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.57 MiB Calculator: 229.67 MiB Density: 6.58 MiB Arrays: 2.10 MiB Localized functions: 3.90 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 221.27 MiB Arrays psit_nG: 145.20 MiB Eigensolver: 75.02 MiB Projections: 0.50 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 72 Number of atomic orbitals: 1314 Number of bands in calculation: 413 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 413 bands from LCAO basis set Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197716 0.002179 20.151778 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001339 0.044394 23.356717 ( 0.0000, 0.0000, 0.0000) 9 O 3.197727 0.002319 22.720411 ( 0.0000, 0.0000, 0.0000) 10 O 1.240001 1.550511 21.413756 ( 0.0000, 0.0000, 0.0000) 11 O 5.155343 1.550756 21.413512 ( 0.0000, 0.0000, 0.0000) 12 O 0.000289 0.052084 25.847487 ( 0.0000, 0.0000, 0.0000) 13 O 4.405313 1.526987 24.731715 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197657 3.105316 20.161406 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000497 3.084682 23.382851 ( 0.0000, 0.0000, 0.0000) 23 O 3.197789 3.091673 22.587318 ( 0.0000, 0.0000, 0.0000) 24 O 1.233815 4.654516 21.419245 ( 0.0000, 0.0000, 0.0000) 25 O 5.161620 4.654592 21.418892 ( 0.0000, 0.0000, 0.0000) 26 O -0.000495 3.108489 25.779260 ( 0.0000, 0.0000, 0.0000) 27 O 4.413748 4.664711 24.751892 ( 0.0000, 0.0000, 0.0000) 28 O 1.980956 4.664697 24.751778 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197620 6.217902 20.159853 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000292 6.198877 23.387316 ( 0.0000, 0.0000, 0.0000) 38 O 3.197653 6.227935 22.582166 ( 0.0000, 0.0000, 0.0000) 39 O 1.249250 7.775281 21.421023 ( 0.0000, 0.0000, 0.0000) 40 O 5.146021 7.774926 21.420804 ( 0.0000, 0.0000, 0.0000) 41 O 4.400873 7.750525 24.713470 ( 0.0000, 0.0000, 0.0000) 42 O 1.992433 7.749607 24.712507 ( 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 -0.000179 -0.009009 21.446580 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197703 1.519261 21.459768 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196373 -0.067120 25.021957 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000883 1.513989 24.708469 ( 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 0.000001 3.101553 21.441103 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197707 4.660132 21.419468 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000368 4.749605 24.792369 ( 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 -0.000007 6.219513 21.458046 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197647 7.807094 21.455233 ( 0.0000, 0.0000, 0.0000) 67 O 3.194842 -0.008585 26.698976 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197256 6.190166 24.526480 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197192 3.104266 24.569537 ( 0.0000, 0.0000, 2.8000) 70 O 1.988046 1.527636 24.729303 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000653 7.801996 24.663233 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:37:27 +0.44 +inf -642.040747 2 1 +0.4502 iter: 2 01:38:30 -0.23 -1.12 -646.257932 37 1 +0.0204 iter: 3 01:39:33 -0.14 -1.10 -886.768000 37 1 +5.3060 iter: 4 01:40:36 -0.82 -0.85 -595.011717 37 1 +1.4686 iter: 5 01:41:40 -0.48 -1.16 -600.974445 36 1 +1.0655 iter: 6 01:42:42 -0.48 -1.19 -560.315701 38 1 +0.0425 iter: 7 01:43:45 -1.36 -1.23 -509.205605 37 1 +3.5475 iter: 8 01:44:48 -1.73 -1.51 -511.714599 3 1 +3.7221 iter: 9 01:45:51 -2.15 -1.49 -508.699016 3 1 +3.3079 iter: 10 01:46:54 -2.10 -1.54 -508.718380 4 1 +3.2570 iter: 11 01:47:57 -1.86 -1.59 -516.377427 3 1 +6.0481 iter: 12 01:49:00 -1.69 -1.52 -513.609083 36 1 +2.2507 iter: 13 01:50:03 -1.99 -1.56 -510.205999 4 1 +2.5368 iter: 14 01:51:06 -2.12 -1.67 -508.462990 35 1 +3.3392 iter: 15 01:52:09 -2.30 -1.79 -507.772212 4 1 +3.6487 iter: 16 01:53:12 -2.38 -1.97 -508.340865 3 1 +3.4486 iter: 17 01:54:15 -2.49 -1.98 -511.348879 3 1 +3.0557 iter: 18 01:55:18 -2.86 -1.75 -507.743494 3 1 +3.3289 iter: 19 01:56:21 -2.87 -2.16 -507.811849 3 1 +3.2500 iter: 20 01:57:24 -2.92 -2.25 -508.400489 2 1 +3.1547 iter: 21 01:58:27 -3.21 -2.04 -507.848680 3 1 +3.2430 iter: 22 01:59:30 -3.30 -2.23 -507.884699 3 1 +3.1571 iter: 23 02:00:33 -3.18 -2.21 -507.773408 4 1 +3.0591 iter: 24 02:01:36 -3.25 -2.37 -507.609209 3 1 +3.1816 iter: 25 02:02:39 -3.33 -2.49 -507.564249 3 1 +3.1630 iter: 26 02:03:42 -3.52 -2.64 -507.581718 3 1 +3.1214 iter: 27 02:04:45 -3.92 -2.70 -507.564991 3 1 +3.1340 iter: 28 02:05:48 -4.03 -2.76 -507.576300 3 1 +3.1222 iter: 29 02:06:51 -4.04 -2.85 -507.595216 3 1 +3.0607 iter: 30 02:07:54 -4.65 -2.85 -507.586504 2 1 +3.0766 iter: 31 02:08:56 -4.66 -2.96 -507.584326 2 1 +3.0776 iter: 32 02:10:00 -4.89 -2.96 -507.599103 3 1 +3.0573 iter: 33 02:11:02 -4.68 -3.00 -507.595219 3 1 +3.0248 iter: 34 02:12:07 -4.70 -3.12 -507.600656 3 1 +3.0206 iter: 35 02:13:12 -4.84 -3.20 -507.605358 2 1 +2.9952 iter: 36 02:14:15 -4.81 -3.23 -507.619006 3 1 +2.9710 iter: 37 02:15:18 -4.91 -3.46 -507.616023 2 1 +2.9741 iter: 38 02:16:21 -5.20 -3.39 -507.618015 2 1 +2.9713 iter: 39 02:17:24 -5.44 -3.71 -507.619809 2 1 +2.9673 iter: 40 02:18:26 -5.67 -3.81 -507.621295 3 1 +2.9713 iter: 41 02:19:30 -5.76 -3.81 -507.622706 2 1 +2.9690 iter: 42 02:20:32 -5.69 -3.85 -507.626977 3 1 +2.9702 iter: 43 02:21:35 -5.69 -3.92 -507.628009 2 1 +2.9768 iter: 44 02:22:38 -5.71 -3.93 -507.631055 2 1 +2.9794 iter: 45 02:23:41 -5.54 -3.99 -507.635298 2 1 +2.9823 iter: 46 02:24:44 -5.61 -4.05 -507.636805 2 1 +2.9940 iter: 47 02:25:47 -5.72 -4.00 -507.638719 2 1 +3.0035 iter: 48 02:26:50 -5.89 -3.94 -507.638044 2 1 +3.0091 iter: 49 02:27:53 -5.98 -3.96 -507.642570 2 1 +3.0121 iter: 50 02:28:55 -5.37 -3.96 -507.650424 2 1 +3.0324 iter: 51 02:29:58 -5.25 -4.17 -507.653485 2 1 +3.0563 iter: 52 02:31:01 -5.38 -4.05 -507.655668 2 1 +3.0720 iter: 53 02:32:04 -5.64 -3.94 -507.655612 2 1 +3.0818 iter: 54 02:33:07 -5.79 -3.82 -507.652961 2 1 +3.0799 iter: 55 02:34:10 -6.39 -3.93 -507.655580 2 1 +3.0830 iter: 56 02:35:12 -5.59 -4.03 -507.662708 3 1 +3.1105 iter: 57 02:36:15 -5.42 -3.89 -507.665875 3 1 +3.1058 iter: 58 02:37:18 -5.41 -3.75 -507.670590 2 1 +3.1336 iter: 59 02:38:21 -5.56 -3.76 -507.668809 2 1 +3.1563 iter: 60 02:39:24 -5.93 -3.59 -507.667627 2 1 +3.1545 iter: 61 02:40:26 -5.84 -3.59 -507.673363 2 1 +3.1726 iter: 62 02:41:30 -5.26 -3.71 -507.682174 2 1 +3.1938 iter: 63 02:42:33 -5.13 -3.88 -507.687725 2 1 +3.2213 iter: 64 02:43:35 -5.16 -3.69 -507.692507 2 1 +3.2461 iter: 65 02:44:38 -5.35 -3.89 -507.695886 2 1 +3.2640 iter: 66 02:45:41 -5.76 -3.92 -507.694521 2 1 +3.2674 iter: 67 02:46:44 -5.76 -3.84 -507.691288 2 1 +3.2785 iter: 68 02:47:47 -6.04 -3.90 -507.691164 2 1 +3.2965 iter: 69 02:48:50 -5.90 -3.93 -507.694964 2 1 +3.3155 iter: 70 02:49:53 -5.85 -3.92 -507.697093 2 1 +3.3497 iter: 71 02:50:56 -5.71 -3.87 -507.699157 2 1 +3.3746 iter: 72 02:51:59 -5.55 -3.69 -507.702393 2 1 +3.3992 iter: 73 02:53:02 -5.69 -3.87 -507.703605 2 1 +3.4253 iter: 74 02:54:05 -5.84 -3.85 -507.704988 2 1 +3.4454 iter: 75 02:55:08 -6.21 -3.90 -507.705461 2 1 +3.4541 iter: 76 02:56:11 -6.45 -3.88 -507.704800 2 1 +3.4505 iter: 77 02:57:14 -6.67 -4.00 -507.704128 2 1 +3.4501 iter: 78 02:58:17 -6.59 -3.81 -507.702885 2 1 +3.4327 iter: 79 02:59:19 -7.00 -3.83 -507.703099 2 1 +3.4317 iter: 80 03:00:22 -5.83 -3.79 -507.707826 2 1 +3.4769 iter: 81 03:01:26 -5.90 -3.91 -507.710400 2 1 +3.5031 iter: 82 03:02:29 -5.77 -3.99 -507.713503 2 1 +3.5337 iter: 83 03:03:32 -5.50 -3.89 -507.719533 2 1 +3.5801 iter: 84 03:04:35 -4.90 -4.07 -507.730720 2 1 +3.6786 iter: 85 03:05:37 -5.13 -4.11 -507.728997 2 1 +3.6752 iter: 86 03:06:40 -5.50 -4.10 -507.730876 2 1 +3.6899 iter: 87 03:07:44 -5.47 -4.11 -507.736081 2 1 +3.7273 iter: 88 03:08:46 -5.44 -4.09 -507.737514 2 1 +3.7496 iter: 89 03:09:49 -5.89 -4.12 -507.737443 2 1 +3.7545 iter: 90 03:10:52 -5.67 -4.06 -507.741322 2 1 +3.7848 iter: 91 03:11:55 -5.86 -4.10 -507.740397 2 1 +3.7686 iter: 92 03:12:59 -5.11 -4.08 -507.747075 2 1 +3.8201 iter: 93 03:14:02 -5.06 -4.17 -507.751119 2 1 +3.8513 iter: 94 03:15:04 -5.16 -4.17 -507.753219 2 1 +3.8700 iter: 95 03:16:07 -5.24 -4.17 -507.756210 2 1 +3.8920 iter: 96 03:17:10 -5.19 -3.87 -507.751921 2 1 +3.8633 iter: 97 03:18:13 -5.98 -4.09 -507.752945 2 1 +3.8555 iter: 98 03:19:16 -5.76 -4.25 -507.755053 2 1 +3.8642 iter: 99 03:20:19 -5.72 -4.36 -507.756099 2 1 +3.8659 iter: 100 03:21:23 -5.80 -4.53 -507.756623 2 1 +3.8673 iter: 101 03:22:25 -5.98 -4.49 -507.757249 2 1 +3.8730 iter: 102 03:23:29 -5.85 -4.34 -507.758409 2 1 +3.8832 iter: 103 03:24:31 -6.05 -4.39 -507.758779 2 1 +3.8909 iter: 104 03:25:34 -6.50 -4.40 -507.758761 2 1 +3.8931 iter: 105 03:26:37 -6.49 -4.36 -507.758184 2 1 +3.8826 iter: 106 03:27:40 -6.50 -4.40 -507.759091 2 1 +3.8698 iter: 107 03:28:42 -6.50 -4.27 -507.758835 2 1 +3.8767 iter: 108 03:29:45 -6.76 -4.41 -507.759036 2 1 +3.8724 iter: 109 03:30:48 -6.66 -4.53 -507.759244 2 1 +3.8613 iter: 110 03:31:51 -6.42 -4.64 -507.758802 2 1 +3.8507 iter: 111 03:32:54 -6.42 -4.56 -507.758490 2 1 +3.8438 iter: 112 03:33:57 -6.62 -4.64 -507.758575 2 1 +3.8391 iter: 113 03:35:00 -6.74 -4.74 -507.758341 2 1 +3.8348 iter: 114 03:36:03 -6.98 -4.73 -507.758572 2 1 +3.8359 iter: 115 03:37:05 -6.68 -4.72 -507.758677 2 1 +3.8271 iter: 116 03:38:08 -6.64 -4.75 -507.758563 2 1 +3.8271 iter: 117 03:39:11 -6.51 -4.63 -507.759101 2 1 +3.8218 iter: 118 03:40:14 -6.26 -4.88 -507.759632 2 1 +3.8219 iter: 119 03:41:17 -6.16 -4.77 -507.760299 2 1 +3.8219 iter: 120 03:42:20 -6.29 -4.86 -507.759579 2 1 +3.8209 iter: 121 03:43:22 -6.49 -4.72 -507.760399 2 1 +3.8231 iter: 122 03:44:25 -6.33 -4.76 -507.761055 2 1 +3.8312 iter: 123 03:45:29 -6.31 -4.82 -507.761766 2 1 +3.8299 iter: 124 03:46:31 -6.43 -4.66 -507.761836 2 1 +3.8313 iter: 125 03:47:34 -5.78 -4.72 -507.759093 2 1 +3.8345 iter: 126 03:48:37 -5.91 -4.34 -507.758692 2 1 +3.8305 iter: 127 03:49:40 -5.93 -4.35 -507.760548 2 1 +3.8239 iter: 128 03:50:43 -6.70 -4.75 -507.760200 2 1 +3.8257 iter: 129 03:51:46 -7.21 -4.70 -507.760405 2 1 +3.8256 iter: 130 03:52:49 -7.62 -4.68 -507.760310 2 1 +3.8252 Converged after 130 iterations. Dipole moment: (-56.366942, -51.206696, -0.144693) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.828065) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000578) 1 O ( 0.000000, 0.000000, 0.025519) 2 O ( 0.000000, 0.000000, -0.005854) 3 O ( 0.000000, 0.000000, -0.005854) 4 O ( 0.000000, 0.000000, -0.016505) 5 O ( 0.000000, 0.000000, 0.000417) 6 O ( 0.000000, 0.000000, -0.000759) 7 O ( 0.000000, 0.000000, -0.000760) 8 O ( 0.000000, 0.000000, 0.070185) 9 O ( 0.000000, 0.000000, -0.004723) 10 O ( 0.000000, 0.000000, -0.001028) 11 O ( 0.000000, 0.000000, -0.001037) 12 O ( 0.000000, 0.000000, 0.137388) 13 O ( 0.000000, 0.000000, 0.033888) 14 O ( 0.000000, 0.000000, 0.001447) 15 O ( 0.000000, 0.000000, 0.024830) 16 O ( 0.000000, 0.000000, -0.006577) 17 O ( 0.000000, 0.000000, -0.006577) 18 O ( 0.000000, 0.000000, -0.007671) 19 O ( 0.000000, 0.000000, 0.002608) 20 O ( 0.000000, 0.000000, -0.000686) 21 O ( 0.000000, 0.000000, -0.000685) 22 O ( 0.000000, 0.000000, -0.022833) 23 O ( 0.000000, 0.000000, 0.067482) 24 O ( 0.000000, 0.000000, 0.002079) 25 O ( 0.000000, 0.000000, 0.002087) 26 O ( 0.000000, 0.000000, -0.088706) 27 O ( 0.000000, 0.000000, -0.024964) 28 O ( 0.000000, 0.000000, -0.024887) 29 O ( 0.000000, 0.000000, -0.001299) 30 O ( 0.000000, 0.000000, 0.023751) 31 O ( 0.000000, 0.000000, -0.006932) 32 O ( 0.000000, 0.000000, -0.006933) 33 O ( 0.000000, 0.000000, -0.006668) 34 O ( 0.000000, 0.000000, -0.002775) 35 O ( 0.000000, 0.000000, -0.000414) 36 O ( 0.000000, 0.000000, -0.000415) 37 O ( 0.000000, 0.000000, -0.003921) 38 O ( 0.000000, 0.000000, 0.060288) 39 O ( 0.000000, 0.000000, 0.002046) 40 O ( 0.000000, 0.000000, 0.002064) 41 O ( 0.000000, 0.000000, 0.032772) 42 O ( 0.000000, 0.000000, 0.032796) 43 O ( 0.000000, 0.000000, 0.135610) 44 O ( 0.000000, 0.000000, 0.138136) 45 O ( 0.000000, 0.000000, 0.137337) 46 Ru ( 0.000000, 0.000000, -0.090313) 47 Ru ( 0.000000, 0.000000, 0.549613) 48 Ru ( 0.000000, 0.000000, -0.073847) 49 Ru ( 0.000000, 0.000000, 0.029629) 50 Ru ( 0.000000, 0.000000, -0.022309) 51 Ru ( 0.000000, 0.000000, -0.036521) 52 Ru ( 0.000000, 0.000000, -0.017026) 53 Ru ( 0.000000, 0.000000, 0.241796) 54 Ru ( 0.000000, 0.000000, -0.086657) 55 Ru ( 0.000000, 0.000000, 0.560233) 56 Ru ( 0.000000, 0.000000, -0.063899) 57 Ru ( 0.000000, 0.000000, 0.010316) 58 Ru ( 0.000000, 0.000000, 0.097830) 59 Ru ( 0.000000, 0.000000, -0.112244) 60 Ru ( 0.000000, 0.000000, -1.139913) 61 Ru ( 0.000000, 0.000000, -0.119153) 62 Ru ( 0.000000, 0.000000, 0.551058) 63 Ru ( 0.000000, 0.000000, -0.069142) 64 Ru ( 0.000000, 0.000000, 0.017584) 65 Ru ( 0.000000, 0.000000, 0.125136) 66 Ru ( 0.000000, 0.000000, -0.072357) 67 O ( 0.000000, 0.000000, -0.025048) 68 Ni ( 0.000000, 0.000000, 0.887423) 69 Ni ( 0.000000, 0.000000, 1.097398) 70 O ( 0.000000, 0.000000, 0.033967) 71 Ni ( 0.000000, 0.000000, 0.625752) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +374.263499 Potential: -525.752198 External: +0.000000 XC: -378.665408 Entropy (-ST): -1.624399 Local: +23.205998 -------------------------- Free energy: -508.572509 Extrapolated: -507.760310 Dipole-layer corrected work functions: 5.647479, 6.086466 eV Spin contamination: 2.623011 electrons Fermi level: -5.86697 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.01024 0.26911 -5.81678 0.12569 0 335 -5.96674 0.24353 -5.81187 0.12188 0 336 -5.93656 0.22243 -5.74805 0.07780 0 337 -5.88047 0.17790 -5.73692 0.07136 1 334 -6.02748 0.27757 -5.86220 0.16269 1 335 -6.00205 0.26475 -5.79142 0.10654 1 336 -5.95309 0.23430 -5.76836 0.09056 1 337 -5.89979 0.19377 -5.73721 0.07152 No gap Forces in eV/Ang: 0 O 0.00004 -0.00701 -0.34287 1 O -0.00000 0.00444 0.41878 2 O -0.47248 -0.00274 -0.66625 3 O 0.47246 -0.00275 -0.66625 4 O -0.00023 -0.04283 -0.01524 5 O 0.00015 0.04560 0.50609 6 O -0.01149 0.01160 -0.07607 7 O 0.01151 0.01153 -0.07601 8 O -0.00024 0.52074 -0.29733 9 O -0.00065 -0.02587 0.08353 10 O 0.10845 -0.05638 -0.01443 11 O -0.10896 -0.05727 -0.01429 12 O -0.00191 -0.03685 -0.09180 13 O 0.12948 -0.18520 0.08274 14 O 0.00002 -0.00003 -0.32331 15 O 0.00004 0.00568 0.40806 16 O -0.47503 -0.00009 -0.66545 17 O 0.47505 -0.00008 -0.66544 18 O 0.00005 0.02223 0.02334 19 O 0.00041 -0.21019 0.38292 20 O -0.05970 -0.00212 -0.05786 21 O 0.05962 -0.00216 -0.05794 22 O 0.00018 -0.26823 -0.10676 23 O -0.00030 0.07981 0.18269 24 O 0.04235 0.03656 -0.01598 25 O -0.04235 0.03664 -0.01615 26 O 0.00088 0.30665 0.17740 27 O 0.64479 0.63284 0.44520 28 O -0.64718 0.63231 0.44259 29 O -0.00000 -0.03433 -0.34742 30 O 0.00005 -0.00345 0.39944 31 O -0.46966 0.00301 -0.66850 32 O 0.46964 0.00301 -0.66850 33 O 0.00014 -0.01462 0.06711 34 O 0.00055 -0.04567 0.65481 35 O -0.01493 -0.00807 -0.06933 36 O 0.01492 -0.00798 -0.06929 37 O -0.00047 -0.03272 1.28961 38 O 0.00032 -0.06057 -0.03905 39 O -0.12861 0.00925 0.02221 40 O 0.12835 0.01065 0.02230 41 O 0.52616 -0.07739 0.23383 42 O -0.52847 -0.07236 0.23616 43 O 0.00001 -0.00130 1.52522 44 O 0.00001 -0.00058 1.51775 45 O -0.00000 0.00043 1.51372 46 Ru 0.00002 -0.00308 1.65009 47 Ru 0.00001 0.00847 -2.46293 48 Ru 0.00004 -0.00018 0.17826 49 Ru -0.00024 0.03407 -0.28761 50 Ru 0.00029 0.08631 0.03121 51 Ru -0.00051 -0.10804 -0.14909 52 Ru 0.00219 0.23800 -0.11725 53 Ru 0.00006 -0.37885 -0.12057 54 Ru 0.00002 0.00601 1.65859 55 Ru -0.00004 0.00388 -2.44936 56 Ru -0.00015 -0.04522 0.30276 57 Ru -0.00009 0.08089 -0.25944 58 Ru 0.00023 0.48741 0.15682 59 Ru 0.00028 -0.04789 -0.13456 60 Ru -0.00028 -1.53749 -1.66747 61 Ru 0.00001 -0.00463 1.65075 62 Ru 0.00001 -0.01352 -2.46051 63 Ru -0.00013 0.03337 0.30254 64 Ru -0.00012 -0.03788 -0.26672 65 Ru -0.00005 0.04289 -0.21415 66 Ru 0.00019 0.08641 -0.06486 67 O -0.00442 -0.04421 0.18645 68 Ni -0.00119 -0.18363 0.07280 69 Ni -0.00002 0.06393 -0.16763 70 O -0.12840 -0.18773 0.08825 71 Ni -0.00073 0.15596 -0.52171 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197712 0.001567 20.151561 ( 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 -0.001343 0.051834 23.352469 ( 0.0000, 0.0000, 0.0000) 9 O 3.197718 0.001949 22.721604 ( 0.0000, 0.0000, 0.0000) 10 O 1.241551 1.549705 21.413550 ( 0.0000, 0.0000, 0.0000) 11 O 5.153786 1.549938 21.413307 ( 0.0000, 0.0000, 0.0000) 12 O 0.000262 0.051558 25.846176 ( 0.0000, 0.0000, 0.0000) 13 O 4.407163 1.524341 24.732897 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197657 3.105634 20.161739 ( 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 -0.000494 3.080851 23.381326 ( 0.0000, 0.0000, 0.0000) 23 O 3.197785 3.092813 22.589928 ( 0.0000, 0.0000, 0.0000) 24 O 1.234420 4.655038 21.419017 ( 0.0000, 0.0000, 0.0000) 25 O 5.161015 4.655115 21.418662 ( 0.0000, 0.0000, 0.0000) 26 O -0.000483 3.112870 25.781794 ( 0.0000, 0.0000, 0.0000) 27 O 4.422960 4.673752 24.758252 ( 0.0000, 0.0000, 0.0000) 28 O 1.971710 4.673730 24.758101 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197622 6.217693 20.160812 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000298 6.198410 23.405739 ( 0.0000, 0.0000, 0.0000) 38 O 3.197657 6.227070 22.581608 ( 0.0000, 0.0000, 0.0000) 39 O 1.247413 7.775413 21.421341 ( 0.0000, 0.0000, 0.0000) 40 O 5.147855 7.775078 21.421123 ( 0.0000, 0.0000, 0.0000) 41 O 4.408390 7.749419 24.716810 ( 0.0000, 0.0000, 0.0000) 42 O 1.984884 7.748574 24.715881 ( 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 -0.000175 -0.007776 21.447026 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197696 1.517718 21.457638 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196404 -0.063720 25.020282 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000882 1.508577 24.706746 ( 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 0.000004 3.108516 21.443344 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197711 4.659448 21.417546 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000372 4.727641 24.768548 ( 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 -0.000008 6.220126 21.454987 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197650 7.808329 21.454307 ( 0.0000, 0.0000, 0.0000) 67 O 3.194779 -0.009216 26.701640 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197239 6.187543 24.527520 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197192 3.105179 24.567142 ( 0.0000, 0.0000, 2.8000) 70 O 1.986211 1.524954 24.730564 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000663 7.804224 24.655780 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:55:12 -2.06 +inf -508.014433 3 1 +4.2195 iter: 2 03:56:15 -2.77 -2.73 -508.021652 4 1 +3.7055 iter: 3 03:57:18 -3.34 -2.54 -508.104976 3 1 +4.0871 iter: 4 03:58:21 -3.42 -2.43 -508.076931 3 1 +3.9366 iter: 5 03:59:24 -3.79 -2.53 -507.919081 3 1 +3.9554 iter: 6 04:00:27 -4.26 -3.07 -507.908186 2 1 +3.9831 iter: 7 04:01:30 -4.49 -3.38 -507.908654 2 1 +3.9946 iter: 8 04:02:33 -4.71 -3.47 -507.910499 3 1 +3.9791 iter: 9 04:03:36 -4.91 -3.40 -507.908832 3 1 +4.0153 iter: 10 04:04:39 -4.79 -3.40 -507.909069 3 1 +3.9940 iter: 11 04:05:42 -4.90 -3.37 -507.915757 3 1 +3.9978 iter: 12 04:06:45 -5.09 -3.35 -507.910795 3 1 +4.0057 iter: 13 04:07:48 -5.39 -3.63 -507.909540 2 1 +4.0137 iter: 14 04:08:51 -5.88 -3.94 -507.910248 2 1 +4.0139 iter: 15 04:09:54 -6.22 -3.80 -507.909652 2 1 +4.0246 iter: 16 04:10:57 -6.34 -3.98 -507.909622 2 1 +4.0235 iter: 17 04:12:00 -6.40 -4.09 -507.910076 2 1 +4.0287 iter: 18 04:13:03 -6.15 -4.09 -507.909948 2 1 +4.0361 iter: 19 04:14:05 -5.92 -4.30 -507.909504 2 1 +4.0463 iter: 20 04:15:08 -6.33 -3.96 -507.910002 2 1 +4.0479 iter: 21 04:16:11 -6.64 -4.39 -507.909986 2 1 +4.0519 iter: 22 04:17:14 -6.86 -4.36 -507.910064 2 1 +4.0531 iter: 23 04:18:16 -7.02 -4.48 -507.910202 2 1 +4.0561 iter: 24 04:19:19 -7.03 -4.57 -507.910368 2 1 +4.0571 iter: 25 04:20:22 -7.47 -4.63 -507.910216 2 1 +4.0585 Converged after 25 iterations. Dipole moment: (-56.370978, -51.793872, -0.148964) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.043558) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002122) 1 O ( 0.000000, 0.000000, 0.025545) 2 O ( 0.000000, 0.000000, -0.007942) 3 O ( 0.000000, 0.000000, -0.007943) 4 O ( 0.000000, 0.000000, -0.016430) 5 O ( 0.000000, 0.000000, 0.001152) 6 O ( 0.000000, 0.000000, -0.000902) 7 O ( 0.000000, 0.000000, -0.000903) 8 O ( 0.000000, 0.000000, 0.066331) 9 O ( 0.000000, 0.000000, -0.006348) 10 O ( 0.000000, 0.000000, -0.001048) 11 O ( 0.000000, 0.000000, -0.001057) 12 O ( 0.000000, 0.000000, 0.159393) 13 O ( 0.000000, 0.000000, 0.038275) 14 O ( 0.000000, 0.000000, 0.000347) 15 O ( 0.000000, 0.000000, 0.024821) 16 O ( 0.000000, 0.000000, -0.008611) 17 O ( 0.000000, 0.000000, -0.008611) 18 O ( 0.000000, 0.000000, -0.007465) 19 O ( 0.000000, 0.000000, 0.004375) 20 O ( 0.000000, 0.000000, -0.000804) 21 O ( 0.000000, 0.000000, -0.000803) 22 O ( 0.000000, 0.000000, -0.016265) 23 O ( 0.000000, 0.000000, 0.067299) 24 O ( 0.000000, 0.000000, 0.001907) 25 O ( 0.000000, 0.000000, 0.001916) 26 O ( 0.000000, 0.000000, -0.073169) 27 O ( 0.000000, 0.000000, -0.016799) 28 O ( 0.000000, 0.000000, -0.016737) 29 O ( 0.000000, 0.000000, -0.002732) 30 O ( 0.000000, 0.000000, 0.023748) 31 O ( 0.000000, 0.000000, -0.009264) 32 O ( 0.000000, 0.000000, -0.009265) 33 O ( 0.000000, 0.000000, -0.006415) 34 O ( 0.000000, 0.000000, -0.002065) 35 O ( 0.000000, 0.000000, -0.000608) 36 O ( 0.000000, 0.000000, -0.000608) 37 O ( 0.000000, 0.000000, -0.004975) 38 O ( 0.000000, 0.000000, 0.060237) 39 O ( 0.000000, 0.000000, 0.002311) 40 O ( 0.000000, 0.000000, 0.002328) 41 O ( 0.000000, 0.000000, 0.032553) 42 O ( 0.000000, 0.000000, 0.032584) 43 O ( 0.000000, 0.000000, 0.136835) 44 O ( 0.000000, 0.000000, 0.139001) 45 O ( 0.000000, 0.000000, 0.138424) 46 Ru ( 0.000000, 0.000000, -0.126718) 47 Ru ( 0.000000, 0.000000, 0.559865) 48 Ru ( 0.000000, 0.000000, -0.078307) 49 Ru ( 0.000000, 0.000000, 0.039441) 50 Ru ( 0.000000, 0.000000, -0.037801) 51 Ru ( 0.000000, 0.000000, -0.033376) 52 Ru ( 0.000000, 0.000000, -0.017539) 53 Ru ( 0.000000, 0.000000, 0.347486) 54 Ru ( 0.000000, 0.000000, -0.113578) 55 Ru ( 0.000000, 0.000000, 0.567324) 56 Ru ( 0.000000, 0.000000, -0.066998) 57 Ru ( 0.000000, 0.000000, 0.014381) 58 Ru ( 0.000000, 0.000000, 0.073218) 59 Ru ( 0.000000, 0.000000, -0.108314) 60 Ru ( 0.000000, 0.000000, -1.038800) 61 Ru ( 0.000000, 0.000000, -0.151998) 62 Ru ( 0.000000, 0.000000, 0.562659) 63 Ru ( 0.000000, 0.000000, -0.072365) 64 Ru ( 0.000000, 0.000000, 0.022556) 65 Ru ( 0.000000, 0.000000, 0.127624) 66 Ru ( 0.000000, 0.000000, -0.078735) 67 O ( 0.000000, 0.000000, -0.023444) 68 Ni ( 0.000000, 0.000000, 0.894114) 69 Ni ( 0.000000, 0.000000, 1.119272) 70 O ( 0.000000, 0.000000, 0.038372) 71 Ni ( 0.000000, 0.000000, 0.597420) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +375.039957 Potential: -526.440025 External: +0.000000 XC: -378.914253 Entropy (-ST): -1.625112 Local: +23.216661 -------------------------- Free energy: -508.722772 Extrapolated: -507.910216 Dipole-layer corrected work functions: 5.647869, 6.099813 eV Spin contamination: 2.579089 electrons Fermi level: -5.87384 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.02050 0.27084 -5.82397 0.12595 0 335 -6.00132 0.26052 -5.81895 0.12204 0 336 -5.94656 0.22473 -5.75097 0.07547 0 337 -5.89865 0.18724 -5.74302 0.07093 1 334 -6.03405 0.27744 -5.86549 0.15971 1 335 -6.00973 0.26520 -5.78660 0.09825 1 336 -5.96453 0.23745 -5.77040 0.08741 1 337 -5.90937 0.19597 -5.74197 0.07035 No gap Forces in eV/Ang: 0 O 0.00004 -0.00924 -0.33856 1 O 0.00000 0.00500 0.42079 2 O -0.47149 -0.00274 -0.66778 3 O 0.47148 -0.00274 -0.66778 4 O -0.00022 -0.04261 -0.03246 5 O 0.00017 0.04400 0.51106 6 O -0.01132 0.01185 -0.07577 7 O 0.01135 0.01179 -0.07571 8 O -0.00130 0.47847 -0.28616 9 O -0.00056 -0.02910 0.07181 10 O 0.07297 -0.00191 -0.00664 11 O -0.07343 -0.00263 -0.00651 12 O -0.00198 -0.05916 -0.06868 13 O 0.07520 -0.15672 0.07194 14 O 0.00002 0.00313 -0.32334 15 O 0.00004 0.00635 0.40717 16 O -0.47339 -0.00007 -0.66688 17 O 0.47341 -0.00007 -0.66687 18 O 0.00003 0.00448 0.00124 19 O 0.00042 -0.18927 0.41163 20 O -0.06106 -0.00174 -0.05620 21 O 0.06098 -0.00177 -0.05628 22 O 0.00020 -0.01964 0.04596 23 O -0.00026 0.06585 0.14098 24 O 0.03127 0.08275 0.00106 25 O -0.03110 0.08273 0.00102 26 O 0.00167 0.10323 0.06250 27 O 0.52463 0.47863 0.39987 28 O -0.52777 0.47878 0.39713 29 O 0.00000 -0.03453 -0.34696 30 O 0.00005 -0.00389 0.39768 31 O -0.46862 0.00298 -0.67001 32 O 0.46860 0.00298 -0.67001 33 O 0.00010 0.00110 0.03470 34 O 0.00053 -0.06403 0.63997 35 O -0.01440 -0.00904 -0.06775 36 O 0.01438 -0.00896 -0.06772 37 O -0.00217 -0.03546 0.91563 38 O 0.00024 -0.04604 -0.04167 39 O -0.09868 0.00089 0.02632 40 O 0.09874 0.00220 0.02652 41 O 0.40207 -0.05927 0.22923 42 O -0.39127 -0.05040 0.22768 43 O 0.00001 -0.00165 1.52290 44 O 0.00001 -0.00093 1.51643 45 O -0.00000 0.00096 1.51205 46 Ru 0.00002 -0.00311 1.64553 47 Ru 0.00001 0.00921 -2.46476 48 Ru 0.00004 0.00015 0.16659 49 Ru -0.00024 0.03104 -0.28083 50 Ru 0.00020 0.11913 -0.02406 51 Ru -0.00042 -0.05858 -0.08653 52 Ru 0.00164 0.12184 0.06194 53 Ru 0.00018 -0.41862 -0.00345 54 Ru 0.00002 0.00593 1.65674 55 Ru -0.00004 0.00386 -2.44963 56 Ru -0.00015 -0.04844 0.30045 57 Ru -0.00009 0.06897 -0.25012 58 Ru 0.00002 0.23522 -0.03766 59 Ru 0.00020 -0.03618 -0.08247 60 Ru -0.00051 -1.37798 -1.53688 61 Ru 0.00001 -0.00448 1.64788 62 Ru 0.00001 -0.01444 -2.46281 63 Ru -0.00014 0.03542 0.30552 64 Ru -0.00011 -0.02448 -0.26919 65 Ru -0.00006 0.09766 -0.06211 66 Ru 0.00010 0.03824 -0.02771 67 O -0.00551 -0.04740 0.01587 68 Ni -0.00130 -0.01120 0.06068 69 Ni -0.00013 0.14988 -0.14817 70 O -0.07088 -0.15957 0.07925 71 Ni -0.00072 0.12700 -0.43847 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197708 0.000752 20.150989 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001364 0.061091 23.346972 ( 0.0000, 0.0000, 0.0000) 9 O 3.197707 0.001403 22.723008 ( 0.0000, 0.0000, 0.0000) 10 O 1.243044 1.549517 21.413401 ( 0.0000, 0.0000, 0.0000) 11 O 5.152284 1.549735 21.413161 ( 0.0000, 0.0000, 0.0000) 12 O 0.000225 0.050490 25.844799 ( 0.0000, 0.0000, 0.0000) 13 O 4.408751 1.521268 24.734301 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197658 3.105769 20.161825 ( 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 -0.000491 3.079780 23.381777 ( 0.0000, 0.0000, 0.0000) 23 O 3.197780 3.094110 22.592738 ( 0.0000, 0.0000, 0.0000) 24 O 1.235048 4.656489 21.418989 ( 0.0000, 0.0000, 0.0000) 25 O 5.160390 4.656566 21.418633 ( 0.0000, 0.0000, 0.0000) 26 O -0.000453 3.115411 25.783310 ( 0.0000, 0.0000, 0.0000) 27 O 4.433317 4.683326 24.766017 ( 0.0000, 0.0000, 0.0000) 28 O 1.961295 4.683306 24.765814 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197624 6.217670 20.161565 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000335 6.197740 23.424276 ( 0.0000, 0.0000, 0.0000) 38 O 3.197662 6.226149 22.580819 ( 0.0000, 0.0000, 0.0000) 39 O 1.245444 7.775454 21.421832 ( 0.0000, 0.0000, 0.0000) 40 O 5.149824 7.775144 21.421618 ( 0.0000, 0.0000, 0.0000) 41 O 4.416418 7.748236 24.721202 ( 0.0000, 0.0000, 0.0000) 42 O 1.977026 7.747549 24.720254 ( 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 -0.000171 -0.005592 21.446721 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197688 1.516460 21.455810 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196437 -0.061068 25.020964 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000879 1.500692 24.706353 ( 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 0.000005 3.113714 21.443168 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197715 4.658724 21.415824 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000381 4.700873 24.738825 ( 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 -0.000009 6.221838 21.453375 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197652 7.809194 21.453674 ( 0.0000, 0.0000, 0.0000) 67 O 3.194677 -0.010113 26.702420 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197215 6.186847 24.528713 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197190 3.107801 24.564258 ( 0.0000, 0.0000, 2.8000) 70 O 1.984697 1.521827 24.732103 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000677 7.806731 24.647172 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:22:42 -1.96 +inf -508.863240 3 1 +4.0465 iter: 2 04:23:45 -1.66 -2.23 -566.578332 37 1 +0.1907 iter: 3 04:24:48 -1.88 -1.31 -508.103588 35 1 +3.2081 iter: 4 04:25:51 -2.44 -2.36 -508.061246 3 1 +4.0389 iter: 5 04:26:54 -3.12 -2.81 -508.064323 3 1 +4.1590 iter: 6 04:27:57 -3.61 -3.00 -508.051873 3 1 +4.1975 iter: 7 04:29:00 -3.95 -3.20 -508.054606 3 1 +4.1926 iter: 8 04:30:03 -4.31 -3.20 -508.050421 3 1 +4.2558 iter: 9 04:31:06 -4.55 -3.36 -508.056933 3 1 +4.2345 iter: 10 04:32:09 -4.85 -3.21 -508.049353 3 1 +4.2529 iter: 11 04:33:12 -4.69 -3.49 -508.060548 3 1 +4.2771 iter: 12 04:34:15 -4.93 -3.23 -508.052120 3 1 +4.2870 iter: 13 04:35:18 -5.09 -3.53 -508.052784 2 1 +4.2968 iter: 14 04:36:21 -5.28 -3.60 -508.051601 3 1 +4.3280 iter: 15 04:37:24 -5.78 -3.72 -508.053353 2 1 +4.3210 iter: 16 04:38:27 -6.01 -3.65 -508.051285 2 1 +4.3315 iter: 17 04:39:30 -6.24 -3.98 -508.051976 2 1 +4.3384 iter: 18 04:40:33 -5.88 -4.02 -508.051883 2 1 +4.3515 iter: 19 04:41:36 -5.80 -4.18 -508.051558 2 1 +4.3644 iter: 20 04:42:39 -6.16 -3.93 -508.052077 2 1 +4.3708 iter: 21 04:43:42 -6.64 -4.16 -508.052241 2 1 +4.3690 iter: 22 04:44:45 -6.75 -4.22 -508.052091 2 1 +4.3766 iter: 23 04:45:48 -6.70 -4.23 -508.052694 2 1 +4.3865 iter: 24 04:46:51 -6.41 -4.41 -508.053091 2 1 +4.3977 iter: 25 04:47:54 -6.49 -4.26 -508.052073 2 1 +4.4054 iter: 26 04:48:57 -6.45 -4.04 -508.053229 1 1 +4.4148 iter: 27 04:50:00 -6.38 -4.43 -508.053691 2 1 +4.4288 iter: 28 04:51:03 -6.33 -4.28 -508.053426 2 1 +4.4419 iter: 29 04:52:06 -6.58 -4.69 -508.053412 2 1 +4.4480 iter: 30 04:53:10 -6.84 -4.72 -508.053241 2 1 +4.4454 iter: 31 04:54:12 -6.67 -4.62 -508.053487 2 1 +4.4578 iter: 32 04:55:15 -6.51 -4.73 -508.053543 2 1 +4.4715 iter: 33 04:56:18 -6.72 -4.50 -508.053728 2 1 +4.4760 iter: 34 04:57:21 -6.74 -4.76 -508.053786 2 1 +4.4847 iter: 35 04:58:24 -6.66 -4.69 -508.054043 2 1 +4.4932 iter: 36 04:59:28 -6.83 -4.81 -508.053899 2 1 +4.4912 iter: 37 05:00:31 -6.93 -4.73 -508.054048 2 1 +4.4988 iter: 38 05:01:33 -7.05 -4.70 -508.053983 2 1 +4.5032 iter: 39 05:02:36 -6.76 -4.79 -508.053696 2 1 +4.4946 iter: 40 05:03:39 -6.27 -4.65 -508.054143 2 1 +4.5133 iter: 41 05:04:42 -6.42 -4.77 -508.054421 2 1 +4.5208 iter: 42 05:05:45 -6.46 -4.75 -508.054455 2 1 +4.5326 iter: 43 05:06:48 -6.50 -4.94 -508.054538 2 1 +4.5402 iter: 44 05:07:51 -6.73 -4.84 -508.054435 2 1 +4.5377 iter: 45 05:08:54 -7.46 -4.69 -508.054480 2 1 +4.5393 Converged after 45 iterations. Dipole moment: (-56.369863, -52.381725, -0.148993) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.529418) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003656) 1 O ( 0.000000, 0.000000, 0.025462) 2 O ( 0.000000, 0.000000, -0.010088) 3 O ( 0.000000, 0.000000, -0.010089) 4 O ( 0.000000, 0.000000, -0.016411) 5 O ( 0.000000, 0.000000, 0.001989) 6 O ( 0.000000, 0.000000, -0.000946) 7 O ( 0.000000, 0.000000, -0.000947) 8 O ( 0.000000, 0.000000, 0.060044) 9 O ( 0.000000, 0.000000, -0.008052) 10 O ( 0.000000, 0.000000, -0.000956) 11 O ( 0.000000, 0.000000, -0.000960) 12 O ( 0.000000, 0.000000, 0.178750) 13 O ( 0.000000, 0.000000, 0.044485) 14 O ( 0.000000, 0.000000, -0.000603) 15 O ( 0.000000, 0.000000, 0.024746) 16 O ( 0.000000, 0.000000, -0.010655) 17 O ( 0.000000, 0.000000, -0.010656) 18 O ( 0.000000, 0.000000, -0.006735) 19 O ( 0.000000, 0.000000, 0.005816) 20 O ( 0.000000, 0.000000, -0.001007) 21 O ( 0.000000, 0.000000, -0.001005) 22 O ( 0.000000, 0.000000, -0.010031) 23 O ( 0.000000, 0.000000, 0.068682) 24 O ( 0.000000, 0.000000, 0.000773) 25 O ( 0.000000, 0.000000, 0.000786) 26 O ( 0.000000, 0.000000, -0.029684) 27 O ( 0.000000, 0.000000, 0.000215) 28 O ( 0.000000, 0.000000, 0.000247) 29 O ( 0.000000, 0.000000, -0.004204) 30 O ( 0.000000, 0.000000, 0.023757) 31 O ( 0.000000, 0.000000, -0.011614) 32 O ( 0.000000, 0.000000, -0.011615) 33 O ( 0.000000, 0.000000, -0.005858) 34 O ( 0.000000, 0.000000, -0.001076) 35 O ( 0.000000, 0.000000, -0.000799) 36 O ( 0.000000, 0.000000, -0.000799) 37 O ( 0.000000, 0.000000, -0.002866) 38 O ( 0.000000, 0.000000, 0.061119) 39 O ( 0.000000, 0.000000, 0.001885) 40 O ( 0.000000, 0.000000, 0.001900) 41 O ( 0.000000, 0.000000, 0.034498) 42 O ( 0.000000, 0.000000, 0.034515) 43 O ( 0.000000, 0.000000, 0.139104) 44 O ( 0.000000, 0.000000, 0.140802) 45 O ( 0.000000, 0.000000, 0.140595) 46 Ru ( 0.000000, 0.000000, -0.165816) 47 Ru ( 0.000000, 0.000000, 0.571622) 48 Ru ( 0.000000, 0.000000, -0.083279) 49 Ru ( 0.000000, 0.000000, 0.050808) 50 Ru ( 0.000000, 0.000000, -0.067714) 51 Ru ( 0.000000, 0.000000, -0.024592) 52 Ru ( 0.000000, 0.000000, -0.016523) 53 Ru ( 0.000000, 0.000000, 0.468314) 54 Ru ( 0.000000, 0.000000, -0.140622) 55 Ru ( 0.000000, 0.000000, 0.577185) 56 Ru ( 0.000000, 0.000000, -0.070196) 57 Ru ( 0.000000, 0.000000, 0.018115) 58 Ru ( 0.000000, 0.000000, 0.015349) 59 Ru ( 0.000000, 0.000000, -0.078804) 60 Ru ( 0.000000, 0.000000, -0.741279) 61 Ru ( 0.000000, 0.000000, -0.184321) 62 Ru ( 0.000000, 0.000000, 0.575909) 63 Ru ( 0.000000, 0.000000, -0.075818) 64 Ru ( 0.000000, 0.000000, 0.031038) 65 Ru ( 0.000000, 0.000000, 0.103850) 66 Ru ( 0.000000, 0.000000, -0.088186) 67 O ( 0.000000, 0.000000, -0.023194) 68 Ni ( 0.000000, 0.000000, 0.919058) 69 Ni ( 0.000000, 0.000000, 1.148069) 70 O ( 0.000000, 0.000000, 0.044596) 71 Ni ( 0.000000, 0.000000, 0.562923) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +376.784074 Potential: -527.912293 External: +0.000000 XC: -379.332414 Entropy (-ST): -1.629339 Local: +23.220822 -------------------------- Free energy: -508.869150 Extrapolated: -508.054480 Dipole-layer corrected work functions: 5.646685, 6.098716 eV Spin contamination: 2.288669 electrons Fermi level: -5.87270 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03920 0.28030 -5.82943 0.13116 0 335 -6.02791 0.27507 -5.80953 0.11571 0 336 -5.94852 0.22698 -5.74435 0.07232 0 337 -5.90940 0.19691 -5.74178 0.07088 1 334 -6.03398 0.27793 -5.85091 0.14858 1 335 -6.00697 0.26431 -5.77811 0.09323 1 336 -5.96779 0.24043 -5.74205 0.07103 1 337 -5.92282 0.20758 -5.73426 0.06676 No gap Forces in eV/Ang: 0 O 0.00004 -0.01126 -0.33486 1 O 0.00000 0.00524 0.42276 2 O -0.46902 -0.00287 -0.66666 3 O 0.46900 -0.00288 -0.66666 4 O -0.00021 -0.03792 -0.03638 5 O 0.00019 0.04824 0.51945 6 O -0.01052 0.01238 -0.07504 7 O 0.01055 0.01232 -0.07498 8 O 0.00224 0.40728 -0.31819 9 O -0.00039 -0.03571 0.05614 10 O 0.04772 0.04487 -0.00400 11 O -0.04833 0.04438 -0.00390 12 O -0.00190 -0.08545 -0.00740 13 O 0.00756 -0.12758 0.05955 14 O 0.00001 0.00698 -0.32362 15 O 0.00004 0.00720 0.40652 16 O -0.47233 -0.00009 -0.66570 17 O 0.47234 -0.00008 -0.66569 18 O 0.00002 -0.00872 -0.01093 19 O 0.00043 -0.16137 0.43025 20 O -0.06177 -0.00134 -0.05518 21 O 0.06170 -0.00136 -0.05525 22 O 0.00033 0.29818 0.20010 23 O -0.00025 0.06531 0.11910 24 O 0.01133 0.10704 0.01710 25 O -0.01110 0.10689 0.01710 26 O 0.00182 -0.12835 -0.00609 27 O 0.35424 0.31688 0.33731 28 O -0.35142 0.31480 0.33648 29 O 0.00000 -0.03366 -0.34492 30 O 0.00005 -0.00437 0.39595 31 O -0.46632 0.00301 -0.66881 32 O 0.46630 0.00301 -0.66881 33 O 0.00008 0.01356 0.00956 34 O 0.00053 -0.08249 0.62646 35 O -0.01360 -0.01050 -0.06732 36 O 0.01358 -0.01044 -0.06729 37 O -0.00363 0.02082 0.56994 38 O 0.00015 -0.03471 -0.02416 39 O -0.05715 -0.00498 0.03143 40 O 0.05716 -0.00395 0.03130 41 O 0.24194 -0.02566 0.21053 42 O -0.23048 -0.01768 0.20729 43 O 0.00001 -0.00215 1.52270 44 O 0.00001 -0.00071 1.51667 45 O -0.00000 0.00134 1.51230 46 Ru 0.00001 -0.00353 1.64089 47 Ru 0.00000 0.00867 -2.46204 48 Ru 0.00003 0.00007 0.15749 49 Ru -0.00024 0.02309 -0.27782 50 Ru 0.00010 0.12457 -0.05505 51 Ru -0.00031 -0.03445 -0.03075 52 Ru 0.00226 0.05407 0.06787 53 Ru 0.00029 -0.41515 0.14300 54 Ru 0.00002 0.00577 1.65517 55 Ru -0.00003 0.00406 -2.44562 56 Ru -0.00014 -0.05208 0.29964 57 Ru -0.00010 0.06266 -0.23568 58 Ru -0.00011 0.06476 -0.21615 59 Ru 0.00014 -0.01708 -0.03455 60 Ru -0.00038 -1.32845 -1.40885 61 Ru 0.00001 -0.00407 1.64527 62 Ru 0.00000 -0.01449 -2.46082 63 Ru -0.00014 0.03861 0.30927 64 Ru -0.00011 -0.01650 -0.27183 65 Ru -0.00008 0.13263 0.02433 66 Ru 0.00007 0.01129 -0.00190 67 O -0.00571 -0.04844 0.01278 68 Ni -0.00061 0.13745 0.05318 69 Ni -0.00004 0.20813 -0.11100 70 O -0.00066 -0.13164 0.06653 71 Ni -0.00035 0.10865 -0.35527 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197704 -0.000030 20.150374 ( 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 -0.001340 0.069808 23.340863 ( 0.0000, 0.0000, 0.0000) 9 O 3.197698 0.000758 22.724276 ( 0.0000, 0.0000, 0.0000) 10 O 1.244317 1.549839 21.413269 ( 0.0000, 0.0000, 0.0000) 11 O 5.151000 1.550046 21.413032 ( 0.0000, 0.0000, 0.0000) 12 O 0.000187 0.049083 25.844128 ( 0.0000, 0.0000, 0.0000) 13 O 4.409606 1.518423 24.735609 ( 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 3.197659 3.105767 20.161791 ( 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 -0.000485 3.082377 23.383990 ( 0.0000, 0.0000, 0.0000) 23 O 3.197775 3.095465 22.595423 ( 0.0000, 0.0000, 0.0000) 24 O 1.235458 4.658231 21.419141 ( 0.0000, 0.0000, 0.0000) 25 O 5.159983 4.658306 21.418784 ( 0.0000, 0.0000, 0.0000) 26 O -0.000422 3.115372 25.784169 ( 0.0000, 0.0000, 0.0000) 27 O 4.442014 4.691376 24.773307 ( 0.0000, 0.0000, 0.0000) 28 O 1.952616 4.691327 24.773074 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197626 6.217783 20.162070 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000389 6.197775 23.439559 ( 0.0000, 0.0000, 0.0000) 38 O 3.197666 6.225322 22.580233 ( 0.0000, 0.0000, 0.0000) 39 O 1.243898 7.775433 21.422399 ( 0.0000, 0.0000, 0.0000) 40 O 5.151369 7.775145 21.422184 ( 0.0000, 0.0000, 0.0000) 41 O 4.422845 7.747418 24.725507 ( 0.0000, 0.0000, 0.0000) 42 O 1.970762 7.746878 24.724523 ( 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 -0.000168 -0.003315 21.446092 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197681 1.515396 21.454543 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196480 -0.059021 25.021472 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000875 1.492649 24.707649 ( 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 0.000005 3.117281 21.440991 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197718 4.658203 21.414582 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000388 4.673606 24.709558 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000010 6.223973 21.452588 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197654 7.809815 21.453294 ( 0.0000, 0.0000, 0.0000) 67 O 3.194571 -0.011048 26.703446 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197198 6.187774 24.529868 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197189 3.111129 24.561725 ( 0.0000, 0.0000, 2.8000) 70 O 1.983946 1.518912 24.733543 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000687 7.809130 24.639218 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:11:12 -1.99 +inf -508.291417 3 1 +4.8568 iter: 2 05:12:15 -2.68 -2.71 -508.409172 4 1 +4.6242 iter: 3 05:13:18 -3.02 -2.44 -509.016037 3 1 +3.9647 iter: 4 05:14:21 -3.24 -2.16 -508.154601 3 1 +4.5498 iter: 5 05:15:24 -3.94 -3.03 -508.165188 3 1 +4.6759 iter: 6 05:16:27 -4.21 -3.31 -508.165281 3 1 +4.7258 iter: 7 05:17:31 -4.42 -3.19 -508.169152 3 1 +4.7094 iter: 8 05:18:33 -4.74 -3.35 -508.165433 2 1 +4.7316 iter: 9 05:19:36 -4.84 -3.57 -508.164393 3 1 +4.7629 iter: 10 05:20:39 -4.80 -3.42 -508.168191 2 1 +4.7623 iter: 11 05:21:42 -5.16 -3.60 -508.167613 2 1 +4.7738 iter: 12 05:22:45 -5.54 -3.73 -508.166195 2 1 +4.7961 iter: 13 05:23:48 -6.00 -3.96 -508.166895 2 1 +4.7982 iter: 14 05:24:51 -6.27 -3.97 -508.167796 2 1 +4.8090 iter: 15 05:25:54 -6.32 -3.94 -508.166824 2 1 +4.8198 iter: 16 05:26:57 -6.35 -4.20 -508.167223 2 1 +4.8297 iter: 17 05:28:00 -6.33 -4.26 -508.167635 2 1 +4.8444 iter: 18 05:29:03 -6.21 -4.36 -508.167129 2 1 +4.8660 iter: 19 05:30:06 -6.40 -3.97 -508.167681 2 1 +4.8706 iter: 20 05:31:09 -6.73 -4.37 -508.167963 2 1 +4.8765 iter: 21 05:32:12 -6.91 -4.40 -508.167879 2 1 +4.8822 iter: 22 05:33:15 -6.86 -4.41 -508.168099 2 1 +4.8919 iter: 23 05:34:18 -6.51 -4.49 -508.168653 2 1 +4.9065 iter: 24 05:35:21 -6.48 -4.72 -508.168477 2 1 +4.9189 iter: 25 05:36:24 -6.68 -4.38 -508.168774 2 1 +4.9248 iter: 26 05:37:27 -7.02 -4.68 -508.168688 2 1 +4.9258 iter: 27 05:38:30 -7.10 -4.63 -508.168912 2 1 +4.9326 iter: 28 05:39:33 -6.54 -4.63 -508.169575 2 1 +4.9532 iter: 29 05:40:36 -6.58 -4.68 -508.169543 1 1 +4.9603 iter: 30 05:41:39 -6.74 -4.73 -508.169005 2 1 +4.9568 iter: 31 05:42:42 -7.25 -4.43 -508.169453 2 1 +4.9606 iter: 32 05:43:44 -7.43 -4.70 -508.169564 2 1 +4.9636 Converged after 32 iterations. Dipole moment: (-56.362816, -52.840098, -0.150187) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.932771) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004276) 1 O ( 0.000000, 0.000000, 0.025438) 2 O ( 0.000000, 0.000000, -0.010976) 3 O ( 0.000000, 0.000000, -0.010977) 4 O ( 0.000000, 0.000000, -0.016640) 5 O ( 0.000000, 0.000000, 0.002153) 6 O ( 0.000000, 0.000000, -0.000948) 7 O ( 0.000000, 0.000000, -0.000949) 8 O ( 0.000000, 0.000000, 0.061367) 9 O ( 0.000000, 0.000000, -0.008879) 10 O ( 0.000000, 0.000000, -0.000803) 11 O ( 0.000000, 0.000000, -0.000801) 12 O ( 0.000000, 0.000000, 0.194181) 13 O ( 0.000000, 0.000000, 0.047476) 14 O ( 0.000000, 0.000000, -0.001080) 15 O ( 0.000000, 0.000000, 0.024714) 16 O ( 0.000000, 0.000000, -0.011490) 17 O ( 0.000000, 0.000000, -0.011491) 18 O ( 0.000000, 0.000000, -0.006282) 19 O ( 0.000000, 0.000000, 0.006202) 20 O ( 0.000000, 0.000000, -0.001105) 21 O ( 0.000000, 0.000000, -0.001103) 22 O ( 0.000000, 0.000000, -0.009910) 23 O ( 0.000000, 0.000000, 0.069063) 24 O ( 0.000000, 0.000000, 0.000055) 25 O ( 0.000000, 0.000000, 0.000068) 26 O ( 0.000000, 0.000000, 0.010639) 27 O ( 0.000000, 0.000000, 0.009321) 28 O ( 0.000000, 0.000000, 0.009356) 29 O ( 0.000000, 0.000000, -0.004915) 30 O ( 0.000000, 0.000000, 0.023787) 31 O ( 0.000000, 0.000000, -0.012534) 32 O ( 0.000000, 0.000000, -0.012535) 33 O ( 0.000000, 0.000000, -0.005626) 34 O ( 0.000000, 0.000000, -0.000528) 35 O ( 0.000000, 0.000000, -0.000878) 36 O ( 0.000000, 0.000000, -0.000878) 37 O ( 0.000000, 0.000000, 0.002723) 38 O ( 0.000000, 0.000000, 0.060739) 39 O ( 0.000000, 0.000000, 0.001655) 40 O ( 0.000000, 0.000000, 0.001669) 41 O ( 0.000000, 0.000000, 0.036732) 42 O ( 0.000000, 0.000000, 0.036742) 43 O ( 0.000000, 0.000000, 0.139512) 44 O ( 0.000000, 0.000000, 0.141070) 45 O ( 0.000000, 0.000000, 0.141016) 46 Ru ( 0.000000, 0.000000, -0.182173) 47 Ru ( 0.000000, 0.000000, 0.575224) 48 Ru ( 0.000000, 0.000000, -0.085113) 49 Ru ( 0.000000, 0.000000, 0.055439) 50 Ru ( 0.000000, 0.000000, -0.092352) 51 Ru ( 0.000000, 0.000000, -0.020833) 52 Ru ( 0.000000, 0.000000, -0.013241) 53 Ru ( 0.000000, 0.000000, 0.570936) 54 Ru ( 0.000000, 0.000000, -0.151591) 55 Ru ( 0.000000, 0.000000, 0.580685) 56 Ru ( 0.000000, 0.000000, -0.072296) 57 Ru ( 0.000000, 0.000000, 0.017580) 58 Ru ( 0.000000, 0.000000, -0.009017) 59 Ru ( 0.000000, 0.000000, -0.064166) 60 Ru ( 0.000000, 0.000000, -0.571570) 61 Ru ( 0.000000, 0.000000, -0.196743) 62 Ru ( 0.000000, 0.000000, 0.579354) 63 Ru ( 0.000000, 0.000000, -0.077795) 64 Ru ( 0.000000, 0.000000, 0.036682) 65 Ru ( 0.000000, 0.000000, 0.090526) 66 Ru ( 0.000000, 0.000000, -0.093939) 67 O ( 0.000000, 0.000000, -0.023439) 68 Ni ( 0.000000, 0.000000, 0.937184) 69 Ni ( 0.000000, 0.000000, 1.157059) 70 O ( 0.000000, 0.000000, 0.047597) 71 Ni ( 0.000000, 0.000000, 0.577018) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +379.091708 Potential: -529.811464 External: +0.000000 XC: -379.860001 Entropy (-ST): -1.626838 Local: +23.223612 -------------------------- Free energy: -508.982984 Extrapolated: -508.169564 Dipole-layer corrected work functions: 5.647251, 6.102907 eV Spin contamination: 2.111751 electrons Fermi level: -5.87508 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06670 0.29057 -5.83304 0.13214 0 335 -6.04015 0.27966 -5.80692 0.11197 0 336 -5.95255 0.22818 -5.74367 0.07060 0 337 -5.91699 0.20109 -5.74332 0.07040 1 334 -6.03752 0.27847 -5.84471 0.14156 1 335 -6.00908 0.26416 -5.77756 0.09128 1 336 -5.97220 0.24178 -5.74087 0.06905 1 337 -5.93359 0.21408 -5.70435 0.05117 No gap Forces in eV/Ang: 0 O 0.00003 -0.01145 -0.33475 1 O 0.00001 0.00534 0.42360 2 O -0.46790 -0.00294 -0.66721 3 O 0.46789 -0.00295 -0.66721 4 O -0.00019 -0.03235 -0.03369 5 O 0.00020 0.04745 0.52453 6 O -0.01009 0.01297 -0.07476 7 O 0.01011 0.01292 -0.07470 8 O 0.00166 0.25137 -0.29627 9 O -0.00019 -0.03732 0.04384 10 O 0.02117 0.08704 -0.00452 11 O -0.02190 0.08675 -0.00444 12 O -0.00192 -0.13158 0.03834 13 O -0.03069 -0.10863 0.04671 14 O 0.00001 0.01035 -0.32603 15 O 0.00004 0.00773 0.40605 16 O -0.47277 -0.00011 -0.66610 17 O 0.47278 -0.00011 -0.66609 18 O 0.00002 -0.01910 -0.01386 19 O 0.00043 -0.13126 0.43006 20 O -0.06269 -0.00098 -0.05491 21 O 0.06262 -0.00099 -0.05497 22 O 0.00035 0.37609 0.22420 23 O -0.00021 0.05756 0.08840 24 O -0.00655 0.12404 0.02761 25 O 0.00669 0.12377 0.02759 26 O 0.00187 -0.34991 -0.04703 27 O 0.24183 0.15381 0.30899 28 O -0.24435 0.15316 0.30942 29 O 0.00000 -0.03335 -0.34562 30 O 0.00005 -0.00470 0.39483 31 O -0.46531 0.00301 -0.66896 32 O 0.46530 0.00301 -0.66896 33 O 0.00008 0.02349 -0.00727 34 O 0.00054 -0.09447 0.61087 35 O -0.01303 -0.01201 -0.06792 36 O 0.01301 -0.01195 -0.06789 37 O -0.00161 0.01536 0.24273 38 O 0.00008 -0.02324 -0.00702 39 O -0.02347 -0.00376 0.03635 40 O 0.02346 -0.00288 0.03588 41 O 0.12125 0.01468 0.18098 42 O -0.12110 0.02002 0.17894 43 O 0.00001 -0.00217 1.52284 44 O 0.00001 -0.00024 1.51626 45 O -0.00000 0.00114 1.51238 46 Ru 0.00001 -0.00355 1.63802 47 Ru 0.00000 0.00852 -2.46408 48 Ru 0.00003 -0.00067 0.14643 49 Ru -0.00023 0.01334 -0.28290 50 Ru 0.00013 0.13605 -0.09947 51 Ru -0.00028 -0.00789 0.01293 52 Ru 0.00244 0.01064 0.10036 53 Ru 0.00078 -0.30741 0.23633 54 Ru 0.00002 0.00545 1.65472 55 Ru -0.00003 0.00420 -2.44731 56 Ru -0.00013 -0.05492 0.29537 57 Ru -0.00012 0.05891 -0.22661 58 Ru -0.00020 -0.05823 -0.32012 59 Ru 0.00008 -0.00237 0.00566 60 Ru -0.00061 -1.04005 -1.18639 61 Ru 0.00001 -0.00398 1.64458 62 Ru -0.00000 -0.01479 -2.46293 63 Ru -0.00014 0.04162 0.30908 64 Ru -0.00011 -0.01113 -0.27497 65 Ru -0.00015 0.14185 0.07814 66 Ru -0.00001 -0.01161 0.01447 67 O -0.00610 -0.04615 -0.01065 68 Ni 0.00009 0.24352 0.03217 69 Ni 0.00018 0.24270 -0.05744 70 O 0.03923 -0.11279 0.05121 71 Ni 0.00004 0.12332 -0.27266 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197699 -0.000833 20.149730 ( 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 -0.001322 0.077283 23.334260 ( 0.0000, 0.0000, 0.0000) 9 O 3.197690 0.000001 22.725538 ( 0.0000, 0.0000, 0.0000) 10 O 1.245375 1.550829 21.413104 ( 0.0000, 0.0000, 0.0000) 11 O 5.149927 1.551025 21.412869 ( 0.0000, 0.0000, 0.0000) 12 O 0.000143 0.046760 25.844059 ( 0.0000, 0.0000, 0.0000) 13 O 4.410032 1.515452 24.736907 ( 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 3.197659 3.105614 20.161726 ( 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 -0.000479 3.086271 23.386720 ( 0.0000, 0.0000, 0.0000) 23 O 3.197769 3.096893 22.598028 ( 0.0000, 0.0000, 0.0000) 24 O 1.235653 4.660447 21.419464 ( 0.0000, 0.0000, 0.0000) 25 O 5.159790 4.660519 21.419106 ( 0.0000, 0.0000, 0.0000) 26 O -0.000386 3.111993 25.784601 ( 0.0000, 0.0000, 0.0000) 27 O 4.450276 4.698100 24.781220 ( 0.0000, 0.0000, 0.0000) 28 O 1.944286 4.698042 24.780974 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197628 6.218054 20.162409 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000416 6.197702 23.452114 ( 0.0000, 0.0000, 0.0000) 38 O 3.197670 6.224549 22.579836 ( 0.0000, 0.0000, 0.0000) 39 O 1.242639 7.775437 21.423120 ( 0.0000, 0.0000, 0.0000) 40 O 5.152626 7.775174 21.422898 ( 0.0000, 0.0000, 0.0000) 41 O 4.428382 7.747110 24.729948 ( 0.0000, 0.0000, 0.0000) 42 O 1.965219 7.746692 24.728947 ( 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 -0.000164 -0.000560 21.444710 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197673 1.514565 21.453734 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196532 -0.057275 25.022446 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000862 1.485252 24.710485 ( 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 0.000003 3.119616 21.437048 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197722 4.657831 21.413757 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000401 4.647055 24.679641 ( 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 -0.000013 6.226501 21.452413 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197655 7.810200 21.453088 ( 0.0000, 0.0000, 0.0000) 67 O 3.194444 -0.012074 26.704361 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197191 6.190355 24.530857 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197191 3.115393 24.559673 ( 0.0000, 0.0000, 2.8000) 70 O 1.983661 1.515860 24.734950 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000692 7.812132 24.631390 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:46:03 -1.98 +inf -508.424526 3 1 +5.0361 iter: 2 05:47:06 -2.36 -2.63 -516.043147 3 1 +3.8266 iter: 3 05:48:09 -2.52 -1.64 -508.296865 3 1 +4.4504 iter: 4 05:49:12 -3.09 -2.55 -508.281222 3 1 +4.8902 iter: 5 05:50:15 -3.67 -2.89 -508.259298 3 1 +5.0146 iter: 6 05:51:17 -4.12 -3.18 -508.256291 2 1 +5.0792 iter: 7 05:52:21 -4.44 -3.33 -508.256024 3 1 +5.1080 iter: 8 05:53:24 -4.75 -3.39 -508.252020 3 1 +5.1381 iter: 9 05:54:27 -4.68 -3.40 -508.266209 2 1 +5.1138 iter: 10 05:55:30 -4.75 -3.12 -508.256499 3 1 +5.1841 iter: 11 05:56:33 -5.03 -3.44 -508.255515 3 1 +5.1631 iter: 12 05:57:36 -5.22 -3.53 -508.258293 2 1 +5.1685 iter: 13 05:58:39 -5.38 -3.44 -508.256707 2 1 +5.1904 iter: 14 05:59:42 -5.36 -3.66 -508.253488 2 1 +5.2235 iter: 15 06:00:45 -5.68 -3.66 -508.255851 2 1 +5.2212 iter: 16 06:01:48 -6.22 -3.97 -508.256016 2 1 +5.2307 iter: 17 06:02:51 -6.46 -4.06 -508.255759 2 1 +5.2313 iter: 18 06:03:54 -6.47 -4.02 -508.255485 2 1 +5.2469 iter: 19 06:04:57 -6.25 -4.19 -508.256233 2 1 +5.2645 iter: 20 06:06:00 -6.07 -4.38 -508.256540 2 1 +5.2837 iter: 21 06:07:03 -6.51 -4.35 -508.256969 2 1 +5.2871 iter: 22 06:08:06 -6.66 -4.46 -508.257036 2 1 +5.2971 iter: 23 06:09:09 -6.90 -4.51 -508.257145 2 1 +5.3030 iter: 24 06:10:12 -7.04 -4.56 -508.257662 2 1 +5.3082 iter: 25 06:11:15 -6.86 -4.53 -508.257481 2 1 +5.3220 iter: 26 06:12:18 -6.56 -4.43 -508.258302 2 1 +5.3366 iter: 27 06:13:21 -6.44 -4.73 -508.258770 2 1 +5.3504 iter: 28 06:14:24 -6.55 -4.64 -508.259032 2 1 +5.3627 iter: 29 06:15:27 -6.85 -4.77 -508.259152 2 1 +5.3673 iter: 30 06:16:30 -6.53 -4.72 -508.258172 2 1 +5.3494 iter: 31 06:17:33 -6.93 -4.52 -508.258079 2 1 +5.3448 iter: 32 06:18:36 -6.73 -4.50 -508.259159 2 1 +5.3575 iter: 33 06:19:39 -7.24 -4.47 -508.259004 2 1 +5.3594 iter: 34 06:20:42 -7.47 -4.59 -508.259010 2 1 +5.3624 Converged after 34 iterations. Dipole moment: (-56.355140, -53.132441, -0.153165) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.331694) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004566) 1 O ( 0.000000, 0.000000, 0.025493) 2 O ( 0.000000, 0.000000, -0.011519) 3 O ( 0.000000, 0.000000, -0.011520) 4 O ( 0.000000, 0.000000, -0.016998) 5 O ( 0.000000, 0.000000, 0.002062) 6 O ( 0.000000, 0.000000, -0.000924) 7 O ( 0.000000, 0.000000, -0.000925) 8 O ( 0.000000, 0.000000, 0.067120) 9 O ( 0.000000, 0.000000, -0.009164) 10 O ( 0.000000, 0.000000, -0.000815) 11 O ( 0.000000, 0.000000, -0.000809) 12 O ( 0.000000, 0.000000, 0.212222) 13 O ( 0.000000, 0.000000, 0.050461) 14 O ( 0.000000, 0.000000, -0.001516) 15 O ( 0.000000, 0.000000, 0.024705) 16 O ( 0.000000, 0.000000, -0.011983) 17 O ( 0.000000, 0.000000, -0.011985) 18 O ( 0.000000, 0.000000, -0.005906) 19 O ( 0.000000, 0.000000, 0.006204) 20 O ( 0.000000, 0.000000, -0.001166) 21 O ( 0.000000, 0.000000, -0.001165) 22 O ( 0.000000, 0.000000, -0.011458) 23 O ( 0.000000, 0.000000, 0.069579) 24 O ( 0.000000, 0.000000, -0.000303) 25 O ( 0.000000, 0.000000, -0.000291) 26 O ( 0.000000, 0.000000, 0.047067) 27 O ( 0.000000, 0.000000, 0.016542) 28 O ( 0.000000, 0.000000, 0.016550) 29 O ( 0.000000, 0.000000, -0.005351) 30 O ( 0.000000, 0.000000, 0.023859) 31 O ( 0.000000, 0.000000, -0.013011) 32 O ( 0.000000, 0.000000, -0.013012) 33 O ( 0.000000, 0.000000, -0.005551) 34 O ( 0.000000, 0.000000, -0.000147) 35 O ( 0.000000, 0.000000, -0.000911) 36 O ( 0.000000, 0.000000, -0.000910) 37 O ( 0.000000, 0.000000, 0.009103) 38 O ( 0.000000, 0.000000, 0.059998) 39 O ( 0.000000, 0.000000, 0.001572) 40 O ( 0.000000, 0.000000, 0.001588) 41 O ( 0.000000, 0.000000, 0.039807) 42 O ( 0.000000, 0.000000, 0.039822) 43 O ( 0.000000, 0.000000, 0.139756) 44 O ( 0.000000, 0.000000, 0.141247) 45 O ( 0.000000, 0.000000, 0.141310) 46 Ru ( 0.000000, 0.000000, -0.192113) 47 Ru ( 0.000000, 0.000000, 0.577768) 48 Ru ( 0.000000, 0.000000, -0.086002) 49 Ru ( 0.000000, 0.000000, 0.057753) 50 Ru ( 0.000000, 0.000000, -0.119475) 51 Ru ( 0.000000, 0.000000, -0.016297) 52 Ru ( 0.000000, 0.000000, -0.009749) 53 Ru ( 0.000000, 0.000000, 0.691552) 54 Ru ( 0.000000, 0.000000, -0.158441) 55 Ru ( 0.000000, 0.000000, 0.583369) 56 Ru ( 0.000000, 0.000000, -0.073450) 57 Ru ( 0.000000, 0.000000, 0.014063) 58 Ru ( 0.000000, 0.000000, -0.017651) 59 Ru ( 0.000000, 0.000000, -0.055990) 60 Ru ( 0.000000, 0.000000, -0.448388) 61 Ru ( 0.000000, 0.000000, -0.202977) 62 Ru ( 0.000000, 0.000000, 0.581139) 63 Ru ( 0.000000, 0.000000, -0.079009) 64 Ru ( 0.000000, 0.000000, 0.042871) 65 Ru ( 0.000000, 0.000000, 0.082570) 66 Ru ( 0.000000, 0.000000, -0.098723) 67 O ( 0.000000, 0.000000, -0.023997) 68 Ni ( 0.000000, 0.000000, 0.956755) 69 Ni ( 0.000000, 0.000000, 1.165135) 70 O ( 0.000000, 0.000000, 0.050590) 71 Ni ( 0.000000, 0.000000, 0.619373) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +381.736869 Potential: -531.962925 External: +0.000000 XC: -380.448274 Entropy (-ST): -1.618142 Local: +23.224391 -------------------------- Free energy: -509.068080 Extrapolated: -508.259010 Dipole-layer corrected work functions: 5.646690, 6.111380 eV Spin contamination: 2.026359 electrons Fermi level: -5.87903 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.08952 0.29712 -5.82762 0.12474 0 335 -6.05246 0.28332 -5.80692 0.10905 0 336 -5.95749 0.22889 -5.74812 0.07088 0 337 -5.92591 0.20503 -5.74447 0.06886 1 334 -6.04248 0.27893 -5.83254 0.12861 1 335 -6.01291 0.26410 -5.77880 0.08949 1 336 -5.97719 0.24247 -5.74425 0.06874 1 337 -5.94414 0.21908 -5.68312 0.04119 No gap Forces in eV/Ang: 0 O 0.00003 -0.01043 -0.33449 1 O 0.00001 0.00525 0.42356 2 O -0.46684 -0.00316 -0.66728 3 O 0.46682 -0.00316 -0.66728 4 O -0.00018 -0.02608 -0.02671 5 O 0.00021 0.04556 0.52413 6 O -0.00977 0.01352 -0.07362 7 O 0.00980 0.01347 -0.07357 8 O -0.00156 0.10419 -0.21491 9 O 0.00001 -0.03799 0.02820 10 O 0.00085 0.11938 -0.01229 11 O -0.00163 0.11931 -0.01223 12 O -0.00196 -0.18004 0.06978 13 O -0.05858 -0.08864 0.03395 14 O 0.00001 0.01379 -0.32755 15 O 0.00004 0.00815 0.40516 16 O -0.47326 -0.00024 -0.66594 17 O 0.47327 -0.00023 -0.66593 18 O 0.00001 -0.02376 -0.01135 19 O 0.00043 -0.10483 0.41689 20 O -0.06387 -0.00058 -0.05350 21 O 0.06380 -0.00059 -0.05356 22 O 0.00043 0.31199 0.13181 23 O -0.00022 0.04845 0.06246 24 O -0.02170 0.13231 0.03138 25 O 0.02165 0.13206 0.03146 26 O 0.00191 -0.52117 -0.08727 27 O 0.17684 -0.01136 0.23145 28 O -0.17710 -0.01267 0.23194 29 O 0.00000 -0.03375 -0.34615 30 O 0.00005 -0.00482 0.39348 31 O -0.46429 0.00327 -0.66846 32 O 0.46428 0.00328 -0.66846 33 O 0.00008 0.02936 -0.02000 34 O 0.00054 -0.09730 0.59534 35 O -0.01239 -0.01355 -0.06799 36 O 0.01236 -0.01350 -0.06797 37 O -0.00069 0.01299 -0.00625 38 O 0.00004 -0.01149 0.01612 39 O 0.00494 0.00369 0.03997 40 O -0.00501 0.00438 0.03924 41 O 0.05111 0.04701 0.15819 42 O -0.05458 0.04845 0.15689 43 O 0.00002 -0.00208 1.52430 44 O 0.00000 0.00029 1.51691 45 O -0.00000 0.00086 1.51356 46 Ru 0.00001 -0.00316 1.63744 47 Ru 0.00000 0.00830 -2.46134 48 Ru 0.00002 -0.00172 0.13882 49 Ru -0.00022 0.00255 -0.29301 50 Ru 0.00011 0.13621 -0.14554 51 Ru -0.00026 0.01176 0.04844 52 Ru 0.00165 -0.01126 0.12381 53 Ru 0.00117 -0.18360 0.30844 54 Ru 0.00002 0.00490 1.65614 55 Ru -0.00002 0.00440 -2.44457 56 Ru -0.00012 -0.05789 0.29399 57 Ru -0.00012 0.05853 -0.21906 58 Ru -0.00028 -0.12809 -0.36368 59 Ru 0.00001 0.00800 0.03525 60 Ru -0.00100 -0.63291 -0.81174 61 Ru 0.00001 -0.00408 1.64610 62 Ru -0.00001 -0.01504 -2.46014 63 Ru -0.00014 0.04469 0.31102 64 Ru -0.00011 -0.00893 -0.27515 65 Ru -0.00014 0.13060 0.10272 66 Ru -0.00008 -0.02128 0.02962 67 O -0.00677 -0.04670 -0.01597 68 Ni -0.00014 0.29832 0.01659 69 Ni 0.00021 0.24527 0.00908 70 O 0.06609 -0.09364 0.03538 71 Ni 0.00002 0.14922 -0.18878 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197694 -0.001731 20.149039 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001361 0.083779 23.327396 ( 0.0000, 0.0000, 0.0000) 9 O 3.197685 -0.000989 22.726821 ( 0.0000, 0.0000, 0.0000) 10 O 1.246282 1.552819 21.412742 ( 0.0000, 0.0000, 0.0000) 11 O 5.149001 1.553006 21.412509 ( 0.0000, 0.0000, 0.0000) 12 O 0.000087 0.042765 25.844683 ( 0.0000, 0.0000, 0.0000) 13 O 4.409929 1.512085 24.738295 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197660 3.105304 20.161675 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000468 3.090386 23.388578 ( 0.0000, 0.0000, 0.0000) 23 O 3.197763 3.098537 22.600806 ( 0.0000, 0.0000, 0.0000) 24 O 1.235572 4.663494 21.419978 ( 0.0000, 0.0000, 0.0000) 25 O 5.159871 4.663561 21.419620 ( 0.0000, 0.0000, 0.0000) 26 O -0.000338 3.103877 25.784245 ( 0.0000, 0.0000, 0.0000) 27 O 4.459326 4.703164 24.789742 ( 0.0000, 0.0000, 0.0000) 28 O 1.935195 4.703080 24.789483 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197631 6.218540 20.162550 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000433 6.197609 23.462677 ( 0.0000, 0.0000, 0.0000) 38 O 3.197673 6.223811 22.579813 ( 0.0000, 0.0000, 0.0000) 39 O 1.241654 7.775585 21.424124 ( 0.0000, 0.0000, 0.0000) 40 O 5.153608 7.775347 21.423889 ( 0.0000, 0.0000, 0.0000) 41 O 4.433842 7.747415 24.735153 ( 0.0000, 0.0000, 0.0000) 42 O 1.959676 7.747075 24.734144 ( 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 -0.000159 0.002994 21.441957 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197663 1.513939 21.453492 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196583 -0.055585 25.024221 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000838 1.478285 24.715766 ( 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 -0.000001 3.120940 21.430862 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197724 4.657588 21.413366 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000424 4.621344 24.648999 ( 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 -0.000016 6.229567 21.452819 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197655 7.810452 21.453165 ( 0.0000, 0.0000, 0.0000) 67 O 3.194267 -0.013400 26.705376 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197178 6.194988 24.531793 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197195 3.121002 24.558432 ( 0.0000, 0.0000, 2.8000) 70 O 1.983930 1.512372 24.736416 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000697 7.816480 24.623163 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:23:00 -1.94 +inf -508.392399 3 1 +5.6594 iter: 2 06:24:03 -2.68 -2.71 -509.823327 4 1 +4.1679 iter: 3 06:25:06 -2.90 -2.03 -508.413021 3 1 +5.1054 iter: 4 06:26:10 -3.38 -2.51 -508.335055 3 1 +5.3646 iter: 5 06:27:12 -4.07 -2.98 -508.314527 3 1 +5.4995 iter: 6 06:28:15 -4.33 -3.25 -508.315638 3 1 +5.5214 iter: 7 06:29:18 -4.55 -3.20 -508.316171 2 1 +5.5159 iter: 8 06:30:21 -4.85 -3.47 -508.315882 2 1 +5.5743 iter: 9 06:31:24 -4.89 -3.23 -508.317843 3 1 +5.5428 iter: 10 06:32:27 -4.93 -3.50 -508.316157 2 1 +5.5672 iter: 11 06:33:31 -5.06 -3.86 -508.318234 2 1 +5.5811 iter: 12 06:34:33 -5.64 -3.84 -508.316273 2 1 +5.5864 iter: 13 06:35:36 -5.87 -3.88 -508.318412 2 1 +5.5906 iter: 14 06:36:39 -6.28 -3.91 -508.317955 2 1 +5.6026 iter: 15 06:37:42 -6.46 -4.07 -508.318988 2 1 +5.5984 iter: 16 06:38:45 -6.43 -3.86 -508.318206 2 1 +5.6138 iter: 17 06:39:48 -6.51 -4.24 -508.318931 2 1 +5.6231 iter: 18 06:40:51 -6.29 -4.22 -508.318507 2 1 +5.6402 iter: 19 06:41:54 -6.57 -4.17 -508.319218 2 1 +5.6440 iter: 20 06:42:57 -6.69 -4.48 -508.319424 2 1 +5.6549 iter: 21 06:44:01 -6.75 -4.46 -508.319724 2 1 +5.6574 iter: 22 06:45:03 -6.87 -4.39 -508.319573 2 1 +5.6686 iter: 23 06:46:06 -7.01 -4.31 -508.320041 2 1 +5.6738 iter: 24 06:47:09 -6.99 -4.60 -508.320273 2 1 +5.6822 iter: 25 06:48:12 -6.75 -4.60 -508.320774 2 1 +5.6906 iter: 26 06:49:15 -6.85 -4.78 -508.320986 2 1 +5.6975 iter: 27 06:50:18 -7.15 -4.88 -508.321118 2 1 +5.7004 iter: 28 06:51:21 -7.57 -4.80 -508.321099 2 1 +5.7023 Converged after 28 iterations. Dipole moment: (-56.347095, -53.228385, -0.155403) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.677684) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004584) 1 O ( 0.000000, 0.000000, 0.025623) 2 O ( 0.000000, 0.000000, -0.011934) 3 O ( 0.000000, 0.000000, -0.011935) 4 O ( 0.000000, 0.000000, -0.017638) 5 O ( 0.000000, 0.000000, 0.001796) 6 O ( 0.000000, 0.000000, -0.000894) 7 O ( 0.000000, 0.000000, -0.000895) 8 O ( 0.000000, 0.000000, 0.075414) 9 O ( 0.000000, 0.000000, -0.009056) 10 O ( 0.000000, 0.000000, -0.000885) 11 O ( 0.000000, 0.000000, -0.000874) 12 O ( 0.000000, 0.000000, 0.229547) 13 O ( 0.000000, 0.000000, 0.053588) 14 O ( 0.000000, 0.000000, -0.001948) 15 O ( 0.000000, 0.000000, 0.024675) 16 O ( 0.000000, 0.000000, -0.012366) 17 O ( 0.000000, 0.000000, -0.012367) 18 O ( 0.000000, 0.000000, -0.005799) 19 O ( 0.000000, 0.000000, 0.005762) 20 O ( 0.000000, 0.000000, -0.001198) 21 O ( 0.000000, 0.000000, -0.001197) 22 O ( 0.000000, 0.000000, -0.011687) 23 O ( 0.000000, 0.000000, 0.070318) 24 O ( 0.000000, 0.000000, -0.000201) 25 O ( 0.000000, 0.000000, -0.000191) 26 O ( 0.000000, 0.000000, 0.071349) 27 O ( 0.000000, 0.000000, 0.020990) 28 O ( 0.000000, 0.000000, 0.020986) 29 O ( 0.000000, 0.000000, -0.005519) 30 O ( 0.000000, 0.000000, 0.023930) 31 O ( 0.000000, 0.000000, -0.013319) 32 O ( 0.000000, 0.000000, -0.013320) 33 O ( 0.000000, 0.000000, -0.005705) 34 O ( 0.000000, 0.000000, -0.000027) 35 O ( 0.000000, 0.000000, -0.000920) 36 O ( 0.000000, 0.000000, -0.000920) 37 O ( 0.000000, 0.000000, 0.014591) 38 O ( 0.000000, 0.000000, 0.059121) 39 O ( 0.000000, 0.000000, 0.001735) 40 O ( 0.000000, 0.000000, 0.001753) 41 O ( 0.000000, 0.000000, 0.043783) 42 O ( 0.000000, 0.000000, 0.043821) 43 O ( 0.000000, 0.000000, 0.140035) 44 O ( 0.000000, 0.000000, 0.141504) 45 O ( 0.000000, 0.000000, 0.141665) 46 Ru ( 0.000000, 0.000000, -0.198691) 47 Ru ( 0.000000, 0.000000, 0.580155) 48 Ru ( 0.000000, 0.000000, -0.086403) 49 Ru ( 0.000000, 0.000000, 0.057892) 50 Ru ( 0.000000, 0.000000, -0.141219) 51 Ru ( 0.000000, 0.000000, -0.011434) 52 Ru ( 0.000000, 0.000000, -0.007821) 53 Ru ( 0.000000, 0.000000, 0.807880) 54 Ru ( 0.000000, 0.000000, -0.163544) 55 Ru ( 0.000000, 0.000000, 0.585840) 56 Ru ( 0.000000, 0.000000, -0.074334) 57 Ru ( 0.000000, 0.000000, 0.008077) 58 Ru ( 0.000000, 0.000000, -0.010545) 59 Ru ( 0.000000, 0.000000, -0.056804) 60 Ru ( 0.000000, 0.000000, -0.392605) 61 Ru ( 0.000000, 0.000000, -0.206626) 62 Ru ( 0.000000, 0.000000, 0.582520) 63 Ru ( 0.000000, 0.000000, -0.079943) 64 Ru ( 0.000000, 0.000000, 0.048523) 65 Ru ( 0.000000, 0.000000, 0.085585) 66 Ru ( 0.000000, 0.000000, -0.104190) 67 O ( 0.000000, 0.000000, -0.025286) 68 Ni ( 0.000000, 0.000000, 0.980882) 69 Ni ( 0.000000, 0.000000, 1.177184) 70 O ( 0.000000, 0.000000, 0.053719) 71 Ni ( 0.000000, 0.000000, 0.675598) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +384.700451 Potential: -534.359654 External: +0.000000 XC: -381.080736 Entropy (-ST): -1.607370 Local: +23.222524 -------------------------- Free energy: -509.124784 Extrapolated: -508.321099 Dipole-layer corrected work functions: 5.647441, 6.118920 eV Spin contamination: 2.007515 electrons Fermi level: -5.88318 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.10914 0.30182 -5.80879 0.10738 0 335 -6.06242 0.28574 -5.80021 0.10123 0 336 -5.96207 0.22920 -5.75139 0.07039 0 337 -5.93621 0.20985 -5.74592 0.06740 1 334 -6.04757 0.27935 -5.80094 0.10175 1 335 -6.01784 0.26452 -5.78024 0.08773 1 336 -5.98386 0.24413 -5.74684 0.06789 1 337 -5.95844 0.22658 -5.67316 0.03636 No gap Forces in eV/Ang: 0 O 0.00003 -0.00895 -0.33501 1 O 0.00001 0.00504 0.42442 2 O -0.46665 -0.00337 -0.66836 3 O 0.46664 -0.00337 -0.66836 4 O -0.00018 -0.01746 -0.01365 5 O 0.00026 0.04493 0.51633 6 O -0.00952 0.01418 -0.07297 7 O 0.00954 0.01414 -0.07292 8 O -0.00266 0.03689 -0.17097 9 O 0.00018 -0.03597 0.01322 10 O -0.00836 0.13841 -0.02607 11 O 0.00751 0.13873 -0.02613 12 O -0.00211 -0.21520 0.09275 13 O -0.07279 -0.07486 0.02117 14 O 0.00001 0.01778 -0.33001 15 O 0.00003 0.00860 0.40517 16 O -0.47464 -0.00051 -0.66673 17 O 0.47464 -0.00051 -0.66671 18 O 0.00000 -0.02110 -0.00272 19 O 0.00043 -0.08341 0.38898 20 O -0.06529 -0.00018 -0.05281 21 O 0.06521 -0.00018 -0.05286 22 O 0.00060 0.17695 -0.03683 23 O -0.00013 0.04139 0.04175 24 O -0.03316 0.13220 0.02878 25 O 0.03290 0.13175 0.02889 26 O 0.00156 -0.61167 -0.13252 27 O 0.12369 -0.09073 0.15071 28 O -0.12168 -0.09043 0.15215 29 O 0.00001 -0.03411 -0.34674 30 O 0.00005 -0.00483 0.39274 31 O -0.46423 0.00374 -0.66897 32 O 0.46422 0.00374 -0.66897 33 O 0.00007 0.02962 -0.02422 34 O 0.00052 -0.09022 0.58271 35 O -0.01177 -0.01516 -0.06939 36 O 0.01174 -0.01512 -0.06936 37 O -0.00087 -0.00709 -0.25503 38 O 0.00001 0.00055 0.03809 39 O 0.02577 0.01754 0.03973 40 O -0.02597 0.01797 0.03896 41 O -0.01694 0.06734 0.13434 42 O 0.01742 0.06624 0.13152 43 O 0.00002 -0.00177 1.52321 44 O 0.00000 0.00073 1.51482 45 O -0.00000 0.00053 1.51215 46 Ru 0.00001 -0.00234 1.63545 47 Ru -0.00000 0.00826 -2.46334 48 Ru 0.00002 -0.00283 0.13121 49 Ru -0.00022 -0.00885 -0.31185 50 Ru -0.00009 0.11638 -0.17412 51 Ru -0.00022 0.02802 0.07462 52 Ru 0.00056 -0.01005 0.12650 53 Ru 0.00168 -0.10153 0.32589 54 Ru 0.00002 0.00435 1.65602 55 Ru -0.00002 0.00436 -2.44649 56 Ru -0.00011 -0.06161 0.29169 57 Ru -0.00012 0.06207 -0.21703 58 Ru -0.00036 -0.13809 -0.35648 59 Ru -0.00008 0.01781 0.05434 60 Ru -0.00078 -0.20910 -0.31341 61 Ru 0.00002 -0.00460 1.64617 62 Ru -0.00001 -0.01520 -2.46167 63 Ru -0.00013 0.04783 0.31084 64 Ru -0.00013 -0.01118 -0.27694 65 Ru -0.00012 0.10328 0.10627 66 Ru -0.00011 -0.02517 0.03816 67 O -0.00808 -0.04703 0.00559 68 Ni -0.00046 0.29496 0.00621 69 Ni 0.00029 0.20701 0.07645 70 O 0.07668 -0.07857 0.01876 71 Ni -0.00018 0.16452 -0.11177 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197685 -0.002808 20.148337 ( 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 -0.001449 0.090831 23.318485 ( 0.0000, 0.0000, 0.0000) 9 O 3.197683 -0.002439 22.728229 ( 0.0000, 0.0000, 0.0000) 10 O 1.247187 1.556631 21.411838 ( 0.0000, 0.0000, 0.0000) 11 O 5.148063 1.556817 21.411605 ( 0.0000, 0.0000, 0.0000) 12 O -0.000001 0.035584 25.846559 ( 0.0000, 0.0000, 0.0000) 13 O 4.409023 1.507615 24.739934 ( 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 3.197661 3.104825 20.161766 ( 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 -0.000448 3.094092 23.387336 ( 0.0000, 0.0000, 0.0000) 23 O 3.197755 3.100748 22.604182 ( 0.0000, 0.0000, 0.0000) 24 O 1.235016 4.668211 21.420768 ( 0.0000, 0.0000, 0.0000) 25 O 5.160420 4.668265 21.420412 ( 0.0000, 0.0000, 0.0000) 26 O -0.000275 3.087727 25.782036 ( 0.0000, 0.0000, 0.0000) 27 O 4.470501 4.707328 24.799885 ( 0.0000, 0.0000, 0.0000) 28 O 1.924030 4.707244 24.799637 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197635 6.219356 20.162482 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000463 6.197073 23.469389 ( 0.0000, 0.0000, 0.0000) 38 O 3.197677 6.223122 22.580481 ( 0.0000, 0.0000, 0.0000) 39 O 1.241003 7.776162 21.425653 ( 0.0000, 0.0000, 0.0000) 40 O 5.154251 7.775955 21.425394 ( 0.0000, 0.0000, 0.0000) 41 O 4.439264 7.748663 24.742136 ( 0.0000, 0.0000, 0.0000) 42 O 1.954223 7.748360 24.741069 ( 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 -0.000157 0.007856 21.436757 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197650 1.513650 21.454204 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196630 -0.053483 25.027304 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000785 1.470493 24.724976 ( 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 -0.000010 3.121506 21.420823 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197725 4.657597 21.413615 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000454 4.595917 24.618121 ( 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 -0.000021 6.233576 21.454090 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197653 7.810533 21.453685 ( 0.0000, 0.0000, 0.0000) 67 O 3.193965 -0.015392 26.707170 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197152 6.202738 24.532808 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197204 3.128701 24.558724 ( 0.0000, 0.0000, 2.8000) 70 O 1.984998 1.507747 24.738060 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000710 7.823377 24.613571 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:53:39 -1.87 +inf -508.559118 3 1 +5.6232 iter: 2 06:54:42 -2.18 -2.56 -520.544017 4 1 +3.7918 iter: 3 06:55:45 -2.36 -1.55 -508.288410 4 1 +5.0476 iter: 4 06:56:48 -2.92 -2.62 -508.378993 3 1 +5.5707 iter: 5 06:57:51 -3.47 -2.87 -508.364427 3 1 +5.7393 iter: 6 06:58:54 -3.91 -3.13 -508.357685 3 1 +5.8304 iter: 7 06:59:57 -4.31 -3.27 -508.362911 3 1 +5.8339 iter: 8 07:01:00 -4.69 -3.25 -508.357466 3 1 +5.8770 iter: 9 07:02:03 -4.72 -3.32 -508.360254 3 1 +5.8560 iter: 10 07:03:06 -4.59 -3.35 -508.364211 2 1 +5.8785 iter: 11 07:04:09 -5.07 -3.37 -508.362842 3 1 +5.8664 iter: 12 07:05:12 -5.30 -3.38 -508.361324 2 1 +5.8845 iter: 13 07:06:15 -5.49 -3.51 -508.361737 2 1 +5.8996 iter: 14 07:07:18 -5.27 -3.60 -508.359993 2 1 +5.9589 iter: 15 07:08:21 -5.46 -3.40 -508.360752 2 1 +5.9376 iter: 16 07:09:24 -6.28 -4.01 -508.360900 2 1 +5.9369 iter: 17 07:10:27 -6.43 -4.06 -508.360423 2 1 +5.9451 iter: 18 07:11:31 -6.44 -4.18 -508.360956 2 1 +5.9586 iter: 19 07:12:33 -6.36 -4.10 -508.361272 2 1 +5.9677 iter: 20 07:13:36 -6.41 -4.27 -508.361627 2 1 +5.9745 iter: 21 07:14:39 -6.80 -4.42 -508.361907 2 1 +5.9794 iter: 22 07:15:42 -7.01 -4.52 -508.362243 2 1 +5.9852 iter: 23 07:16:45 -6.89 -4.64 -508.362498 2 1 +5.9962 iter: 24 07:17:48 -6.77 -4.58 -508.363348 2 1 +5.9996 iter: 25 07:18:51 -6.87 -4.29 -508.363184 2 1 +6.0091 iter: 26 07:19:54 -7.09 -4.85 -508.363378 2 1 +6.0143 iter: 27 07:20:57 -7.14 -4.94 -508.363688 2 1 +6.0208 iter: 28 07:22:00 -7.18 -4.95 -508.363948 2 1 +6.0262 iter: 29 07:23:03 -7.38 -4.87 -508.363976 2 1 +6.0300 iter: 30 07:24:06 -7.53 -5.01 -508.364169 2 1 +6.0340 Converged after 30 iterations. Dipole moment: (-56.338746, -53.091245, -0.156616) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.018945) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004437) 1 O ( 0.000000, 0.000000, 0.025825) 2 O ( 0.000000, 0.000000, -0.012155) 3 O ( 0.000000, 0.000000, -0.012155) 4 O ( 0.000000, 0.000000, -0.018514) 5 O ( 0.000000, 0.000000, 0.001420) 6 O ( 0.000000, 0.000000, -0.000840) 7 O ( 0.000000, 0.000000, -0.000841) 8 O ( 0.000000, 0.000000, 0.084001) 9 O ( 0.000000, 0.000000, -0.008691) 10 O ( 0.000000, 0.000000, -0.000815) 11 O ( 0.000000, 0.000000, -0.000797) 12 O ( 0.000000, 0.000000, 0.244573) 13 O ( 0.000000, 0.000000, 0.057290) 14 O ( 0.000000, 0.000000, -0.002450) 15 O ( 0.000000, 0.000000, 0.024627) 16 O ( 0.000000, 0.000000, -0.012565) 17 O ( 0.000000, 0.000000, -0.012566) 18 O ( 0.000000, 0.000000, -0.005882) 19 O ( 0.000000, 0.000000, 0.004680) 20 O ( 0.000000, 0.000000, -0.001206) 21 O ( 0.000000, 0.000000, -0.001205) 22 O ( 0.000000, 0.000000, -0.009439) 23 O ( 0.000000, 0.000000, 0.071550) 24 O ( 0.000000, 0.000000, 0.000265) 25 O ( 0.000000, 0.000000, 0.000272) 26 O ( 0.000000, 0.000000, 0.089592) 27 O ( 0.000000, 0.000000, 0.024638) 28 O ( 0.000000, 0.000000, 0.024640) 29 O ( 0.000000, 0.000000, -0.005489) 30 O ( 0.000000, 0.000000, 0.024026) 31 O ( 0.000000, 0.000000, -0.013349) 32 O ( 0.000000, 0.000000, -0.013350) 33 O ( 0.000000, 0.000000, -0.006032) 34 O ( 0.000000, 0.000000, -0.000069) 35 O ( 0.000000, 0.000000, -0.000890) 36 O ( 0.000000, 0.000000, -0.000890) 37 O ( 0.000000, 0.000000, 0.019179) 38 O ( 0.000000, 0.000000, 0.058005) 39 O ( 0.000000, 0.000000, 0.002133) 40 O ( 0.000000, 0.000000, 0.002153) 41 O ( 0.000000, 0.000000, 0.048801) 42 O ( 0.000000, 0.000000, 0.048871) 43 O ( 0.000000, 0.000000, 0.140263) 44 O ( 0.000000, 0.000000, 0.141659) 45 O ( 0.000000, 0.000000, 0.141955) 46 Ru ( 0.000000, 0.000000, -0.200923) 47 Ru ( 0.000000, 0.000000, 0.581756) 48 Ru ( 0.000000, 0.000000, -0.086447) 49 Ru ( 0.000000, 0.000000, 0.055796) 50 Ru ( 0.000000, 0.000000, -0.158755) 51 Ru ( 0.000000, 0.000000, -0.005444) 52 Ru ( 0.000000, 0.000000, -0.006631) 53 Ru ( 0.000000, 0.000000, 0.917054) 54 Ru ( 0.000000, 0.000000, -0.167070) 55 Ru ( 0.000000, 0.000000, 0.587154) 56 Ru ( 0.000000, 0.000000, -0.074736) 57 Ru ( 0.000000, 0.000000, -0.000780) 58 Ru ( 0.000000, 0.000000, 0.009697) 59 Ru ( 0.000000, 0.000000, -0.063663) 60 Ru ( 0.000000, 0.000000, -0.365169) 61 Ru ( 0.000000, 0.000000, -0.206047) 62 Ru ( 0.000000, 0.000000, 0.582957) 63 Ru ( 0.000000, 0.000000, -0.080248) 64 Ru ( 0.000000, 0.000000, 0.053767) 65 Ru ( 0.000000, 0.000000, 0.096491) 66 Ru ( 0.000000, 0.000000, -0.111183) 67 O ( 0.000000, 0.000000, -0.026586) 68 Ni ( 0.000000, 0.000000, 1.009488) 69 Ni ( 0.000000, 0.000000, 1.196334) 70 O ( 0.000000, 0.000000, 0.057421) 71 Ni ( 0.000000, 0.000000, 0.739797) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +387.988033 Potential: -537.018198 External: +0.000000 XC: -381.756415 Entropy (-ST): -1.594364 Local: +23.219593 -------------------------- Free energy: -509.161351 Extrapolated: -508.364169 Dipole-layer corrected work functions: 5.647429, 6.122590 eV Spin contamination: 2.004497 electrons Fermi level: -5.88501 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.12494 0.30559 -5.80939 0.10649 0 335 -6.06911 0.28769 -5.76371 0.07639 0 336 -5.96451 0.22964 -5.75290 0.07021 0 337 -5.94841 0.21780 -5.74503 0.06595 1 334 -6.05131 0.28021 -5.78274 0.08817 1 335 -6.02152 0.26553 -5.76165 0.07518 1 336 -5.99560 0.25046 -5.74709 0.06705 1 337 -5.97157 0.23461 -5.66632 0.03364 No gap Forces in eV/Ang: 0 O 0.00002 -0.00769 -0.33480 1 O 0.00001 0.00445 0.42583 2 O -0.46618 -0.00359 -0.66882 3 O 0.46617 -0.00360 -0.66882 4 O -0.00017 -0.00415 0.00963 5 O 0.00034 0.04730 0.49794 6 O -0.00926 0.01508 -0.07115 7 O 0.00928 0.01505 -0.07111 8 O 0.00396 -0.02335 -0.10333 9 O 0.00037 -0.02844 -0.00419 10 O -0.00181 0.14620 -0.04942 11 O 0.00064 0.14687 -0.05002 12 O -0.00205 -0.20309 0.11954 13 O -0.07484 -0.04815 0.00245 14 O 0.00001 0.02287 -0.33079 15 O 0.00003 0.00927 0.40551 16 O -0.47584 -0.00087 -0.66675 17 O 0.47585 -0.00087 -0.66674 18 O -0.00005 -0.00727 0.01180 19 O 0.00043 -0.06432 0.32911 20 O -0.06676 0.00008 -0.05129 21 O 0.06668 0.00009 -0.05134 22 O 0.00084 -0.04696 -0.26770 23 O -0.00006 0.04127 0.03444 24 O -0.03915 0.11369 0.01909 25 O 0.03889 0.11294 0.01908 26 O 0.00085 -0.65759 -0.15373 27 O 0.04569 -0.13072 0.05576 28 O -0.04296 -0.13060 0.05625 29 O 0.00001 -0.03349 -0.34605 30 O 0.00004 -0.00482 0.39194 31 O -0.46432 0.00439 -0.66886 32 O 0.46431 0.00439 -0.66886 33 O 0.00004 0.02317 -0.01960 34 O 0.00050 -0.07140 0.57283 35 O -0.01077 -0.01690 -0.07112 36 O 0.01074 -0.01687 -0.07109 37 O -0.00158 -0.04039 -0.45018 38 O 0.00002 0.01290 0.06556 39 O 0.03975 0.03980 0.03017 40 O -0.04010 0.03997 0.02949 41 O -0.08509 0.07100 0.10719 42 O 0.08703 0.06993 0.10511 43 O 0.00002 -0.00129 1.52360 44 O 0.00000 0.00121 1.51430 45 O -0.00000 0.00013 1.51227 46 Ru 0.00002 -0.00166 1.63466 47 Ru 0.00000 0.00813 -2.46330 48 Ru 0.00001 -0.00388 0.12732 49 Ru -0.00022 -0.02115 -0.34237 50 Ru -0.00039 0.07717 -0.17681 51 Ru -0.00022 0.04281 0.09429 52 Ru -0.00011 -0.00637 0.12217 53 Ru 0.00171 -0.06893 0.25633 54 Ru 0.00002 0.00401 1.65635 55 Ru -0.00002 0.00449 -2.44619 56 Ru -0.00010 -0.06618 0.29260 57 Ru -0.00011 0.07097 -0.22256 58 Ru -0.00040 -0.08817 -0.27431 59 Ru -0.00018 0.02523 0.07199 60 Ru -0.00020 0.21728 0.20457 61 Ru 0.00002 -0.00518 1.64754 62 Ru -0.00001 -0.01544 -2.46080 63 Ru -0.00012 0.05127 0.31157 64 Ru -0.00014 -0.02044 -0.28255 65 Ru -0.00016 0.06049 0.10508 66 Ru -0.00014 -0.01881 0.04508 67 O -0.01069 -0.04406 0.04650 68 Ni -0.00033 0.22618 0.00247 69 Ni 0.00037 0.13088 0.13762 70 O 0.07326 -0.04959 -0.00117 71 Ni -0.00034 0.15108 -0.04001 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197678 -0.003462 20.148193 ( 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 -0.001405 0.094819 23.311899 ( 0.0000, 0.0000, 0.0000) 9 O 3.197688 -0.003675 22.728978 ( 0.0000, 0.0000, 0.0000) 10 O 1.247853 1.560917 21.410446 ( 0.0000, 0.0000, 0.0000) 11 O 5.147359 1.561112 21.410202 ( 0.0000, 0.0000, 0.0000) 12 O -0.000083 0.028526 25.849418 ( 0.0000, 0.0000, 0.0000) 13 O 4.407564 1.504273 24.740904 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197660 3.104553 20.162105 ( 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 -0.000423 3.093888 23.381241 ( 0.0000, 0.0000, 0.0000) 23 O 3.197749 3.102716 22.606807 ( 0.0000, 0.0000, 0.0000) 24 O 1.234144 4.672504 21.421422 ( 0.0000, 0.0000, 0.0000) 25 O 5.161284 4.672539 21.421065 ( 0.0000, 0.0000, 0.0000) 26 O -0.000230 3.069011 25.778641 ( 0.0000, 0.0000, 0.0000) 27 O 4.477933 4.708359 24.806509 ( 0.0000, 0.0000, 0.0000) 28 O 1.916647 4.708274 24.806266 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197637 6.220104 20.162270 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000508 6.195955 23.467188 ( 0.0000, 0.0000, 0.0000) 38 O 3.197680 6.222909 22.581934 ( 0.0000, 0.0000, 0.0000) 39 O 1.241131 7.777213 21.426942 ( 0.0000, 0.0000, 0.0000) 40 O 5.154113 7.777026 21.426661 ( 0.0000, 0.0000, 0.0000) 41 O 4.441403 7.750340 24.747833 ( 0.0000, 0.0000, 0.0000) 42 O 1.952097 7.750049 24.746710 ( 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 -0.000164 0.011645 21.431226 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197639 1.514051 21.455909 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196655 -0.052037 25.030644 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000730 1.464768 24.733446 ( 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 -0.000021 3.121464 21.411755 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197723 4.657952 21.414736 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000472 4.585062 24.604330 ( 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 -0.000026 6.236554 21.456053 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197651 7.810457 21.454595 ( 0.0000, 0.0000, 0.0000) 67 O 3.193616 -0.017214 26.709379 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197132 6.209839 24.533496 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197215 3.134652 24.561045 ( 0.0000, 0.0000, 2.8000) 70 O 1.986497 1.504305 24.738980 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000724 7.829659 24.607254 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:26:27 -2.24 +inf -508.404162 3 1 +6.1151 iter: 2 07:27:30 -3.06 -3.15 -508.473549 3 1 +6.1978 iter: 3 07:28:33 -3.52 -2.61 -508.481237 3 1 +5.9116 iter: 4 07:29:36 -3.97 -2.65 -508.398050 3 1 +6.0665 iter: 5 07:30:39 -4.52 -3.21 -508.389650 3 1 +6.1250 iter: 6 07:31:42 -4.75 -3.44 -508.390051 2 1 +6.1682 iter: 7 07:32:45 -4.92 -3.29 -508.389821 3 1 +6.1577 iter: 8 07:33:48 -5.14 -3.61 -508.389774 2 1 +6.1559 iter: 9 07:34:51 -5.24 -3.77 -508.390064 2 1 +6.1813 iter: 10 07:35:54 -5.24 -3.51 -508.393954 2 1 +6.1542 iter: 11 07:36:57 -5.53 -3.57 -508.390334 3 1 +6.1529 iter: 12 07:38:00 -6.06 -3.90 -508.390826 2 1 +6.1619 iter: 13 07:39:03 -6.38 -4.16 -508.391050 2 1 +6.1648 iter: 14 07:40:06 -6.78 -4.19 -508.391077 2 1 +6.1676 iter: 15 07:41:09 -6.84 -4.25 -508.390965 2 1 +6.1775 iter: 16 07:42:12 -6.93 -4.21 -508.391627 2 1 +6.1735 iter: 17 07:43:15 -6.78 -4.20 -508.390945 2 1 +6.1796 iter: 18 07:44:18 -6.85 -4.26 -508.391455 2 1 +6.1846 iter: 19 07:45:21 -6.95 -4.45 -508.391618 2 1 +6.1903 iter: 20 07:46:24 -6.94 -4.58 -508.391743 2 1 +6.1943 iter: 21 07:47:27 -7.26 -4.68 -508.391831 2 1 +6.1976 iter: 22 07:48:31 -7.16 -4.61 -508.392626 2 1 +6.1891 iter: 23 07:49:34 -6.99 -4.06 -508.391951 2 1 +6.1962 iter: 24 07:50:37 -7.46 -4.93 -508.392118 2 1 +6.1990 Converged after 24 iterations. Dipole moment: (-56.341308, -52.756144, -0.154935) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.183466) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004354) 1 O ( 0.000000, 0.000000, 0.025933) 2 O ( 0.000000, 0.000000, -0.012297) 3 O ( 0.000000, 0.000000, -0.012298) 4 O ( 0.000000, 0.000000, -0.019010) 5 O ( 0.000000, 0.000000, 0.001311) 6 O ( 0.000000, 0.000000, -0.000811) 7 O ( 0.000000, 0.000000, -0.000812) 8 O ( 0.000000, 0.000000, 0.086879) 9 O ( 0.000000, 0.000000, -0.008419) 10 O ( 0.000000, 0.000000, -0.000710) 11 O ( 0.000000, 0.000000, -0.000692) 12 O ( 0.000000, 0.000000, 0.250436) 13 O ( 0.000000, 0.000000, 0.059636) 14 O ( 0.000000, 0.000000, -0.002778) 15 O ( 0.000000, 0.000000, 0.024600) 16 O ( 0.000000, 0.000000, -0.012719) 17 O ( 0.000000, 0.000000, -0.012721) 18 O ( 0.000000, 0.000000, -0.006007) 19 O ( 0.000000, 0.000000, 0.003849) 20 O ( 0.000000, 0.000000, -0.001212) 21 O ( 0.000000, 0.000000, -0.001211) 22 O ( 0.000000, 0.000000, -0.006601) 23 O ( 0.000000, 0.000000, 0.072310) 24 O ( 0.000000, 0.000000, 0.000449) 25 O ( 0.000000, 0.000000, 0.000454) 26 O ( 0.000000, 0.000000, 0.098775) 27 O ( 0.000000, 0.000000, 0.025811) 28 O ( 0.000000, 0.000000, 0.025821) 29 O ( 0.000000, 0.000000, -0.005493) 30 O ( 0.000000, 0.000000, 0.024067) 31 O ( 0.000000, 0.000000, -0.013402) 32 O ( 0.000000, 0.000000, -0.013403) 33 O ( 0.000000, 0.000000, -0.006267) 34 O ( 0.000000, 0.000000, -0.000074) 35 O ( 0.000000, 0.000000, -0.000863) 36 O ( 0.000000, 0.000000, -0.000864) 37 O ( 0.000000, 0.000000, 0.020610) 38 O ( 0.000000, 0.000000, 0.057421) 39 O ( 0.000000, 0.000000, 0.002395) 40 O ( 0.000000, 0.000000, 0.002414) 41 O ( 0.000000, 0.000000, 0.052261) 42 O ( 0.000000, 0.000000, 0.052353) 43 O ( 0.000000, 0.000000, 0.140284) 44 O ( 0.000000, 0.000000, 0.141582) 45 O ( 0.000000, 0.000000, 0.141987) 46 Ru ( 0.000000, 0.000000, -0.201978) 47 Ru ( 0.000000, 0.000000, 0.582620) 48 Ru ( 0.000000, 0.000000, -0.086883) 49 Ru ( 0.000000, 0.000000, 0.055216) 50 Ru ( 0.000000, 0.000000, -0.167480) 51 Ru ( 0.000000, 0.000000, -0.000691) 52 Ru ( 0.000000, 0.000000, -0.006109) 53 Ru ( 0.000000, 0.000000, 0.967756) 54 Ru ( 0.000000, 0.000000, -0.169874) 55 Ru ( 0.000000, 0.000000, 0.587712) 56 Ru ( 0.000000, 0.000000, -0.075170) 57 Ru ( 0.000000, 0.000000, -0.005514) 58 Ru ( 0.000000, 0.000000, 0.019686) 59 Ru ( 0.000000, 0.000000, -0.068120) 60 Ru ( 0.000000, 0.000000, -0.362048) 61 Ru ( 0.000000, 0.000000, -0.206102) 62 Ru ( 0.000000, 0.000000, 0.583042) 63 Ru ( 0.000000, 0.000000, -0.080435) 64 Ru ( 0.000000, 0.000000, 0.056203) 65 Ru ( 0.000000, 0.000000, 0.103425) 66 Ru ( 0.000000, 0.000000, -0.115244) 67 O ( 0.000000, 0.000000, -0.027103) 68 Ni ( 0.000000, 0.000000, 1.026811) 69 Ni ( 0.000000, 0.000000, 1.209059) 70 O ( 0.000000, 0.000000, 0.059779) 71 Ni ( 0.000000, 0.000000, 0.771361) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +389.618104 Potential: -538.350830 External: +0.000000 XC: -382.086328 Entropy (-ST): -1.585442 Local: +23.219658 -------------------------- Free energy: -509.184839 Extrapolated: -508.392118 Dipole-layer corrected work functions: 5.647789, 6.117849 eV Spin contamination: 2.022390 electrons Fermi level: -5.88282 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.12894 0.30713 -5.80658 0.10604 0 335 -6.06849 0.28830 -5.75114 0.07045 0 336 -5.96264 0.22986 -5.74094 0.06495 0 337 -5.95655 0.22547 -5.73939 0.06414 1 334 -6.05075 0.28094 -5.77944 0.08745 1 335 -6.02078 0.26631 -5.74742 0.06841 1 336 -6.00157 0.25543 -5.73358 0.06119 1 337 -5.97129 0.23593 -5.66130 0.03280 No gap Forces in eV/Ang: 0 O 0.00002 -0.00658 -0.33528 1 O 0.00002 0.00373 0.42671 2 O -0.46567 -0.00362 -0.66962 3 O 0.46565 -0.00362 -0.66961 4 O -0.00015 0.00850 0.03118 5 O 0.00033 0.05292 0.47298 6 O -0.00943 0.01558 -0.06946 7 O 0.00945 0.01555 -0.06943 8 O 0.00373 -0.06419 -0.01885 9 O 0.00050 -0.01621 -0.00939 10 O 0.01521 0.12365 -0.07543 11 O -0.01604 0.12379 -0.07634 12 O -0.00166 -0.16502 0.15110 13 O -0.06426 -0.03693 -0.00114 14 O 0.00001 0.02526 -0.33195 15 O 0.00003 0.00959 0.40637 16 O -0.47593 -0.00109 -0.66746 17 O 0.47594 -0.00109 -0.66745 18 O -0.00010 0.01001 0.02141 19 O 0.00042 -0.05573 0.26688 20 O -0.06731 0.00065 -0.05068 21 O 0.06723 0.00066 -0.05072 22 O 0.00018 -0.13943 -0.29339 23 O -0.00005 0.04006 0.03860 24 O -0.03739 0.07543 0.00277 25 O 0.03678 0.07456 0.00288 26 O -0.00046 -0.49491 -0.11021 27 O -0.01564 -0.14007 0.01791 28 O 0.01757 -0.14042 0.01758 29 O 0.00001 -0.03188 -0.34384 30 O 0.00004 -0.00487 0.39093 31 O -0.46415 0.00482 -0.66958 32 O 0.46415 0.00482 -0.66958 33 O 0.00003 0.01409 -0.00588 34 O 0.00050 -0.05458 0.57406 35 O -0.01045 -0.01778 -0.07239 36 O 0.01042 -0.01777 -0.07238 37 O -0.00138 -0.04192 -0.44162 38 O 0.00007 0.02174 0.06681 39 O 0.03655 0.05490 0.01453 40 O -0.03705 0.05505 0.01415 41 O -0.09882 0.06366 0.06142 42 O 0.09748 0.06231 0.06288 43 O 0.00002 -0.00101 1.52405 44 O 0.00000 0.00144 1.51437 45 O -0.00000 0.00003 1.51270 46 Ru 0.00002 -0.00139 1.63296 47 Ru -0.00000 0.00777 -2.46539 48 Ru 0.00000 -0.00368 0.13177 49 Ru -0.00020 -0.02858 -0.37259 50 Ru -0.00034 0.04526 -0.14108 51 Ru -0.00036 0.05257 0.08843 52 Ru -0.00080 0.00507 0.11839 53 Ru 0.00137 -0.07954 0.12641 54 Ru 0.00002 0.00389 1.65480 55 Ru -0.00002 0.00481 -2.44808 56 Ru -0.00009 -0.06946 0.29878 57 Ru -0.00011 0.08630 -0.23538 58 Ru -0.00036 -0.00574 -0.16635 59 Ru -0.00022 0.02795 0.06844 60 Ru 0.00023 0.34322 0.38699 61 Ru 0.00002 -0.00535 1.64617 62 Ru -0.00002 -0.01545 -2.46228 63 Ru -0.00011 0.05320 0.31416 64 Ru -0.00015 -0.03620 -0.29203 65 Ru -0.00024 0.03510 0.07839 66 Ru -0.00026 -0.01000 0.03813 67 O -0.01443 -0.03955 0.08946 68 Ni -0.00005 0.13262 0.01615 69 Ni 0.00033 0.06351 0.15606 70 O 0.06123 -0.03561 -0.00508 71 Ni -0.00005 0.09649 -0.01312 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197666 -0.003928 20.148885 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001279 0.097655 23.304571 ( 0.0000, 0.0000, 0.0000) 9 O 3.197705 -0.005360 22.729588 ( 0.0000, 0.0000, 0.0000) 10 O 1.249083 1.568386 21.406983 ( 0.0000, 0.0000, 0.0000) 11 O 5.146070 1.568591 21.406704 ( 0.0000, 0.0000, 0.0000) 12 O -0.000211 0.017039 25.856278 ( 0.0000, 0.0000, 0.0000) 13 O 4.404551 1.499697 24.741969 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197657 3.104593 20.163048 ( 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 -0.000395 3.089833 23.367522 ( 0.0000, 0.0000, 0.0000) 23 O 3.197742 3.105849 22.610704 ( 0.0000, 0.0000, 0.0000) 24 O 1.232326 4.678797 21.422106 ( 0.0000, 0.0000, 0.0000) 25 O 5.163077 4.678788 21.421753 ( 0.0000, 0.0000, 0.0000) 26 O -0.000198 3.037866 25.772654 ( 0.0000, 0.0000, 0.0000) 27 O 4.485679 4.706364 24.814194 ( 0.0000, 0.0000, 0.0000) 28 O 1.909001 4.706266 24.813945 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197641 6.221204 20.162005 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000588 6.193763 23.455002 ( 0.0000, 0.0000, 0.0000) 38 O 3.197686 6.223212 22.585092 ( 0.0000, 0.0000, 0.0000) 39 O 1.242063 7.779747 21.428628 ( 0.0000, 0.0000, 0.0000) 40 O 5.153156 7.779587 21.428314 ( 0.0000, 0.0000, 0.0000) 41 O 4.441591 7.753628 24.755372 ( 0.0000, 0.0000, 0.0000) 42 O 1.951871 7.753311 24.754243 ( 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 -0.000178 0.016737 21.422033 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197617 1.515732 21.459764 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196659 -0.050137 25.036979 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000639 1.456435 24.745003 ( 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 -0.000041 3.121967 21.398517 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197715 4.659001 21.417495 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000483 4.581201 24.598560 ( 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 -0.000038 6.240534 21.459776 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197641 7.810227 21.456420 ( 0.0000, 0.0000, 0.0000) 67 O 3.192870 -0.020146 26.714294 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197109 6.220185 24.534745 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197234 3.142350 24.567318 ( 0.0000, 0.0000, 2.8000) 70 O 1.989477 1.499664 24.739893 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000739 7.838612 24.599925 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:52:55 -2.02 +inf -508.471171 3 1 +6.2499 iter: 2 07:53:59 -2.64 -2.81 -510.149254 3 1 +4.7016 iter: 3 07:55:02 -2.91 -2.02 -508.392768 3 1 +5.8668 iter: 4 07:56:05 -3.49 -2.91 -508.430240 3 1 +6.0735 iter: 5 07:57:08 -3.97 -3.04 -508.427648 3 1 +6.2430 iter: 6 07:58:11 -4.19 -3.19 -508.427366 3 1 +6.2570 iter: 7 07:59:14 -4.56 -3.34 -508.427739 2 1 +6.2679 iter: 8 08:00:17 -4.68 -3.42 -508.431150 3 1 +6.3342 iter: 9 08:01:20 -4.79 -3.08 -508.431249 3 1 +6.2916 iter: 10 08:02:23 -4.91 -3.39 -508.426406 3 1 +6.2767 iter: 11 08:03:26 -4.88 -3.54 -508.425942 3 1 +6.3032 iter: 12 08:04:29 -5.08 -3.73 -508.426075 2 1 +6.3098 iter: 13 08:05:32 -5.60 -3.77 -508.426731 2 1 +6.3044 iter: 14 08:06:35 -6.18 -4.05 -508.426453 2 1 +6.3111 iter: 15 08:07:38 -6.28 -3.94 -508.427511 2 1 +6.3054 iter: 16 08:08:41 -6.55 -4.05 -508.426664 2 1 +6.3072 iter: 17 08:09:44 -6.73 -4.15 -508.427101 2 1 +6.3131 iter: 18 08:10:47 -6.59 -4.18 -508.427247 2 1 +6.3158 iter: 19 08:11:51 -6.49 -4.34 -508.427720 2 1 +6.3159 iter: 20 08:12:54 -6.74 -4.27 -508.427466 2 1 +6.3232 iter: 21 08:13:57 -7.09 -4.40 -508.427821 2 1 +6.3239 iter: 22 08:15:00 -7.24 -4.54 -508.427771 2 1 +6.3275 iter: 23 08:16:03 -7.31 -4.65 -508.428140 2 1 +6.3293 iter: 24 08:17:06 -7.46 -4.57 -508.428119 2 1 +6.3308 Converged after 24 iterations. Dipole moment: (-56.348750, -52.002242, -0.148808) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.317700) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004241) 1 O ( 0.000000, 0.000000, 0.025960) 2 O ( 0.000000, 0.000000, -0.012279) 3 O ( 0.000000, 0.000000, -0.012280) 4 O ( 0.000000, 0.000000, -0.019302) 5 O ( 0.000000, 0.000000, 0.001274) 6 O ( 0.000000, 0.000000, -0.000776) 7 O ( 0.000000, 0.000000, -0.000778) 8 O ( 0.000000, 0.000000, 0.087943) 9 O ( 0.000000, 0.000000, -0.008126) 10 O ( 0.000000, 0.000000, -0.000564) 11 O ( 0.000000, 0.000000, -0.000550) 12 O ( 0.000000, 0.000000, 0.253673) 13 O ( 0.000000, 0.000000, 0.061586) 14 O ( 0.000000, 0.000000, -0.003100) 15 O ( 0.000000, 0.000000, 0.024541) 16 O ( 0.000000, 0.000000, -0.012753) 17 O ( 0.000000, 0.000000, -0.012754) 18 O ( 0.000000, 0.000000, -0.006132) 19 O ( 0.000000, 0.000000, 0.003016) 20 O ( 0.000000, 0.000000, -0.001224) 21 O ( 0.000000, 0.000000, -0.001223) 22 O ( 0.000000, 0.000000, -0.002515) 23 O ( 0.000000, 0.000000, 0.073157) 24 O ( 0.000000, 0.000000, 0.000375) 25 O ( 0.000000, 0.000000, 0.000376) 26 O ( 0.000000, 0.000000, 0.109524) 27 O ( 0.000000, 0.000000, 0.025602) 28 O ( 0.000000, 0.000000, 0.025623) 29 O ( 0.000000, 0.000000, -0.005553) 30 O ( 0.000000, 0.000000, 0.024059) 31 O ( 0.000000, 0.000000, -0.013333) 32 O ( 0.000000, 0.000000, -0.013334) 33 O ( 0.000000, 0.000000, -0.006445) 34 O ( 0.000000, 0.000000, -0.000048) 35 O ( 0.000000, 0.000000, -0.000834) 36 O ( 0.000000, 0.000000, -0.000834) 37 O ( 0.000000, 0.000000, 0.020760) 38 O ( 0.000000, 0.000000, 0.057095) 39 O ( 0.000000, 0.000000, 0.002561) 40 O ( 0.000000, 0.000000, 0.002575) 41 O ( 0.000000, 0.000000, 0.056574) 42 O ( 0.000000, 0.000000, 0.056708) 43 O ( 0.000000, 0.000000, 0.140024) 44 O ( 0.000000, 0.000000, 0.141127) 45 O ( 0.000000, 0.000000, 0.141693) 46 Ru ( 0.000000, 0.000000, -0.200753) 47 Ru ( 0.000000, 0.000000, 0.581404) 48 Ru ( 0.000000, 0.000000, -0.087216) 49 Ru ( 0.000000, 0.000000, 0.055260) 50 Ru ( 0.000000, 0.000000, -0.175003) 51 Ru ( 0.000000, 0.000000, 0.006313) 52 Ru ( 0.000000, 0.000000, -0.004187) 53 Ru ( 0.000000, 0.000000, 1.006919) 54 Ru ( 0.000000, 0.000000, -0.171400) 55 Ru ( 0.000000, 0.000000, 0.586487) 56 Ru ( 0.000000, 0.000000, -0.075619) 57 Ru ( 0.000000, 0.000000, -0.008868) 58 Ru ( 0.000000, 0.000000, 0.025152) 59 Ru ( 0.000000, 0.000000, -0.070785) 60 Ru ( 0.000000, 0.000000, -0.367198) 61 Ru ( 0.000000, 0.000000, -0.205159) 62 Ru ( 0.000000, 0.000000, 0.581394) 63 Ru ( 0.000000, 0.000000, -0.080355) 64 Ru ( 0.000000, 0.000000, 0.057794) 65 Ru ( 0.000000, 0.000000, 0.104735) 66 Ru ( 0.000000, 0.000000, -0.118493) 67 O ( 0.000000, 0.000000, -0.026688) 68 Ni ( 0.000000, 0.000000, 1.046140) 69 Ni ( 0.000000, 0.000000, 1.221094) 70 O ( 0.000000, 0.000000, 0.061771) 71 Ni ( 0.000000, 0.000000, 0.802036) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +390.601187 Potential: -539.171932 External: +0.000000 XC: -382.295787 Entropy (-ST): -1.574345 Local: +23.225585 -------------------------- Free energy: -509.215292 Extrapolated: -508.428119 Dipole-layer corrected work functions: 5.647518, 6.098989 eV Spin contamination: 2.036612 electrons Fermi level: -5.87325 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.12348 0.30810 -5.79554 0.10498 0 335 -6.05916 0.28840 -5.74203 0.07070 0 336 -5.96290 0.23674 -5.72886 0.06364 0 337 -5.95370 0.23031 -5.71032 0.05464 1 334 -6.04257 0.28155 -5.76913 0.08697 1 335 -6.01307 0.26730 -5.73725 0.06808 1 336 -5.99734 0.25857 -5.70213 0.05100 1 337 -5.96101 0.23544 -5.64944 0.03213 No gap Forces in eV/Ang: 0 O 0.00002 -0.00513 -0.33415 1 O 0.00002 0.00227 0.43043 2 O -0.46532 -0.00331 -0.66906 3 O 0.46530 -0.00331 -0.66905 4 O -0.00014 0.02460 0.06159 5 O 0.00030 0.06311 0.43510 6 O -0.01162 0.01591 -0.06657 7 O 0.01162 0.01589 -0.06656 8 O -0.00019 -0.05679 0.05492 9 O 0.00059 0.00601 -0.01460 10 O 0.03540 0.04489 -0.11502 11 O -0.03571 0.04352 -0.11609 12 O -0.00118 -0.14340 0.16171 13 O -0.03535 -0.04147 -0.00422 14 O 0.00001 0.02618 -0.32952 15 O 0.00002 0.00999 0.41147 16 O -0.47580 -0.00132 -0.66683 17 O 0.47581 -0.00133 -0.66682 18 O -0.00023 0.03908 0.02948 19 O 0.00042 -0.04370 0.17707 20 O -0.06814 0.00111 -0.04981 21 O 0.06806 0.00113 -0.04986 22 O -0.00045 -0.08299 -0.14236 23 O -0.00011 0.03982 0.05181 24 O -0.01414 -0.00301 -0.02033 25 O 0.01340 -0.00341 -0.01973 26 O -0.00044 -0.22595 -0.00676 27 O -0.05718 -0.09845 0.01330 28 O 0.05543 -0.09870 0.01311 29 O 0.00001 -0.02705 -0.33829 30 O 0.00003 -0.00521 0.39200 31 O -0.46419 0.00519 -0.66885 32 O 0.46419 0.00520 -0.66886 33 O 0.00001 0.00086 0.01564 34 O 0.00049 -0.02905 0.57876 35 O -0.01093 -0.01768 -0.07320 36 O 0.01090 -0.01768 -0.07320 37 O -0.00011 -0.04043 -0.26283 38 O 0.00012 0.02693 0.05491 39 O 0.02027 0.06531 -0.01315 40 O -0.02099 0.06566 -0.01327 41 O -0.07631 0.06001 -0.01570 42 O 0.07830 0.05631 -0.01483 43 O 0.00003 -0.00089 1.52480 44 O 0.00000 0.00174 1.51514 45 O -0.00000 -0.00004 1.51358 46 Ru 0.00001 -0.00137 1.63438 47 Ru -0.00001 0.00726 -2.46347 48 Ru -0.00000 -0.00126 0.15101 49 Ru -0.00015 -0.03369 -0.41686 50 Ru -0.00015 0.01164 -0.03809 51 Ru -0.00055 0.05674 0.05953 52 Ru -0.00235 0.02580 0.10363 53 Ru 0.00043 -0.13740 -0.11361 54 Ru 0.00002 0.00418 1.65507 55 Ru -0.00002 0.00533 -2.44623 56 Ru -0.00007 -0.07229 0.31627 57 Ru -0.00010 0.11286 -0.25983 58 Ru -0.00024 0.11006 0.05966 59 Ru -0.00028 0.02329 0.05719 60 Ru 0.00095 0.16931 0.26652 61 Ru 0.00001 -0.00543 1.64678 62 Ru -0.00003 -0.01524 -2.45972 63 Ru -0.00008 0.05386 0.32222 64 Ru -0.00014 -0.06547 -0.30881 65 Ru -0.00042 0.00955 0.00424 66 Ru -0.00043 0.01759 0.02087 67 O -0.02206 -0.03766 0.15630 68 Ni 0.00007 -0.01940 0.04094 69 Ni 0.00022 -0.02191 0.13208 70 O 0.03280 -0.04089 -0.00539 71 Ni 0.00028 0.00117 -0.01070 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197657 -0.003675 20.150569 ( 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 -0.001222 0.098104 23.301469 ( 0.0000, 0.0000, 0.0000) 9 O 3.197727 -0.006183 22.729607 ( 0.0000, 0.0000, 0.0000) 10 O 1.250469 1.573513 21.402595 ( 0.0000, 0.0000, 0.0000) 11 O 5.144643 1.573695 21.402274 ( 0.0000, 0.0000, 0.0000) 12 O -0.000309 0.007335 25.863520 ( 0.0000, 0.0000, 0.0000) 13 O 4.402069 1.496209 24.742466 ( 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 3.197650 3.105432 20.164180 ( 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 -0.000387 3.086367 23.357166 ( 0.0000, 0.0000, 0.0000) 23 O 3.197736 3.108453 22.613972 ( 0.0000, 0.0000, 0.0000) 24 O 1.231026 4.682281 21.422086 ( 0.0000, 0.0000, 0.0000) 25 O 5.164347 4.682241 21.421748 ( 0.0000, 0.0000, 0.0000) 26 O -0.000184 3.015169 25.769094 ( 0.0000, 0.0000, 0.0000) 27 O 4.488856 4.703074 24.818843 ( 0.0000, 0.0000, 0.0000) 28 O 1.905841 4.702967 24.818593 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197644 6.221862 20.162155 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000633 6.191677 23.442456 ( 0.0000, 0.0000, 0.0000) 38 O 3.197691 6.223949 22.588036 ( 0.0000, 0.0000, 0.0000) 39 O 1.243042 7.782531 21.429305 ( 0.0000, 0.0000, 0.0000) 40 O 5.152147 7.782393 21.428969 ( 0.0000, 0.0000, 0.0000) 41 O 4.440031 7.756825 24.759270 ( 0.0000, 0.0000, 0.0000) 42 O 1.953479 7.756409 24.758136 ( 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 -0.000189 0.019912 21.416069 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197593 1.517892 21.463226 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196610 -0.048576 25.042792 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000579 1.448829 24.749214 ( 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 -0.000057 3.124352 21.392279 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197705 4.660083 21.420309 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000470 4.582178 24.600460 ( 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 -0.000053 6.243030 21.461980 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197626 7.810473 21.457911 ( 0.0000, 0.0000, 0.0000) 67 O 3.191976 -0.022616 26.720328 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197097 6.225760 24.536299 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197250 3.146328 24.573615 ( 0.0000, 0.0000, 2.8000) 70 O 1.991893 1.496137 24.740284 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000742 7.843706 24.595591 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:19:24 -2.34 +inf -508.672994 3 1 +6.3599 iter: 2 08:20:27 -2.11 -2.44 -529.634487 3 1 +5.1153 iter: 3 08:21:31 -2.11 -1.47 -508.197683 4 1 +5.1177 iter: 4 08:22:34 -2.79 -2.74 -508.415561 3 1 +5.9762 iter: 5 08:23:36 -3.21 -3.05 -508.440984 3 1 +6.1762 iter: 6 08:24:39 -3.66 -3.20 -508.442963 3 1 +6.2851 iter: 7 08:25:42 -4.11 -3.38 -508.441948 3 1 +6.3137 iter: 8 08:26:45 -4.55 -3.47 -508.447849 2 1 +6.3147 iter: 9 08:27:48 -4.70 -3.32 -508.444153 3 1 +6.3917 iter: 10 08:28:51 -5.00 -3.17 -508.441680 2 1 +6.3702 iter: 11 08:29:54 -4.99 -3.65 -508.442918 2 1 +6.3457 iter: 12 08:30:57 -5.04 -3.68 -508.441620 3 1 +6.3750 iter: 13 08:32:00 -5.44 -3.69 -508.441280 3 1 +6.3691 iter: 14 08:33:03 -6.08 -3.94 -508.441658 2 1 +6.3667 iter: 15 08:34:06 -6.37 -4.13 -508.442321 2 1 +6.3600 iter: 16 08:35:09 -6.55 -4.13 -508.441640 2 1 +6.3692 iter: 17 08:36:12 -6.76 -4.06 -508.442086 2 1 +6.3674 iter: 18 08:37:15 -6.79 -4.40 -508.442394 2 1 +6.3654 iter: 19 08:38:18 -6.87 -4.43 -508.442718 2 1 +6.3684 iter: 20 08:39:21 -6.96 -4.41 -508.442371 2 1 +6.3692 iter: 21 08:40:24 -7.23 -4.66 -508.442672 2 1 +6.3708 iter: 22 08:41:27 -7.63 -4.73 -508.442675 2 1 +6.3724 Converged after 22 iterations. Dipole moment: (-56.352142, -51.288454, -0.145282) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.365165) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004079) 1 O ( 0.000000, 0.000000, 0.025944) 2 O ( 0.000000, 0.000000, -0.012148) 3 O ( 0.000000, 0.000000, -0.012148) 4 O ( 0.000000, 0.000000, -0.019210) 5 O ( 0.000000, 0.000000, 0.001316) 6 O ( 0.000000, 0.000000, -0.000778) 7 O ( 0.000000, 0.000000, -0.000780) 8 O ( 0.000000, 0.000000, 0.086997) 9 O ( 0.000000, 0.000000, -0.008089) 10 O ( 0.000000, 0.000000, -0.000497) 11 O ( 0.000000, 0.000000, -0.000485) 12 O ( 0.000000, 0.000000, 0.254546) 13 O ( 0.000000, 0.000000, 0.061802) 14 O ( 0.000000, 0.000000, -0.003237) 15 O ( 0.000000, 0.000000, 0.024513) 16 O ( 0.000000, 0.000000, -0.012687) 17 O ( 0.000000, 0.000000, -0.012688) 18 O ( 0.000000, 0.000000, -0.006253) 19 O ( 0.000000, 0.000000, 0.002650) 20 O ( 0.000000, 0.000000, -0.001241) 21 O ( 0.000000, 0.000000, -0.001240) 22 O ( 0.000000, 0.000000, -0.000052) 23 O ( 0.000000, 0.000000, 0.073643) 24 O ( 0.000000, 0.000000, 0.000201) 25 O ( 0.000000, 0.000000, 0.000199) 26 O ( 0.000000, 0.000000, 0.116146) 27 O ( 0.000000, 0.000000, 0.024807) 28 O ( 0.000000, 0.000000, 0.024821) 29 O ( 0.000000, 0.000000, -0.005594) 30 O ( 0.000000, 0.000000, 0.024057) 31 O ( 0.000000, 0.000000, -0.013180) 32 O ( 0.000000, 0.000000, -0.013181) 33 O ( 0.000000, 0.000000, -0.006477) 34 O ( 0.000000, 0.000000, -0.000080) 35 O ( 0.000000, 0.000000, -0.000835) 36 O ( 0.000000, 0.000000, -0.000835) 37 O ( 0.000000, 0.000000, 0.020009) 38 O ( 0.000000, 0.000000, 0.057078) 39 O ( 0.000000, 0.000000, 0.002523) 40 O ( 0.000000, 0.000000, 0.002533) 41 O ( 0.000000, 0.000000, 0.058846) 42 O ( 0.000000, 0.000000, 0.059009) 43 O ( 0.000000, 0.000000, 0.139712) 44 O ( 0.000000, 0.000000, 0.140613) 45 O ( 0.000000, 0.000000, 0.141270) 46 Ru ( 0.000000, 0.000000, -0.198133) 47 Ru ( 0.000000, 0.000000, 0.580166) 48 Ru ( 0.000000, 0.000000, -0.087945) 49 Ru ( 0.000000, 0.000000, 0.056225) 50 Ru ( 0.000000, 0.000000, -0.182210) 51 Ru ( 0.000000, 0.000000, 0.013412) 52 Ru ( 0.000000, 0.000000, -0.002663) 53 Ru ( 0.000000, 0.000000, 1.022250) 54 Ru ( 0.000000, 0.000000, -0.171619) 55 Ru ( 0.000000, 0.000000, 0.585175) 56 Ru ( 0.000000, 0.000000, -0.076059) 57 Ru ( 0.000000, 0.000000, -0.010403) 58 Ru ( 0.000000, 0.000000, 0.026809) 59 Ru ( 0.000000, 0.000000, -0.072066) 60 Ru ( 0.000000, 0.000000, -0.377312) 61 Ru ( 0.000000, 0.000000, -0.204010) 62 Ru ( 0.000000, 0.000000, 0.579877) 63 Ru ( 0.000000, 0.000000, -0.080032) 64 Ru ( 0.000000, 0.000000, 0.058950) 65 Ru ( 0.000000, 0.000000, 0.101228) 66 Ru ( 0.000000, 0.000000, -0.119485) 67 O ( 0.000000, 0.000000, -0.025766) 68 Ni ( 0.000000, 0.000000, 1.058323) 69 Ni ( 0.000000, 0.000000, 1.226332) 70 O ( 0.000000, 0.000000, 0.062027) 71 Ni ( 0.000000, 0.000000, 0.819412) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +390.546885 Potential: -539.140833 External: +0.000000 XC: -382.290412 Entropy (-ST): -1.568674 Local: +23.226022 -------------------------- Free energy: -509.227012 Extrapolated: -508.442675 Dipole-layer corrected work functions: 5.648375, 6.089148 eV Spin contamination: 2.049961 electrons Fermi level: -5.86876 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11989 0.30831 -5.78997 0.10421 0 335 -6.05408 0.28817 -5.73776 0.07083 0 336 -5.96847 0.24349 -5.72277 0.06283 0 337 -5.94998 0.23086 -5.69980 0.05194 1 334 -6.03854 0.28175 -5.76436 0.08679 1 335 -6.00963 0.26785 -5.73281 0.06811 1 336 -5.99364 0.25903 -5.69072 0.04808 1 337 -5.95556 0.23478 -5.64381 0.03180 No gap Forces in eV/Ang: 0 O 0.00001 -0.00413 -0.33516 1 O 0.00002 0.00094 0.43365 2 O -0.46571 -0.00301 -0.67099 3 O 0.46570 -0.00302 -0.67098 4 O -0.00011 0.03791 0.07190 5 O 0.00030 0.06985 0.39779 6 O -0.01336 0.01570 -0.06507 7 O 0.01335 0.01569 -0.06508 8 O -0.00139 -0.02216 0.05172 9 O 0.00060 0.03071 -0.01575 10 O 0.03035 -0.02931 -0.11790 11 O -0.03014 -0.03027 -0.11900 12 O -0.00164 -0.04869 0.08836 13 O -0.00416 -0.02758 -0.01365 14 O 0.00001 0.02607 -0.32803 15 O 0.00002 0.00989 0.41610 16 O -0.47577 -0.00148 -0.66872 17 O 0.47578 -0.00148 -0.66870 18 O -0.00030 0.05717 0.02477 19 O 0.00041 -0.02991 0.11890 20 O -0.06768 0.00137 -0.05057 21 O 0.06760 0.00140 -0.05063 22 O 0.00062 0.00900 0.05550 23 O -0.00021 0.02598 0.06274 24 O 0.01566 -0.04785 -0.03467 25 O -0.01636 -0.04761 -0.03410 26 O -0.00089 0.04338 0.05568 27 O -0.07820 -0.03247 0.00171 28 O 0.07539 -0.03191 0.00119 29 O 0.00001 -0.02192 -0.33741 30 O 0.00003 -0.00535 0.39330 31 O -0.46455 0.00544 -0.67058 32 O 0.46456 0.00545 -0.67058 33 O -0.00004 -0.00690 0.02722 34 O 0.00045 -0.01247 0.58870 35 O -0.01146 -0.01626 -0.07351 36 O 0.01144 -0.01628 -0.07352 37 O -0.00061 -0.03291 -0.04728 38 O 0.00009 0.02689 0.03413 39 O 0.00224 0.05661 -0.03030 40 O -0.00291 0.05731 -0.03031 41 O -0.02486 0.06262 -0.04778 42 O 0.02767 0.05808 -0.05189 43 O 0.00003 -0.00072 1.52284 44 O 0.00000 0.00138 1.51364 45 O -0.00000 0.00008 1.51208 46 Ru 0.00001 -0.00115 1.63232 47 Ru -0.00002 0.00654 -2.46580 48 Ru 0.00001 0.00282 0.17367 49 Ru -0.00013 -0.03302 -0.43912 50 Ru -0.00022 0.00273 0.02266 51 Ru -0.00055 0.04889 0.02173 52 Ru -0.00291 0.02665 0.14489 53 Ru -0.00073 -0.21809 -0.19619 54 Ru 0.00002 0.00393 1.65131 55 Ru -0.00002 0.00541 -2.44821 56 Ru -0.00006 -0.07162 0.33390 57 Ru -0.00008 0.12286 -0.27518 58 Ru -0.00023 0.12827 0.15815 59 Ru -0.00034 0.02109 0.04030 60 Ru 0.00089 -0.05783 0.07918 61 Ru 0.00001 -0.00511 1.64355 62 Ru -0.00004 -0.01425 -2.46112 63 Ru -0.00006 0.05202 0.33108 64 Ru -0.00012 -0.08393 -0.32069 65 Ru -0.00055 0.00967 -0.07656 66 Ru -0.00048 0.03125 0.01051 67 O -0.01759 -0.03075 0.16018 68 Ni 0.00050 -0.10935 0.05398 69 Ni 0.00007 -0.06763 0.09211 70 O 0.00102 -0.02667 -0.01473 71 Ni 0.00069 -0.07016 -0.00803 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197654 -0.002930 20.152088 ( 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 -0.001231 0.097125 23.302364 ( 0.0000, 0.0000, 0.0000) 9 O 3.197741 -0.005743 22.729222 ( 0.0000, 0.0000, 0.0000) 10 O 1.251080 1.573814 21.399940 ( 0.0000, 0.0000, 0.0000) 11 O 5.144030 1.573977 21.399593 ( 0.0000, 0.0000, 0.0000) 12 O -0.000348 0.005137 25.866206 ( 0.0000, 0.0000, 0.0000) 13 O 4.401508 1.495476 24.742189 ( 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 3.197644 3.106520 20.164767 ( 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 -0.000375 3.085868 23.356285 ( 0.0000, 0.0000, 0.0000) 23 O 3.197732 3.109179 22.615286 ( 0.0000, 0.0000, 0.0000) 24 O 1.231048 4.681883 21.421494 ( 0.0000, 0.0000, 0.0000) 25 O 5.164309 4.681843 21.421168 ( 0.0000, 0.0000, 0.0000) 26 O -0.000198 3.012261 25.769314 ( 0.0000, 0.0000, 0.0000) 27 O 4.487191 4.701304 24.818891 ( 0.0000, 0.0000, 0.0000) 28 O 1.907466 4.701206 24.818634 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197643 6.221841 20.162576 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000650 6.190794 23.438148 ( 0.0000, 0.0000, 0.0000) 38 O 3.197693 6.224595 22.589126 ( 0.0000, 0.0000, 0.0000) 39 O 1.243382 7.783919 21.428848 ( 0.0000, 0.0000, 0.0000) 40 O 5.151792 7.783795 21.428509 ( 0.0000, 0.0000, 0.0000) 41 O 4.438717 7.758431 24.758703 ( 0.0000, 0.0000, 0.0000) 42 O 1.954857 7.757916 24.757498 ( 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 -0.000195 0.020240 21.415576 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197581 1.519166 21.464278 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196549 -0.048127 25.046148 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000582 1.444573 24.746461 ( 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 -0.000064 3.126473 21.394103 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197697 4.660655 21.421561 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000452 4.583800 24.604837 ( 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 -0.000065 6.243410 21.461205 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197616 7.810965 21.458376 ( 0.0000, 0.0000, 0.0000) 67 O 3.191548 -0.023438 26.723801 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197104 6.224752 24.537349 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197254 3.145529 24.576367 ( 0.0000, 0.0000, 2.8000) 70 O 1.992380 1.495419 24.739965 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000730 7.843068 24.595523 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:43:47 -3.08 +inf -508.574280 3 1 +6.3798 iter: 2 08:44:50 -2.41 -2.55 -520.679897 3 1 +4.5319 iter: 3 08:45:53 -2.35 -1.59 -508.238567 3 1 +5.3851 iter: 4 08:46:56 -3.03 -3.13 -508.416381 3 1 +6.0678 iter: 5 08:47:59 -3.38 -3.37 -508.441437 3 1 +6.2493 iter: 6 08:49:02 -3.85 -3.49 -508.446625 3 1 +6.3278 iter: 7 08:50:05 -4.40 -3.66 -508.448736 2 1 +6.3238 iter: 8 08:51:08 -4.96 -3.68 -508.448176 2 1 +6.3347 iter: 9 08:52:14 -5.30 -3.81 -508.447224 2 1 +6.3548 iter: 10 08:53:18 -5.69 -3.86 -508.447866 1 1 +6.3490 iter: 11 08:54:21 -6.02 -4.04 -508.447618 2 1 +6.3491 iter: 12 08:55:24 -6.08 -4.16 -508.446858 2 1 +6.3587 iter: 13 08:56:27 -6.27 -3.90 -508.447591 2 1 +6.3519 iter: 14 08:57:30 -6.44 -4.34 -508.447405 2 1 +6.3585 iter: 15 08:58:33 -6.72 -4.16 -508.447472 2 1 +6.3538 iter: 16 08:59:36 -7.24 -4.58 -508.447483 2 1 +6.3539 iter: 17 09:00:39 -7.57 -4.58 -508.447592 2 1 +6.3532 Converged after 17 iterations. Dipole moment: (-56.349996, -51.159903, -0.145609) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.351056) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003958) 1 O ( 0.000000, 0.000000, 0.025905) 2 O ( 0.000000, 0.000000, -0.011983) 3 O ( 0.000000, 0.000000, -0.011983) 4 O ( 0.000000, 0.000000, -0.019035) 5 O ( 0.000000, 0.000000, 0.001309) 6 O ( 0.000000, 0.000000, -0.000799) 7 O ( 0.000000, 0.000000, -0.000801) 8 O ( 0.000000, 0.000000, 0.086107) 9 O ( 0.000000, 0.000000, -0.008272) 10 O ( 0.000000, 0.000000, -0.000513) 11 O ( 0.000000, 0.000000, -0.000503) 12 O ( 0.000000, 0.000000, 0.253423) 13 O ( 0.000000, 0.000000, 0.061110) 14 O ( 0.000000, 0.000000, -0.003181) 15 O ( 0.000000, 0.000000, 0.024488) 16 O ( 0.000000, 0.000000, -0.012558) 17 O ( 0.000000, 0.000000, -0.012559) 18 O ( 0.000000, 0.000000, -0.006362) 19 O ( 0.000000, 0.000000, 0.002689) 20 O ( 0.000000, 0.000000, -0.001252) 21 O ( 0.000000, 0.000000, -0.001250) 22 O ( 0.000000, 0.000000, -0.000138) 23 O ( 0.000000, 0.000000, 0.073525) 24 O ( 0.000000, 0.000000, 0.000143) 25 O ( 0.000000, 0.000000, 0.000140) 26 O ( 0.000000, 0.000000, 0.115930) 27 O ( 0.000000, 0.000000, 0.024710) 28 O ( 0.000000, 0.000000, 0.024711) 29 O ( 0.000000, 0.000000, -0.005569) 30 O ( 0.000000, 0.000000, 0.024029) 31 O ( 0.000000, 0.000000, -0.012993) 32 O ( 0.000000, 0.000000, -0.012994) 33 O ( 0.000000, 0.000000, -0.006460) 34 O ( 0.000000, 0.000000, -0.000170) 35 O ( 0.000000, 0.000000, -0.000844) 36 O ( 0.000000, 0.000000, -0.000845) 37 O ( 0.000000, 0.000000, 0.019470) 38 O ( 0.000000, 0.000000, 0.057031) 39 O ( 0.000000, 0.000000, 0.002413) 40 O ( 0.000000, 0.000000, 0.002422) 41 O ( 0.000000, 0.000000, 0.058673) 42 O ( 0.000000, 0.000000, 0.058837) 43 O ( 0.000000, 0.000000, 0.138954) 44 O ( 0.000000, 0.000000, 0.139846) 45 O ( 0.000000, 0.000000, 0.140484) 46 Ru ( 0.000000, 0.000000, -0.195590) 47 Ru ( 0.000000, 0.000000, 0.577808) 48 Ru ( 0.000000, 0.000000, -0.088159) 49 Ru ( 0.000000, 0.000000, 0.056848) 50 Ru ( 0.000000, 0.000000, -0.186006) 51 Ru ( 0.000000, 0.000000, 0.015595) 52 Ru ( 0.000000, 0.000000, -0.002219) 53 Ru ( 0.000000, 0.000000, 1.019665) 54 Ru ( 0.000000, 0.000000, -0.170971) 55 Ru ( 0.000000, 0.000000, 0.582843) 56 Ru ( 0.000000, 0.000000, -0.076044) 57 Ru ( 0.000000, 0.000000, -0.010785) 58 Ru ( 0.000000, 0.000000, 0.027569) 59 Ru ( 0.000000, 0.000000, -0.073350) 60 Ru ( 0.000000, 0.000000, -0.382750) 61 Ru ( 0.000000, 0.000000, -0.202690) 62 Ru ( 0.000000, 0.000000, 0.577179) 63 Ru ( 0.000000, 0.000000, -0.079525) 64 Ru ( 0.000000, 0.000000, 0.059457) 65 Ru ( 0.000000, 0.000000, 0.098376) 66 Ru ( 0.000000, 0.000000, -0.119620) 67 O ( 0.000000, 0.000000, -0.025162) 68 Ni ( 0.000000, 0.000000, 1.061602) 69 Ni ( 0.000000, 0.000000, 1.226559) 70 O ( 0.000000, 0.000000, 0.061346) 71 Ni ( 0.000000, 0.000000, 0.822929) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +389.863026 Potential: -538.583116 External: +0.000000 XC: -382.167440 Entropy (-ST): -1.569553 Local: +23.224714 -------------------------- Free energy: -509.232369 Extrapolated: -508.447592 Dipole-layer corrected work functions: 5.647856, 6.089620 eV Spin contamination: 2.054231 electrons Fermi level: -5.86874 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11888 0.30808 -5.79030 0.10446 0 335 -6.05387 0.28810 -5.73789 0.07091 0 336 -5.96876 0.24370 -5.72244 0.06267 0 337 -5.95028 0.23109 -5.70280 0.05328 1 334 -6.03807 0.28155 -5.76458 0.08695 1 335 -6.00934 0.26771 -5.73303 0.06824 1 336 -5.99318 0.25878 -5.69539 0.05005 1 337 -5.95542 0.23470 -5.64439 0.03197 No gap Forces in eV/Ang: 0 O 0.00001 -0.00246 -0.33378 1 O 0.00002 0.00062 0.43174 2 O -0.46666 -0.00284 -0.66879 3 O 0.46665 -0.00285 -0.66878 4 O -0.00013 0.03454 0.05126 5 O 0.00035 0.06842 0.38737 6 O -0.01589 0.01496 -0.06505 7 O 0.01587 0.01493 -0.06505 8 O -0.00102 -0.02125 0.01255 9 O 0.00043 0.04125 -0.02301 10 O 0.00834 -0.01700 -0.08848 11 O -0.00844 -0.01762 -0.08875 12 O -0.00247 -0.02680 0.04687 13 O 0.00589 -0.04140 -0.00845 14 O 0.00001 0.02442 -0.32617 15 O 0.00002 0.00955 0.41526 16 O -0.47612 -0.00136 -0.66667 17 O 0.47612 -0.00136 -0.66666 18 O -0.00030 0.05299 0.01453 19 O 0.00038 -0.02101 0.13200 20 O -0.06821 0.00190 -0.05135 21 O 0.06814 0.00193 -0.05143 22 O 0.00028 0.03204 0.11104 23 O -0.00017 0.01833 0.06459 24 O 0.02566 -0.02619 -0.03323 25 O -0.02634 -0.02611 -0.03294 26 O -0.00121 0.07376 0.00861 27 O -0.05394 -0.01155 0.00656 28 O 0.05252 -0.01065 0.00610 29 O 0.00001 -0.01969 -0.33684 30 O 0.00003 -0.00529 0.39171 31 O -0.46524 0.00525 -0.66844 32 O 0.46525 0.00526 -0.66845 33 O -0.00008 -0.00205 0.02567 34 O 0.00041 -0.01019 0.58866 35 O -0.01335 -0.01483 -0.07106 36 O 0.01332 -0.01484 -0.07107 37 O -0.00142 -0.02902 0.04573 38 O 0.00010 0.02246 0.02361 39 O -0.00399 0.04048 -0.02956 40 O 0.00347 0.04129 -0.02951 41 O 0.00429 0.04056 -0.03859 42 O -0.00009 0.03634 -0.04327 43 O 0.00003 -0.00068 1.52388 44 O 0.00000 0.00095 1.51506 45 O -0.00000 0.00010 1.51354 46 Ru 0.00001 -0.00119 1.63811 47 Ru -0.00002 0.00615 -2.46529 48 Ru 0.00001 0.00496 0.18973 49 Ru -0.00012 -0.03020 -0.43739 50 Ru -0.00014 0.01249 0.01965 51 Ru -0.00038 0.04009 0.00978 52 Ru -0.00211 0.02548 0.14865 53 Ru -0.00123 -0.13232 -0.10969 54 Ru 0.00002 0.00386 1.65600 55 Ru -0.00002 0.00562 -2.44781 56 Ru -0.00005 -0.06834 0.34239 57 Ru -0.00007 0.11821 -0.27620 58 Ru -0.00026 0.05573 0.10363 59 Ru -0.00032 0.02476 0.03269 60 Ru 0.00008 -0.14086 0.00286 61 Ru 0.00001 -0.00489 1.64847 62 Ru -0.00004 -0.01396 -2.46039 63 Ru -0.00005 0.05002 0.33741 64 Ru -0.00011 -0.08390 -0.32362 65 Ru -0.00054 0.01684 -0.09201 66 Ru -0.00047 0.02181 0.01253 67 O -0.01030 -0.02962 0.14506 68 Ni 0.00090 -0.09302 0.05494 69 Ni -0.00005 -0.06635 0.06545 70 O -0.00948 -0.03981 -0.00995 71 Ni 0.00077 -0.08335 -0.00419 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197646 -0.001168 20.155111 ( 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 -0.001261 0.095247 23.303504 ( 0.0000, 0.0000, 0.0000) 9 O 3.197769 -0.004107 22.728092 ( 0.0000, 0.0000, 0.0000) 10 O 1.251880 1.574046 21.394595 ( 0.0000, 0.0000, 0.0000) 11 O 5.143221 1.574172 21.394216 ( 0.0000, 0.0000, 0.0000) 12 O -0.000466 0.001654 25.870601 ( 0.0000, 0.0000, 0.0000) 13 O 4.400953 1.493365 24.741682 ( 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 3.197628 3.109161 20.165800 ( 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 -0.000359 3.086028 23.357999 ( 0.0000, 0.0000, 0.0000) 23 O 3.197723 3.110523 22.618565 ( 0.0000, 0.0000, 0.0000) 24 O 1.231741 4.681012 21.419950 ( 0.0000, 0.0000, 0.0000) 25 O 5.163579 4.680970 21.419645 ( 0.0000, 0.0000, 0.0000) 26 O -0.000249 3.010043 25.769252 ( 0.0000, 0.0000, 0.0000) 27 O 4.483948 4.698758 24.819172 ( 0.0000, 0.0000, 0.0000) 28 O 1.910633 4.698696 24.818895 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197641 6.221824 20.163714 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000712 6.188942 23.434055 ( 0.0000, 0.0000, 0.0000) 38 O 3.197698 6.225949 22.591063 ( 0.0000, 0.0000, 0.0000) 39 O 1.243705 7.786586 21.427568 ( 0.0000, 0.0000, 0.0000) 40 O 5.151437 7.786498 21.427226 ( 0.0000, 0.0000, 0.0000) 41 O 4.437271 7.761313 24.757163 ( 0.0000, 0.0000, 0.0000) 42 O 1.956498 7.760571 24.755754 ( 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 -0.000205 0.021086 21.415261 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197558 1.521750 21.465855 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196427 -0.046950 25.054163 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000619 1.436730 24.741146 ( 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 -0.000079 3.129863 21.398312 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197680 4.662045 21.423961 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000433 4.582214 24.610305 ( 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 -0.000093 6.244387 21.457973 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197591 7.812018 21.459332 ( 0.0000, 0.0000, 0.0000) 67 O 3.190798 -0.025234 26.731682 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197139 6.221497 24.540039 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197256 3.142970 24.581387 ( 0.0000, 0.0000, 2.8000) 70 O 1.992748 1.493374 24.739362 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000697 7.840207 24.595379 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:02:57 -2.56 +inf -508.543728 3 1 +6.3055 iter: 2 09:04:00 -2.49 -2.63 -516.346245 3 1 +4.3828 iter: 3 09:05:04 -2.44 -1.68 -508.287513 3 1 +5.5830 iter: 4 09:06:07 -3.08 -2.99 -508.432768 3 1 +6.0681 iter: 5 09:07:10 -3.53 -3.19 -508.451586 3 1 +6.2834 iter: 6 09:08:14 -3.97 -3.25 -508.453629 3 1 +6.2910 iter: 7 09:09:16 -4.54 -3.57 -508.455246 2 1 +6.2881 iter: 8 09:10:20 -4.99 -3.55 -508.453246 2 1 +6.3226 iter: 9 09:11:23 -5.36 -3.51 -508.454332 2 1 +6.3158 iter: 10 09:12:26 -5.53 -3.77 -508.453417 2 1 +6.3159 iter: 11 09:13:29 -5.63 -3.88 -508.453922 2 1 +6.3149 iter: 12 09:14:32 -5.78 -3.99 -508.452626 3 1 +6.3137 iter: 13 09:15:35 -5.87 -3.84 -508.453353 2 1 +6.3116 iter: 14 09:16:38 -6.17 -4.28 -508.453112 2 1 +6.3240 iter: 15 09:17:41 -6.40 -3.91 -508.453615 2 1 +6.3158 iter: 16 09:18:44 -7.14 -4.40 -508.453372 2 1 +6.3157 iter: 17 09:19:47 -7.35 -4.31 -508.453571 2 1 +6.3151 iter: 18 09:20:50 -7.04 -4.46 -508.453679 2 1 +6.3150 iter: 19 09:21:53 -7.11 -4.69 -508.453787 2 1 +6.3139 iter: 20 09:22:56 -7.43 -4.93 -508.453732 2 1 +6.3140 Converged after 20 iterations. Dipole moment: (-56.335121, -51.076883, -0.145067) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.313825) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003834) 1 O ( 0.000000, 0.000000, 0.025792) 2 O ( 0.000000, 0.000000, -0.011990) 3 O ( 0.000000, 0.000000, -0.011990) 4 O ( 0.000000, 0.000000, -0.018691) 5 O ( 0.000000, 0.000000, 0.001218) 6 O ( 0.000000, 0.000000, -0.000843) 7 O ( 0.000000, 0.000000, -0.000846) 8 O ( 0.000000, 0.000000, 0.085001) 9 O ( 0.000000, 0.000000, -0.008775) 10 O ( 0.000000, 0.000000, -0.000669) 11 O ( 0.000000, 0.000000, -0.000662) 12 O ( 0.000000, 0.000000, 0.253785) 13 O ( 0.000000, 0.000000, 0.059800) 14 O ( 0.000000, 0.000000, -0.003032) 15 O ( 0.000000, 0.000000, 0.024416) 16 O ( 0.000000, 0.000000, -0.012613) 17 O ( 0.000000, 0.000000, -0.012614) 18 O ( 0.000000, 0.000000, -0.006628) 19 O ( 0.000000, 0.000000, 0.002851) 20 O ( 0.000000, 0.000000, -0.001231) 21 O ( 0.000000, 0.000000, -0.001229) 22 O ( 0.000000, 0.000000, -0.000937) 23 O ( 0.000000, 0.000000, 0.073617) 24 O ( 0.000000, 0.000000, 0.000078) 25 O ( 0.000000, 0.000000, 0.000074) 26 O ( 0.000000, 0.000000, 0.112617) 27 O ( 0.000000, 0.000000, 0.024994) 28 O ( 0.000000, 0.000000, 0.024962) 29 O ( 0.000000, 0.000000, -0.005519) 30 O ( 0.000000, 0.000000, 0.023947) 31 O ( 0.000000, 0.000000, -0.012975) 32 O ( 0.000000, 0.000000, -0.012975) 33 O ( 0.000000, 0.000000, -0.006451) 34 O ( 0.000000, 0.000000, -0.000282) 35 O ( 0.000000, 0.000000, -0.000870) 36 O ( 0.000000, 0.000000, -0.000871) 37 O ( 0.000000, 0.000000, 0.018693) 38 O ( 0.000000, 0.000000, 0.056911) 39 O ( 0.000000, 0.000000, 0.002256) 40 O ( 0.000000, 0.000000, 0.002262) 41 O ( 0.000000, 0.000000, 0.057585) 42 O ( 0.000000, 0.000000, 0.057738) 43 O ( 0.000000, 0.000000, 0.139376) 44 O ( 0.000000, 0.000000, 0.140351) 45 O ( 0.000000, 0.000000, 0.140896) 46 Ru ( 0.000000, 0.000000, -0.193783) 47 Ru ( 0.000000, 0.000000, 0.578330) 48 Ru ( 0.000000, 0.000000, -0.089375) 49 Ru ( 0.000000, 0.000000, 0.057648) 50 Ru ( 0.000000, 0.000000, -0.189627) 51 Ru ( 0.000000, 0.000000, 0.017127) 52 Ru ( 0.000000, 0.000000, -0.000238) 53 Ru ( 0.000000, 0.000000, 1.012019) 54 Ru ( 0.000000, 0.000000, -0.171324) 55 Ru ( 0.000000, 0.000000, 0.583503) 56 Ru ( 0.000000, 0.000000, -0.076427) 57 Ru ( 0.000000, 0.000000, -0.010796) 58 Ru ( 0.000000, 0.000000, 0.029796) 59 Ru ( 0.000000, 0.000000, -0.075471) 60 Ru ( 0.000000, 0.000000, -0.390492) 61 Ru ( 0.000000, 0.000000, -0.202721) 62 Ru ( 0.000000, 0.000000, 0.577248) 63 Ru ( 0.000000, 0.000000, -0.079473) 64 Ru ( 0.000000, 0.000000, 0.060159) 65 Ru ( 0.000000, 0.000000, 0.093829) 66 Ru ( 0.000000, 0.000000, -0.119060) 67 O ( 0.000000, 0.000000, -0.024113) 68 Ni ( 0.000000, 0.000000, 1.062063) 69 Ni ( 0.000000, 0.000000, 1.225397) 70 O ( 0.000000, 0.000000, 0.060061) 71 Ni ( 0.000000, 0.000000, 0.820216) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.881122 Potential: -537.786570 External: +0.000000 XC: -381.986616 Entropy (-ST): -1.571789 Local: +23.224227 -------------------------- Free energy: -509.239627 Extrapolated: -508.453732 Dipole-layer corrected work functions: 5.648430, 6.088551 eV Spin contamination: 2.063395 electrons Fermi level: -5.86849 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11670 0.30763 -5.79103 0.10516 0 335 -6.05303 0.28786 -5.73773 0.07096 0 336 -5.96833 0.24358 -5.72155 0.06234 0 337 -5.95032 0.23129 -5.71053 0.05695 1 334 -6.03689 0.28114 -5.76496 0.08735 1 335 -6.00841 0.26735 -5.73304 0.06838 1 336 -5.99170 0.25806 -5.70523 0.05449 1 337 -5.95480 0.23444 -5.64488 0.03219 No gap Forces in eV/Ang: 0 O 0.00001 0.00019 -0.33611 1 O 0.00001 -0.00032 0.43568 2 O -0.46651 -0.00258 -0.67009 3 O 0.46651 -0.00259 -0.67008 4 O -0.00015 0.02633 0.01009 5 O 0.00038 0.06943 0.38090 6 O -0.01731 0.01513 -0.06325 7 O 0.01728 0.01511 -0.06327 8 O -0.00116 -0.01234 -0.04484 9 O 0.00023 0.04045 -0.03818 10 O -0.01170 0.01169 -0.02101 11 O 0.01132 0.01137 -0.01966 12 O -0.00230 0.00073 0.00308 13 O 0.00572 -0.04751 0.00393 14 O 0.00000 0.02315 -0.32487 15 O 0.00002 0.00859 0.41927 16 O -0.47571 -0.00111 -0.66813 17 O 0.47571 -0.00111 -0.66811 18 O -0.00032 0.03718 -0.00184 19 O 0.00034 -0.00782 0.15918 20 O -0.06687 0.00275 -0.05304 21 O 0.06678 0.00280 -0.05314 22 O 0.00011 0.01897 0.09769 23 O -0.00016 0.00912 0.04641 24 O 0.02178 0.00838 -0.01637 25 O -0.02250 0.00825 -0.01659 26 O -0.00132 0.05983 -0.04493 27 O -0.01266 -0.00358 0.01992 28 O 0.01379 -0.00315 0.01979 29 O 0.00001 -0.01737 -0.33969 30 O 0.00002 -0.00476 0.39573 31 O -0.46476 0.00487 -0.66964 32 O 0.46478 0.00488 -0.66964 33 O -0.00017 0.00627 0.00608 34 O 0.00036 -0.00925 0.58165 35 O -0.01498 -0.01253 -0.06850 36 O 0.01494 -0.01255 -0.06852 37 O -0.00116 -0.04391 0.10387 38 O 0.00007 0.01751 0.01770 39 O -0.00289 0.01345 -0.02417 40 O 0.00280 0.01404 -0.02369 41 O 0.01540 0.01222 -0.01365 42 O -0.01090 0.00925 -0.01642 43 O 0.00003 -0.00076 1.52131 44 O -0.00000 0.00044 1.51308 45 O 0.00000 -0.00021 1.51141 46 Ru 0.00001 -0.00138 1.63586 47 Ru -0.00002 0.00569 -2.46525 48 Ru 0.00004 0.00984 0.21461 49 Ru -0.00010 -0.02328 -0.42342 50 Ru -0.00028 0.01608 -0.02809 51 Ru -0.00014 0.01950 -0.01702 52 Ru -0.00148 -0.01553 0.11249 53 Ru -0.00135 -0.03380 0.03437 54 Ru 0.00002 0.00406 1.65267 55 Ru -0.00002 0.00599 -2.44827 56 Ru -0.00007 -0.05953 0.35771 57 Ru -0.00003 0.10131 -0.27146 58 Ru -0.00013 -0.02453 0.00282 59 Ru -0.00036 0.01077 0.02424 60 Ru -0.00053 -0.17028 -0.04913 61 Ru 0.00001 -0.00466 1.64539 62 Ru -0.00005 -0.01359 -2.45957 63 Ru -0.00004 0.04474 0.34988 64 Ru -0.00008 -0.08001 -0.32623 65 Ru -0.00049 0.00623 -0.05467 66 Ru -0.00025 0.03755 0.02250 67 O 0.00829 -0.02811 0.11457 68 Ni 0.00154 -0.03415 0.03810 69 Ni -0.00042 -0.04864 0.02869 70 O -0.00877 -0.04391 0.00353 71 Ni 0.00097 -0.06340 0.00183 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197636 0.000527 20.157598 ( 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 -0.001302 0.094476 23.302253 ( 0.0000, 0.0000, 0.0000) 9 O 3.197796 -0.002453 22.726678 ( 0.0000, 0.0000, 0.0000) 10 O 1.252574 1.575454 21.389793 ( 0.0000, 0.0000, 0.0000) 11 O 5.142506 1.575543 21.389412 ( 0.0000, 0.0000, 0.0000) 12 O -0.000611 -0.002647 25.874939 ( 0.0000, 0.0000, 0.0000) 13 O 4.400252 1.490142 24.741626 ( 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 3.197610 3.111814 20.166668 ( 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 -0.000340 3.085933 23.359122 ( 0.0000, 0.0000, 0.0000) 23 O 3.197712 3.112214 22.622493 ( 0.0000, 0.0000, 0.0000) 24 O 1.232378 4.681420 21.418638 ( 0.0000, 0.0000, 0.0000) 25 O 5.162896 4.681370 21.418345 ( 0.0000, 0.0000, 0.0000) 26 O -0.000303 3.005197 25.767805 ( 0.0000, 0.0000, 0.0000) 27 O 4.482904 4.696889 24.821324 ( 0.0000, 0.0000, 0.0000) 28 O 1.911648 4.696855 24.821030 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197636 6.222082 20.164617 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000784 6.186344 23.432054 ( 0.0000, 0.0000, 0.0000) 38 O 3.197704 6.227288 22.593266 ( 0.0000, 0.0000, 0.0000) 39 O 1.243956 7.789169 21.426423 ( 0.0000, 0.0000, 0.0000) 40 O 5.151158 7.789124 21.426086 ( 0.0000, 0.0000, 0.0000) 41 O 4.436803 7.764130 24.757016 ( 0.0000, 0.0000, 0.0000) 42 O 1.957183 7.763165 24.755415 ( 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 -0.000221 0.022797 21.413099 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197534 1.524180 21.467095 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196307 -0.046114 25.062950 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000657 1.428531 24.739333 ( 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 -0.000094 3.132455 21.399693 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197659 4.663306 21.426508 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000429 4.575931 24.610926 ( 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 -0.000124 6.245792 21.455171 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197567 7.813669 21.460699 ( 0.0000, 0.0000, 0.0000) 67 O 3.190308 -0.027559 26.740474 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197190 6.219934 24.542938 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197252 3.141420 24.586374 ( 0.0000, 0.0000, 2.8000) 70 O 1.993264 1.490255 24.739224 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000655 7.838374 24.593809 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:25:15 -2.60 +inf -508.462761 3 1 +6.2878 iter: 2 09:26:18 -3.19 -3.10 -508.936474 3 1 +5.5804 iter: 3 09:27:21 -3.42 -2.31 -508.458924 3 1 +6.2394 iter: 4 09:28:24 -3.92 -2.92 -508.456088 3 1 +6.2749 iter: 5 09:29:27 -4.53 -3.37 -508.456676 3 1 +6.3031 iter: 6 09:30:30 -5.02 -3.59 -508.457671 2 1 +6.2995 iter: 7 09:31:33 -5.56 -3.74 -508.457394 2 1 +6.2979 iter: 8 09:32:36 -5.70 -3.78 -508.457176 2 1 +6.3013 iter: 9 09:33:39 -5.64 -3.93 -508.457474 2 1 +6.2962 iter: 10 09:34:42 -5.74 -3.94 -508.456198 2 1 +6.3092 iter: 11 09:35:45 -6.14 -3.86 -508.457137 2 1 +6.3024 iter: 12 09:36:48 -6.50 -4.26 -508.456867 2 1 +6.3074 iter: 13 09:37:51 -6.87 -4.22 -508.456797 2 1 +6.3040 iter: 14 09:38:54 -7.23 -4.34 -508.456916 2 1 +6.3057 iter: 15 09:39:57 -7.35 -4.39 -508.457131 2 1 +6.3044 iter: 16 09:41:00 -7.60 -4.61 -508.456911 2 1 +6.3062 Converged after 16 iterations. Dipole moment: (-56.316895, -50.939206, -0.143637) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.302864) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003806) 1 O ( 0.000000, 0.000000, 0.025739) 2 O ( 0.000000, 0.000000, -0.012117) 3 O ( 0.000000, 0.000000, -0.012117) 4 O ( 0.000000, 0.000000, -0.018532) 5 O ( 0.000000, 0.000000, 0.001160) 6 O ( 0.000000, 0.000000, -0.000877) 7 O ( 0.000000, 0.000000, -0.000881) 8 O ( 0.000000, 0.000000, 0.084643) 9 O ( 0.000000, 0.000000, -0.009143) 10 O ( 0.000000, 0.000000, -0.000753) 11 O ( 0.000000, 0.000000, -0.000747) 12 O ( 0.000000, 0.000000, 0.254665) 13 O ( 0.000000, 0.000000, 0.059122) 14 O ( 0.000000, 0.000000, -0.003012) 15 O ( 0.000000, 0.000000, 0.024369) 16 O ( 0.000000, 0.000000, -0.012776) 17 O ( 0.000000, 0.000000, -0.012777) 18 O ( 0.000000, 0.000000, -0.006907) 19 O ( 0.000000, 0.000000, 0.002798) 20 O ( 0.000000, 0.000000, -0.001205) 21 O ( 0.000000, 0.000000, -0.001203) 22 O ( 0.000000, 0.000000, -0.000955) 23 O ( 0.000000, 0.000000, 0.073780) 24 O ( 0.000000, 0.000000, 0.000059) 25 O ( 0.000000, 0.000000, 0.000054) 26 O ( 0.000000, 0.000000, 0.109598) 27 O ( 0.000000, 0.000000, 0.025397) 28 O ( 0.000000, 0.000000, 0.025353) 29 O ( 0.000000, 0.000000, -0.005528) 30 O ( 0.000000, 0.000000, 0.023908) 31 O ( 0.000000, 0.000000, -0.013074) 32 O ( 0.000000, 0.000000, -0.013075) 33 O ( 0.000000, 0.000000, -0.006483) 34 O ( 0.000000, 0.000000, -0.000338) 35 O ( 0.000000, 0.000000, -0.000886) 36 O ( 0.000000, 0.000000, -0.000887) 37 O ( 0.000000, 0.000000, 0.018342) 38 O ( 0.000000, 0.000000, 0.056374) 39 O ( 0.000000, 0.000000, 0.002188) 40 O ( 0.000000, 0.000000, 0.002192) 41 O ( 0.000000, 0.000000, 0.057051) 42 O ( 0.000000, 0.000000, 0.057184) 43 O ( 0.000000, 0.000000, 0.139710) 44 O ( 0.000000, 0.000000, 0.140770) 45 O ( 0.000000, 0.000000, 0.141251) 46 Ru ( 0.000000, 0.000000, -0.194055) 47 Ru ( 0.000000, 0.000000, 0.579625) 48 Ru ( 0.000000, 0.000000, -0.090725) 49 Ru ( 0.000000, 0.000000, 0.058094) 50 Ru ( 0.000000, 0.000000, -0.191254) 51 Ru ( 0.000000, 0.000000, 0.018214) 52 Ru ( 0.000000, 0.000000, 0.001779) 53 Ru ( 0.000000, 0.000000, 1.009913) 54 Ru ( 0.000000, 0.000000, -0.173309) 55 Ru ( 0.000000, 0.000000, 0.584989) 56 Ru ( 0.000000, 0.000000, -0.077086) 57 Ru ( 0.000000, 0.000000, -0.011027) 58 Ru ( 0.000000, 0.000000, 0.033506) 59 Ru ( 0.000000, 0.000000, -0.077977) 60 Ru ( 0.000000, 0.000000, -0.393771) 61 Ru ( 0.000000, 0.000000, -0.204364) 62 Ru ( 0.000000, 0.000000, 0.578273) 63 Ru ( 0.000000, 0.000000, -0.079950) 64 Ru ( 0.000000, 0.000000, 0.061067) 65 Ru ( 0.000000, 0.000000, 0.090962) 66 Ru ( 0.000000, 0.000000, -0.119368) 67 O ( 0.000000, 0.000000, -0.023177) 68 Ni ( 0.000000, 0.000000, 1.063241) 69 Ni ( 0.000000, 0.000000, 1.226852) 70 O ( 0.000000, 0.000000, 0.059395) 71 Ni ( 0.000000, 0.000000, 0.820231) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.617031 Potential: -537.593126 External: +0.000000 XC: -381.920701 Entropy (-ST): -1.572586 Local: +23.226177 -------------------------- Free energy: -509.243204 Extrapolated: -508.456911 Dipole-layer corrected work functions: 5.648977, 6.084759 eV Spin contamination: 2.074686 electrons Fermi level: -5.86687 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11399 0.30737 -5.79037 0.10586 0 335 -6.05066 0.28757 -5.73541 0.07057 0 336 -5.96993 0.24568 -5.71882 0.06178 0 337 -5.94885 0.23140 -5.71290 0.05886 1 334 -6.03540 0.28120 -5.76375 0.08762 1 335 -6.00753 0.26774 -5.73094 0.06812 1 336 -5.98998 0.25800 -5.70867 0.05684 1 337 -5.95279 0.23417 -5.64288 0.03208 No gap Forces in eV/Ang: 0 O -0.00000 0.00323 -0.33735 1 O 0.00001 -0.00086 0.43721 2 O -0.46777 -0.00239 -0.66979 3 O 0.46777 -0.00240 -0.66978 4 O -0.00022 0.01709 -0.03835 5 O 0.00042 0.07039 0.35640 6 O -0.01965 0.01527 -0.06284 7 O 0.01961 0.01523 -0.06289 8 O -0.00132 -0.00957 -0.06927 9 O -0.00031 0.04046 -0.04497 10 O -0.02978 0.02292 0.04093 11 O 0.03014 0.02319 0.04286 12 O -0.00020 0.02594 -0.03267 13 O 0.00977 -0.03733 0.02050 14 O -0.00000 0.02311 -0.32559 15 O 0.00003 0.00762 0.42101 16 O -0.47666 -0.00090 -0.66812 17 O 0.47667 -0.00090 -0.66811 18 O -0.00028 0.02468 -0.00725 19 O 0.00025 0.00770 0.15751 20 O -0.06617 0.00434 -0.05678 21 O 0.06608 0.00440 -0.05692 22 O -0.00024 -0.03431 0.05045 23 O -0.00007 -0.01003 0.02202 24 O 0.01541 0.01997 -0.00267 25 O -0.01627 0.01972 -0.00326 26 O -0.00121 0.07445 -0.06783 27 O 0.01890 -0.00303 0.02045 28 O -0.01675 -0.00242 0.02069 29 O 0.00001 -0.01582 -0.34060 30 O 0.00002 -0.00432 0.39734 31 O -0.46568 0.00460 -0.66954 32 O 0.46570 0.00461 -0.66955 33 O -0.00023 0.01698 0.00253 34 O 0.00027 -0.00451 0.57208 35 O -0.01748 -0.01074 -0.06555 36 O 0.01743 -0.01075 -0.06559 37 O -0.00143 -0.04433 0.11947 38 O 0.00012 0.02191 0.01338 39 O -0.00703 -0.01708 -0.01697 40 O 0.00720 -0.01727 -0.01619 41 O 0.01587 -0.01169 0.00771 42 O -0.01465 -0.01334 0.00499 43 O 0.00003 -0.00074 1.51993 44 O -0.00000 -0.00008 1.51205 45 O 0.00000 -0.00054 1.51036 46 Ru 0.00001 -0.00118 1.63728 47 Ru -0.00003 0.00503 -2.46689 48 Ru 0.00005 0.01287 0.23653 49 Ru -0.00008 -0.02019 -0.42634 50 Ru -0.00011 0.01361 -0.02798 51 Ru 0.00009 0.02619 -0.02690 52 Ru 0.00017 -0.05335 0.08936 53 Ru -0.00171 0.02222 0.08950 54 Ru 0.00001 0.00398 1.65365 55 Ru -0.00002 0.00655 -2.45027 56 Ru -0.00007 -0.05204 0.36872 57 Ru -0.00002 0.09279 -0.27414 58 Ru -0.00023 -0.07377 -0.04892 59 Ru -0.00034 0.01367 0.01765 60 Ru -0.00074 -0.08057 -0.03138 61 Ru 0.00000 -0.00461 1.64618 62 Ru -0.00005 -0.01343 -2.46088 63 Ru -0.00002 0.04224 0.36250 64 Ru -0.00005 -0.07996 -0.33473 65 Ru -0.00041 -0.00089 -0.01636 66 Ru -0.00007 0.01466 0.02030 67 O 0.03066 -0.02032 0.07696 68 Ni 0.00214 0.00131 0.02015 69 Ni -0.00063 -0.04292 0.00313 70 O -0.01136 -0.03421 0.02159 71 Ni 0.00106 -0.05960 0.01808 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197628 0.001492 20.157907 ( 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 -0.001347 0.094163 23.300622 ( 0.0000, 0.0000, 0.0000) 9 O 3.197801 -0.001101 22.725379 ( 0.0000, 0.0000, 0.0000) 10 O 1.252396 1.576242 21.388608 ( 0.0000, 0.0000, 0.0000) 11 O 5.142685 1.576321 21.388258 ( 0.0000, 0.0000, 0.0000) 12 O -0.000665 -0.003783 25.876053 ( 0.0000, 0.0000, 0.0000) 13 O 4.400203 1.488262 24.741985 ( 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 3.197598 3.113311 20.166905 ( 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 -0.000336 3.085306 23.360580 ( 0.0000, 0.0000, 0.0000) 23 O 3.197706 3.112695 22.624429 ( 0.0000, 0.0000, 0.0000) 24 O 1.232910 4.681792 21.418063 ( 0.0000, 0.0000, 0.0000) 25 O 5.162331 4.681735 21.417765 ( 0.0000, 0.0000, 0.0000) 26 O -0.000345 3.005100 25.766352 ( 0.0000, 0.0000, 0.0000) 27 O 4.482884 4.696279 24.822616 ( 0.0000, 0.0000, 0.0000) 28 O 1.911685 4.696267 24.822317 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197630 6.222463 20.165059 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000835 6.184575 23.433762 ( 0.0000, 0.0000, 0.0000) 38 O 3.197708 6.228201 22.594333 ( 0.0000, 0.0000, 0.0000) 39 O 1.243881 7.789875 21.425661 ( 0.0000, 0.0000, 0.0000) 40 O 5.151225 7.789842 21.425339 ( 0.0000, 0.0000, 0.0000) 41 O 4.437001 7.765030 24.757067 ( 0.0000, 0.0000, 0.0000) 42 O 1.957079 7.763952 24.755341 ( 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 -0.000228 0.023667 21.411936 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197526 1.525599 21.467045 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196263 -0.046706 25.067908 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000702 1.425323 24.739729 ( 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 -0.000104 3.132506 21.399719 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197645 4.664019 21.427764 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000437 4.571662 24.610080 ( 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 -0.000144 6.246308 21.453731 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197557 7.814589 21.461534 ( 0.0000, 0.0000, 0.0000) 67 O 3.190661 -0.028809 26.745295 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197248 6.219138 24.544440 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197239 3.140007 24.588302 ( 0.0000, 0.0000, 2.8000) 70 O 1.993219 1.488467 24.739576 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000620 7.836546 24.593398 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:43:19 -3.08 +inf -509.076377 3 1 +5.3741 iter: 2 09:44:23 -1.83 -2.24 -561.449818 4 1 +0.1928 iter: 3 09:45:26 -1.95 -1.31 -508.150734 4 1 +5.1565 iter: 4 09:46:29 -2.62 -2.76 -508.416824 3 1 +5.9090 iter: 5 09:47:32 -3.07 -3.29 -508.452734 3 1 +6.1851 iter: 6 09:48:35 -3.58 -3.38 -508.458080 3 1 +6.2709 iter: 7 09:49:38 -4.10 -3.20 -508.459482 2 1 +6.2994 iter: 8 09:50:40 -4.38 -3.22 -508.458182 2 1 +6.2952 iter: 9 09:51:44 -4.97 -3.75 -508.457679 2 1 +6.2929 iter: 10 09:52:47 -5.28 -3.70 -508.457032 2 1 +6.2869 iter: 11 09:53:50 -5.71 -3.74 -508.457637 2 1 +6.2904 iter: 12 09:54:53 -5.85 -3.90 -508.458741 2 1 +6.2729 iter: 13 09:55:56 -6.33 -3.92 -508.457993 2 1 +6.2771 iter: 14 09:56:59 -6.37 -4.16 -508.458314 2 1 +6.2777 iter: 15 09:58:02 -6.35 -4.08 -508.457849 2 1 +6.2858 iter: 16 09:59:05 -6.60 -4.52 -508.458479 2 1 +6.2857 iter: 17 10:00:08 -7.12 -4.24 -508.458140 2 1 +6.2878 iter: 18 10:01:11 -7.53 -4.55 -508.458097 2 1 +6.2908 Converged after 18 iterations. Dipole moment: (-56.303634, -50.938092, -0.143030) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.276584) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003655) 1 O ( 0.000000, 0.000000, 0.025445) 2 O ( 0.000000, 0.000000, -0.011879) 3 O ( 0.000000, 0.000000, -0.011878) 4 O ( 0.000000, 0.000000, -0.018174) 5 O ( 0.000000, 0.000000, 0.000955) 6 O ( 0.000000, 0.000000, -0.000897) 7 O ( 0.000000, 0.000000, -0.000901) 8 O ( 0.000000, 0.000000, 0.084649) 9 O ( 0.000000, 0.000000, -0.009162) 10 O ( 0.000000, 0.000000, -0.000760) 11 O ( 0.000000, 0.000000, -0.000754) 12 O ( 0.000000, 0.000000, 0.252652) 13 O ( 0.000000, 0.000000, 0.058597) 14 O ( 0.000000, 0.000000, -0.002877) 15 O ( 0.000000, 0.000000, 0.024079) 16 O ( 0.000000, 0.000000, -0.012559) 17 O ( 0.000000, 0.000000, -0.012559) 18 O ( 0.000000, 0.000000, -0.006959) 19 O ( 0.000000, 0.000000, 0.002676) 20 O ( 0.000000, 0.000000, -0.001190) 21 O ( 0.000000, 0.000000, -0.001187) 22 O ( 0.000000, 0.000000, -0.000981) 23 O ( 0.000000, 0.000000, 0.073687) 24 O ( 0.000000, 0.000000, 0.000089) 25 O ( 0.000000, 0.000000, 0.000085) 26 O ( 0.000000, 0.000000, 0.106291) 27 O ( 0.000000, 0.000000, 0.025354) 28 O ( 0.000000, 0.000000, 0.025312) 29 O ( 0.000000, 0.000000, -0.005339) 30 O ( 0.000000, 0.000000, 0.023622) 31 O ( 0.000000, 0.000000, -0.012784) 32 O ( 0.000000, 0.000000, -0.012785) 33 O ( 0.000000, 0.000000, -0.006398) 34 O ( 0.000000, 0.000000, -0.000375) 35 O ( 0.000000, 0.000000, -0.000883) 36 O ( 0.000000, 0.000000, -0.000884) 37 O ( 0.000000, 0.000000, 0.018264) 38 O ( 0.000000, 0.000000, 0.055855) 39 O ( 0.000000, 0.000000, 0.002149) 40 O ( 0.000000, 0.000000, 0.002152) 41 O ( 0.000000, 0.000000, 0.056514) 42 O ( 0.000000, 0.000000, 0.056620) 43 O ( 0.000000, 0.000000, 0.138046) 44 O ( 0.000000, 0.000000, 0.139211) 45 O ( 0.000000, 0.000000, 0.139646) 46 Ru ( 0.000000, 0.000000, -0.190465) 47 Ru ( 0.000000, 0.000000, 0.573887) 48 Ru ( 0.000000, 0.000000, -0.090787) 49 Ru ( 0.000000, 0.000000, 0.057369) 50 Ru ( 0.000000, 0.000000, -0.188289) 51 Ru ( 0.000000, 0.000000, 0.018416) 52 Ru ( 0.000000, 0.000000, 0.003205) 53 Ru ( 0.000000, 0.000000, 0.997899) 54 Ru ( 0.000000, 0.000000, -0.171449) 55 Ru ( 0.000000, 0.000000, 0.579579) 56 Ru ( 0.000000, 0.000000, -0.076699) 57 Ru ( 0.000000, 0.000000, -0.011518) 58 Ru ( 0.000000, 0.000000, 0.036901) 59 Ru ( 0.000000, 0.000000, -0.079288) 60 Ru ( 0.000000, 0.000000, -0.391709) 61 Ru ( 0.000000, 0.000000, -0.201559) 62 Ru ( 0.000000, 0.000000, 0.572340) 63 Ru ( 0.000000, 0.000000, -0.079599) 64 Ru ( 0.000000, 0.000000, 0.061305) 65 Ru ( 0.000000, 0.000000, 0.087974) 66 Ru ( 0.000000, 0.000000, -0.118431) 67 O ( 0.000000, 0.000000, -0.022408) 68 Ni ( 0.000000, 0.000000, 1.060227) 69 Ni ( 0.000000, 0.000000, 1.225229) 70 O ( 0.000000, 0.000000, 0.058857) 71 Ni ( 0.000000, 0.000000, 0.817708) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.473923 Potential: -537.484304 External: +0.000000 XC: -381.886003 Entropy (-ST): -1.574327 Local: +23.225450 -------------------------- Free energy: -509.245260 Extrapolated: -508.458097 Dipole-layer corrected work functions: 5.647940, 6.081881 eV Spin contamination: 2.055880 electrons Fermi level: -5.86491 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11153 0.30725 -5.78949 0.10664 0 335 -6.04849 0.28748 -5.73566 0.07181 0 336 -5.96797 0.24568 -5.71707 0.06189 0 337 -5.94664 0.23122 -5.71159 0.05917 1 334 -6.03360 0.28127 -5.76246 0.08805 1 335 -6.00555 0.26773 -5.73093 0.06918 1 336 -5.98665 0.25720 -5.70796 0.05743 1 337 -5.95048 0.23392 -5.64123 0.03217 No gap Forces in eV/Ang: 0 O -0.00000 0.00353 -0.33646 1 O 0.00001 -0.00095 0.43456 2 O -0.46743 -0.00235 -0.66905 3 O 0.46743 -0.00236 -0.66904 4 O -0.00013 0.01140 -0.03770 5 O 0.00039 0.07240 0.35065 6 O -0.02002 0.01636 -0.06153 7 O 0.01997 0.01631 -0.06162 8 O -0.00131 -0.00880 -0.04014 9 O -0.00059 0.02907 -0.05083 10 O -0.02243 0.02160 0.04902 11 O 0.02251 0.02213 0.05053 12 O 0.00072 0.01952 -0.02357 13 O 0.00121 -0.03389 0.03079 14 O -0.00000 0.02395 -0.32378 15 O 0.00003 0.00665 0.41867 16 O -0.47638 -0.00089 -0.66733 17 O 0.47639 -0.00089 -0.66732 18 O -0.00025 0.01835 -0.00278 19 O 0.00019 0.01140 0.15357 20 O -0.06594 0.00524 -0.05752 21 O 0.06584 0.00530 -0.05769 22 O -0.00030 -0.05652 0.00362 23 O -0.00006 -0.01100 0.00503 24 O 0.00223 0.01360 0.00690 25 O -0.00292 0.01332 0.00636 26 O -0.00125 0.04854 -0.05697 27 O 0.01687 -0.01208 0.03015 28 O -0.01529 -0.01132 0.03013 29 O 0.00000 -0.01606 -0.33916 30 O 0.00002 -0.00374 0.39542 31 O -0.46533 0.00456 -0.66879 32 O 0.46535 0.00456 -0.66879 33 O -0.00025 0.01768 0.00283 34 O 0.00022 -0.00417 0.56792 35 O -0.01849 -0.01059 -0.06460 36 O 0.01843 -0.01060 -0.06467 37 O -0.00122 -0.02722 0.07146 38 O 0.00013 0.02238 0.01854 39 O -0.00559 -0.02513 -0.01017 40 O 0.00572 -0.02556 -0.00942 41 O 0.00228 -0.01864 0.01400 42 O -0.00201 -0.01889 0.01244 43 O 0.00003 -0.00078 1.52632 44 O -0.00000 -0.00016 1.51834 45 O 0.00001 -0.00095 1.51662 46 Ru 0.00001 -0.00113 1.63951 47 Ru -0.00003 0.00469 -2.46434 48 Ru 0.00005 0.01374 0.23908 49 Ru -0.00006 -0.01836 -0.42603 50 Ru -0.00005 0.00098 -0.02884 51 Ru 0.00030 0.01751 -0.02116 52 Ru 0.00054 -0.05202 0.06145 53 Ru -0.00143 0.02443 0.07049 54 Ru 0.00001 0.00386 1.65590 55 Ru -0.00003 0.00684 -2.44812 56 Ru -0.00009 -0.04701 0.37282 57 Ru -0.00001 0.08885 -0.27172 58 Ru -0.00010 -0.04611 -0.04941 59 Ru -0.00033 0.01299 0.02096 60 Ru -0.00016 -0.00274 0.00460 61 Ru 0.00000 -0.00446 1.64878 62 Ru -0.00005 -0.01334 -2.45823 63 Ru -0.00002 0.04114 0.37084 64 Ru -0.00004 -0.07942 -0.33613 65 Ru -0.00028 -0.01038 0.02257 66 Ru 0.00011 0.02068 0.01648 67 O 0.03155 -0.02232 0.08335 68 Ni 0.00196 0.01477 0.01029 69 Ni -0.00063 -0.03361 -0.00092 70 O -0.00188 -0.03228 0.03347 71 Ni 0.00062 -0.03930 0.02504 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197612 0.003524 20.158050 ( 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 -0.001453 0.093415 23.297123 ( 0.0000, 0.0000, 0.0000) 9 O 3.197796 0.001826 22.721815 ( 0.0000, 0.0000, 0.0000) 10 O 1.251880 1.578389 21.386934 ( 0.0000, 0.0000, 0.0000) 11 O 5.143196 1.578460 21.386660 ( 0.0000, 0.0000, 0.0000) 12 O -0.000751 -0.006352 25.878443 ( 0.0000, 0.0000, 0.0000) 13 O 4.399813 1.483832 24.743421 ( 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 3.197570 3.116538 20.167479 ( 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 -0.000333 3.082693 23.362272 ( 0.0000, 0.0000, 0.0000) 23 O 3.197694 3.113594 22.628227 ( 0.0000, 0.0000, 0.0000) 24 O 1.233696 4.682799 21.417207 ( 0.0000, 0.0000, 0.0000) 25 O 5.161470 4.682722 21.416892 ( 0.0000, 0.0000, 0.0000) 26 O -0.000450 3.004021 25.762529 ( 0.0000, 0.0000, 0.0000) 27 O 4.483157 4.694481 24.826101 ( 0.0000, 0.0000, 0.0000) 28 O 1.911465 4.694529 24.825790 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197614 6.223558 20.166004 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000956 6.180847 23.436700 ( 0.0000, 0.0000, 0.0000) 38 O 3.197720 6.230445 22.597029 ( 0.0000, 0.0000, 0.0000) 39 O 1.243725 7.790866 21.424131 ( 0.0000, 0.0000, 0.0000) 40 O 5.151363 7.790849 21.423850 ( 0.0000, 0.0000, 0.0000) 41 O 4.437055 7.766580 24.757694 ( 0.0000, 0.0000, 0.0000) 42 O 1.957208 7.765290 24.755713 ( 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 -0.000244 0.025338 21.408820 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197517 1.528660 21.466907 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196188 -0.048629 25.078651 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000808 1.418909 24.741525 ( 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 -0.000124 3.132478 21.398627 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197610 4.665714 21.430853 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000445 4.564559 24.609254 ( 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 -0.000186 6.247130 21.452076 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197540 7.816915 21.463486 ( 0.0000, 0.0000, 0.0000) 67 O 3.191844 -0.031852 26.756781 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197390 6.218342 24.547515 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197204 3.137017 24.592404 ( 0.0000, 0.0000, 2.8000) 70 O 1.993423 1.484213 24.741069 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000549 7.832870 24.592935 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:03:31 -2.54 +inf -508.486105 3 1 +6.2933 iter: 2 10:04:34 -2.88 -2.87 -510.519451 3 1 +4.5860 iter: 3 10:05:37 -2.93 -1.98 -508.402794 3 1 +5.8392 iter: 4 10:06:40 -3.49 -3.05 -508.449853 3 1 +6.1245 iter: 5 10:07:44 -3.92 -3.33 -508.458849 3 1 +6.2800 iter: 6 10:08:47 -4.34 -3.29 -508.460382 3 1 +6.2865 iter: 7 10:09:50 -4.94 -3.67 -508.460830 2 1 +6.2834 iter: 8 10:10:53 -5.43 -3.75 -508.460139 2 1 +6.2995 iter: 9 10:11:56 -5.59 -3.67 -508.461957 2 1 +6.2883 iter: 10 10:12:59 -5.60 -3.75 -508.459861 3 1 +6.2943 iter: 11 10:14:02 -5.68 -3.90 -508.460853 3 1 +6.3026 iter: 12 10:15:05 -6.03 -4.02 -508.460773 2 1 +6.2963 iter: 13 10:16:08 -6.26 -4.15 -508.460626 2 1 +6.2999 iter: 14 10:17:11 -6.71 -4.32 -508.460636 2 1 +6.3042 iter: 15 10:18:14 -7.01 -4.25 -508.461050 2 1 +6.2998 iter: 16 10:19:17 -7.37 -4.34 -508.460716 2 1 +6.3022 iter: 17 10:20:21 -7.56 -4.42 -508.460930 2 1 +6.3038 Converged after 17 iterations. Dipole moment: (-56.276123, -50.827782, -0.140058) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.293911) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003640) 1 O ( 0.000000, 0.000000, 0.025657) 2 O ( 0.000000, 0.000000, -0.011886) 3 O ( 0.000000, 0.000000, -0.011885) 4 O ( 0.000000, 0.000000, -0.018262) 5 O ( 0.000000, 0.000000, 0.000796) 6 O ( 0.000000, 0.000000, -0.000905) 7 O ( 0.000000, 0.000000, -0.000909) 8 O ( 0.000000, 0.000000, 0.085372) 9 O ( 0.000000, 0.000000, -0.009476) 10 O ( 0.000000, 0.000000, -0.000731) 11 O ( 0.000000, 0.000000, -0.000723) 12 O ( 0.000000, 0.000000, 0.253633) 13 O ( 0.000000, 0.000000, 0.058687) 14 O ( 0.000000, 0.000000, -0.002881) 15 O ( 0.000000, 0.000000, 0.024251) 16 O ( 0.000000, 0.000000, -0.012603) 17 O ( 0.000000, 0.000000, -0.012604) 18 O ( 0.000000, 0.000000, -0.007337) 19 O ( 0.000000, 0.000000, 0.002500) 20 O ( 0.000000, 0.000000, -0.001162) 21 O ( 0.000000, 0.000000, -0.001160) 22 O ( 0.000000, 0.000000, -0.000836) 23 O ( 0.000000, 0.000000, 0.074062) 24 O ( 0.000000, 0.000000, 0.000180) 25 O ( 0.000000, 0.000000, 0.000179) 26 O ( 0.000000, 0.000000, 0.103096) 27 O ( 0.000000, 0.000000, 0.025508) 28 O ( 0.000000, 0.000000, 0.025478) 29 O ( 0.000000, 0.000000, -0.005311) 30 O ( 0.000000, 0.000000, 0.023773) 31 O ( 0.000000, 0.000000, -0.012761) 32 O ( 0.000000, 0.000000, -0.012762) 33 O ( 0.000000, 0.000000, -0.006546) 34 O ( 0.000000, 0.000000, -0.000469) 35 O ( 0.000000, 0.000000, -0.000851) 36 O ( 0.000000, 0.000000, -0.000853) 37 O ( 0.000000, 0.000000, 0.018308) 38 O ( 0.000000, 0.000000, 0.055269) 39 O ( 0.000000, 0.000000, 0.002262) 40 O ( 0.000000, 0.000000, 0.002266) 41 O ( 0.000000, 0.000000, 0.056552) 42 O ( 0.000000, 0.000000, 0.056590) 43 O ( 0.000000, 0.000000, 0.138426) 44 O ( 0.000000, 0.000000, 0.139768) 45 O ( 0.000000, 0.000000, 0.140186) 46 Ru ( 0.000000, 0.000000, -0.189221) 47 Ru ( 0.000000, 0.000000, 0.575037) 48 Ru ( 0.000000, 0.000000, -0.090912) 49 Ru ( 0.000000, 0.000000, 0.056455) 50 Ru ( 0.000000, 0.000000, -0.185947) 51 Ru ( 0.000000, 0.000000, 0.018604) 52 Ru ( 0.000000, 0.000000, 0.005124) 53 Ru ( 0.000000, 0.000000, 1.000679) 54 Ru ( 0.000000, 0.000000, -0.171795) 55 Ru ( 0.000000, 0.000000, 0.581236) 56 Ru ( 0.000000, 0.000000, -0.076634) 57 Ru ( 0.000000, 0.000000, -0.012216) 58 Ru ( 0.000000, 0.000000, 0.041501) 59 Ru ( 0.000000, 0.000000, -0.082494) 60 Ru ( 0.000000, 0.000000, -0.395314) 61 Ru ( 0.000000, 0.000000, -0.201197) 62 Ru ( 0.000000, 0.000000, 0.573409) 63 Ru ( 0.000000, 0.000000, -0.079822) 64 Ru ( 0.000000, 0.000000, 0.061443) 65 Ru ( 0.000000, 0.000000, 0.088063) 66 Ru ( 0.000000, 0.000000, -0.120475) 67 O ( 0.000000, 0.000000, -0.022322) 68 Ni ( 0.000000, 0.000000, 1.064215) 69 Ni ( 0.000000, 0.000000, 1.230352) 70 O ( 0.000000, 0.000000, 0.058896) 71 Ni ( 0.000000, 0.000000, 0.822779) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.658244 Potential: -537.667621 External: +0.000000 XC: -381.895116 Entropy (-ST): -1.573822 Local: +23.230475 -------------------------- Free energy: -509.247841 Extrapolated: -508.460930 Dipole-layer corrected work functions: 5.648248, 6.073172 eV Spin contamination: 2.059656 electrons Fermi level: -5.86071 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.10774 0.30734 -5.78705 0.10792 0 335 -6.04315 0.28703 -5.73081 0.07145 0 336 -5.96761 0.24814 -5.71214 0.06152 0 337 -5.94270 0.23140 -5.70628 0.05864 1 334 -6.03041 0.28171 -5.75864 0.08830 1 335 -6.00287 0.26853 -5.72629 0.06894 1 336 -5.98169 0.25676 -5.70290 0.05702 1 337 -5.94631 0.23394 -5.63607 0.03189 No gap Forces in eV/Ang: 0 O -0.00001 0.00368 -0.33622 1 O 0.00002 -0.00121 0.43720 2 O -0.46711 -0.00220 -0.66881 3 O 0.46711 -0.00221 -0.66879 4 O 0.00018 -0.00113 -0.03550 5 O 0.00032 0.07519 0.32560 6 O -0.02061 0.01877 -0.05932 7 O 0.02055 0.01871 -0.05950 8 O 0.00046 -0.01642 -0.00102 9 O -0.00117 0.00359 -0.01340 10 O -0.00410 0.00698 0.05676 11 O 0.00345 0.00775 0.05687 12 O 0.00261 -0.00940 -0.01753 13 O -0.00150 -0.02101 0.05178 14 O -0.00001 0.02619 -0.32343 15 O 0.00005 0.00516 0.42183 16 O -0.47633 -0.00084 -0.66719 17 O 0.47635 -0.00084 -0.66717 18 O -0.00005 0.00957 -0.00085 19 O 0.00007 0.01810 0.13827 20 O -0.06498 0.00712 -0.05977 21 O 0.06487 0.00719 -0.05999 22 O -0.00054 -0.08563 -0.07364 23 O -0.00007 -0.00459 -0.01407 24 O -0.01919 -0.00165 0.02588 25 O 0.01896 -0.00186 0.02551 26 O -0.00037 -0.01122 -0.00770 27 O 0.01624 -0.01916 0.02598 28 O -0.01565 -0.01803 0.02595 29 O 0.00000 -0.01667 -0.33919 30 O 0.00003 -0.00297 0.39952 31 O -0.46512 0.00442 -0.66849 32 O 0.46514 0.00442 -0.66849 33 O -0.00025 0.01963 0.00195 34 O 0.00012 -0.00234 0.55646 35 O -0.01937 -0.00986 -0.06351 36 O 0.01931 -0.00987 -0.06364 37 O -0.00152 -0.00079 0.00390 38 O 0.00011 0.02571 0.03159 39 O -0.00363 -0.03612 0.00899 40 O 0.00338 -0.03679 0.00913 41 O -0.01297 -0.03866 0.03057 42 O 0.01067 -0.03546 0.03225 43 O 0.00002 -0.00102 1.52188 44 O -0.00000 -0.00005 1.51406 45 O 0.00001 -0.00195 1.51232 46 Ru 0.00001 -0.00117 1.63667 47 Ru -0.00002 0.00362 -2.46534 48 Ru 0.00003 0.01542 0.24253 49 Ru -0.00004 -0.01635 -0.43572 50 Ru 0.00017 -0.01493 -0.00367 51 Ru 0.00055 0.02549 -0.02290 52 Ru 0.00187 -0.03984 0.06591 53 Ru -0.00126 0.02852 0.00942 54 Ru 0.00001 0.00407 1.65337 55 Ru -0.00004 0.00733 -2.44990 56 Ru -0.00013 -0.03690 0.38016 57 Ru 0.00000 0.08562 -0.27402 58 Ru 0.00002 0.00235 -0.03016 59 Ru -0.00031 0.01900 0.01138 60 Ru 0.00074 0.11736 0.02508 61 Ru 0.00000 -0.00449 1.64637 62 Ru -0.00005 -0.01274 -2.45935 63 Ru -0.00004 0.03969 0.38700 64 Ru -0.00003 -0.08041 -0.34418 65 Ru -0.00005 -0.02387 0.05924 66 Ru 0.00041 0.00199 -0.01932 67 O 0.01718 -0.00753 0.00906 68 Ni 0.00154 0.01597 -0.00625 69 Ni -0.00052 -0.01862 -0.01544 70 O 0.00267 -0.02212 0.05645 71 Ni -0.00011 -0.00396 0.02828 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197611 0.003882 20.157271 ( 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 -0.001467 0.093096 23.296008 ( 0.0000, 0.0000, 0.0000) 9 O 3.197775 0.002507 22.720834 ( 0.0000, 0.0000, 0.0000) 10 O 1.251578 1.579052 21.387826 ( 0.0000, 0.0000, 0.0000) 11 O 5.143487 1.579137 21.387577 ( 0.0000, 0.0000, 0.0000) 12 O -0.000725 -0.006867 25.878381 ( 0.0000, 0.0000, 0.0000) 13 O 4.399740 1.482562 24.744599 ( 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 3.197564 3.117285 20.167502 ( 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 -0.000342 3.080878 23.361588 ( 0.0000, 0.0000, 0.0000) 23 O 3.197690 3.113641 22.628733 ( 0.0000, 0.0000, 0.0000) 24 O 1.233568 4.683147 21.417507 ( 0.0000, 0.0000, 0.0000) 25 O 5.161578 4.683062 21.417180 ( 0.0000, 0.0000, 0.0000) 26 O -0.000477 3.003672 25.761366 ( 0.0000, 0.0000, 0.0000) 27 O 4.483713 4.693915 24.827302 ( 0.0000, 0.0000, 0.0000) 28 O 1.910942 4.693991 24.826991 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197607 6.224147 20.166166 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001007 6.180030 23.437838 ( 0.0000, 0.0000, 0.0000) 38 O 3.197724 6.231297 22.598030 ( 0.0000, 0.0000, 0.0000) 39 O 1.243614 7.790347 21.423986 ( 0.0000, 0.0000, 0.0000) 40 O 5.151469 7.790321 21.423718 ( 0.0000, 0.0000, 0.0000) 41 O 4.436977 7.766152 24.758452 ( 0.0000, 0.0000, 0.0000) 42 O 1.957284 7.764874 24.756444 ( 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 -0.000245 0.025507 21.407996 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197525 1.529650 21.466394 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196209 -0.049845 25.081822 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000852 1.418442 24.742732 ( 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 -0.000128 3.132034 21.397421 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197599 4.666340 21.431611 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000439 4.564537 24.608914 ( 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 -0.000196 6.246936 21.452763 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197544 7.817389 21.463607 ( 0.0000, 0.0000, 0.0000) 67 O 3.192462 -0.032574 26.759083 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197448 6.218703 24.547988 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197187 3.136202 24.592797 ( 0.0000, 0.0000, 2.8000) 70 O 1.993480 1.482967 24.742337 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000534 7.832075 24.593281 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:22:41 -3.65 +inf -508.498655 3 1 +6.1337 iter: 2 10:23:44 -3.12 -2.87 -510.842388 2 1 +5.7583 iter: 3 10:24:48 -3.05 -1.90 -508.443091 3 1 +6.1692 iter: 4 10:25:51 -3.67 -3.10 -508.463529 3 1 +6.2289 iter: 5 10:26:54 -4.13 -3.48 -508.463333 2 1 +6.2649 iter: 6 10:27:57 -4.67 -3.73 -508.461872 2 1 +6.2976 iter: 7 10:29:00 -5.28 -3.92 -508.461945 2 1 +6.3076 iter: 8 10:30:03 -5.67 -3.96 -508.462727 2 1 +6.3038 iter: 9 10:31:07 -6.09 -4.17 -508.462041 2 1 +6.3102 iter: 10 10:32:10 -6.23 -4.10 -508.462734 2 1 +6.3049 iter: 11 10:33:13 -6.51 -4.21 -508.462755 2 1 +6.3055 iter: 12 10:34:16 -6.85 -4.26 -508.462425 2 1 +6.3057 iter: 13 10:35:19 -6.96 -4.42 -508.462632 2 1 +6.3066 iter: 14 10:36:22 -7.13 -4.38 -508.462561 2 1 +6.3086 iter: 15 10:37:25 -7.33 -4.63 -508.462345 2 1 +6.3123 iter: 16 10:38:28 -7.73 -4.64 -508.462553 2 1 +6.3109 Converged after 16 iterations. Dipole moment: (-56.271049, -50.726861, -0.138867) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.307826) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003623) 1 O ( 0.000000, 0.000000, 0.025666) 2 O ( 0.000000, 0.000000, -0.011986) 3 O ( 0.000000, 0.000000, -0.011986) 4 O ( 0.000000, 0.000000, -0.018206) 5 O ( 0.000000, 0.000000, 0.000678) 6 O ( 0.000000, 0.000000, -0.000919) 7 O ( 0.000000, 0.000000, -0.000923) 8 O ( 0.000000, 0.000000, 0.085877) 9 O ( 0.000000, 0.000000, -0.009515) 10 O ( 0.000000, 0.000000, -0.000687) 11 O ( 0.000000, 0.000000, -0.000677) 12 O ( 0.000000, 0.000000, 0.253836) 13 O ( 0.000000, 0.000000, 0.058984) 14 O ( 0.000000, 0.000000, -0.002902) 15 O ( 0.000000, 0.000000, 0.024258) 16 O ( 0.000000, 0.000000, -0.012733) 17 O ( 0.000000, 0.000000, -0.012734) 18 O ( 0.000000, 0.000000, -0.007435) 19 O ( 0.000000, 0.000000, 0.002480) 20 O ( 0.000000, 0.000000, -0.001163) 21 O ( 0.000000, 0.000000, -0.001161) 22 O ( 0.000000, 0.000000, -0.000726) 23 O ( 0.000000, 0.000000, 0.074376) 24 O ( 0.000000, 0.000000, 0.000238) 25 O ( 0.000000, 0.000000, 0.000239) 26 O ( 0.000000, 0.000000, 0.102824) 27 O ( 0.000000, 0.000000, 0.025396) 28 O ( 0.000000, 0.000000, 0.025365) 29 O ( 0.000000, 0.000000, -0.005293) 30 O ( 0.000000, 0.000000, 0.023762) 31 O ( 0.000000, 0.000000, -0.012847) 32 O ( 0.000000, 0.000000, -0.012848) 33 O ( 0.000000, 0.000000, -0.006619) 34 O ( 0.000000, 0.000000, -0.000436) 35 O ( 0.000000, 0.000000, -0.000849) 36 O ( 0.000000, 0.000000, -0.000850) 37 O ( 0.000000, 0.000000, 0.018246) 38 O ( 0.000000, 0.000000, 0.055271) 39 O ( 0.000000, 0.000000, 0.002346) 40 O ( 0.000000, 0.000000, 0.002352) 41 O ( 0.000000, 0.000000, 0.056723) 42 O ( 0.000000, 0.000000, 0.056724) 43 O ( 0.000000, 0.000000, 0.139079) 44 O ( 0.000000, 0.000000, 0.140474) 45 O ( 0.000000, 0.000000, 0.140913) 46 Ru ( 0.000000, 0.000000, -0.190080) 47 Ru ( 0.000000, 0.000000, 0.577977) 48 Ru ( 0.000000, 0.000000, -0.091577) 49 Ru ( 0.000000, 0.000000, 0.056152) 50 Ru ( 0.000000, 0.000000, -0.183939) 51 Ru ( 0.000000, 0.000000, 0.019589) 52 Ru ( 0.000000, 0.000000, 0.006106) 53 Ru ( 0.000000, 0.000000, 1.002723) 54 Ru ( 0.000000, 0.000000, -0.173718) 55 Ru ( 0.000000, 0.000000, 0.584306) 56 Ru ( 0.000000, 0.000000, -0.077044) 57 Ru ( 0.000000, 0.000000, -0.012479) 58 Ru ( 0.000000, 0.000000, 0.043864) 59 Ru ( 0.000000, 0.000000, -0.083811) 60 Ru ( 0.000000, 0.000000, -0.397363) 61 Ru ( 0.000000, 0.000000, -0.202761) 62 Ru ( 0.000000, 0.000000, 0.576282) 63 Ru ( 0.000000, 0.000000, -0.080441) 64 Ru ( 0.000000, 0.000000, 0.061810) 65 Ru ( 0.000000, 0.000000, 0.088512) 66 Ru ( 0.000000, 0.000000, -0.121210) 67 O ( 0.000000, 0.000000, -0.022316) 68 Ni ( 0.000000, 0.000000, 1.065393) 69 Ni ( 0.000000, 0.000000, 1.232640) 70 O ( 0.000000, 0.000000, 0.059162) 71 Ni ( 0.000000, 0.000000, 0.826218) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.733004 Potential: -537.722834 External: +0.000000 XC: -381.915665 Entropy (-ST): -1.572825 Local: +23.229353 -------------------------- Free energy: -509.248966 Extrapolated: -508.462553 Dipole-layer corrected work functions: 5.647474, 6.068785 eV Spin contamination: 2.068305 electrons Fermi level: -5.85813 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.10563 0.30746 -5.78452 0.10795 0 335 -6.04010 0.28684 -5.72816 0.07141 0 336 -5.96608 0.24880 -5.70949 0.06149 0 337 -5.94024 0.23149 -5.70173 0.05769 1 334 -6.02787 0.28173 -5.75600 0.08826 1 335 -6.00047 0.26862 -5.72363 0.06890 1 336 -5.97874 0.25654 -5.69820 0.05603 1 337 -5.94359 0.23385 -5.63333 0.03184 No gap Forces in eV/Ang: 0 O -0.00001 0.00262 -0.33549 1 O 0.00002 -0.00121 0.43645 2 O -0.46735 -0.00216 -0.66815 3 O 0.46734 -0.00216 -0.66813 4 O 0.00021 0.00143 -0.01532 5 O 0.00028 0.07672 0.33033 6 O -0.02059 0.01966 -0.05846 7 O 0.02052 0.01959 -0.05863 8 O 0.00090 -0.00519 0.01849 9 O -0.00100 -0.00452 -0.03674 10 O 0.00363 -0.00175 0.03158 11 O -0.00411 -0.00135 0.03159 12 O 0.00204 -0.00540 -0.00122 13 O -0.00922 -0.02615 0.05345 14 O -0.00001 0.02680 -0.32224 15 O 0.00005 0.00445 0.42244 16 O -0.47666 -0.00098 -0.66654 17 O 0.47667 -0.00097 -0.66652 18 O -0.00010 0.01296 0.00276 19 O 0.00008 0.01634 0.13595 20 O -0.06533 0.00743 -0.05870 21 O 0.06522 0.00749 -0.05892 22 O -0.00049 -0.04443 -0.04584 23 O -0.00020 -0.00120 -0.01582 24 O -0.01287 -0.00580 0.02198 25 O 0.01254 -0.00595 0.02154 26 O -0.00010 0.00238 -0.00144 27 O 0.00731 -0.01497 0.03298 28 O -0.00712 -0.01424 0.03321 29 O 0.00000 -0.01644 -0.33834 30 O 0.00003 -0.00285 0.40009 31 O -0.46546 0.00451 -0.66776 32 O 0.46547 0.00451 -0.66776 33 O -0.00027 0.01082 0.00398 34 O 0.00014 -0.00271 0.56576 35 O -0.01938 -0.01007 -0.06390 36 O 0.01932 -0.01006 -0.06402 37 O -0.00169 0.02035 0.01228 38 O 0.00009 0.02670 0.02674 39 O -0.00093 -0.02638 0.00590 40 O 0.00074 -0.02677 0.00590 41 O -0.01031 -0.03148 0.02991 42 O 0.00859 -0.02773 0.03210 43 O 0.00002 -0.00112 1.52220 44 O -0.00000 0.00013 1.51422 45 O 0.00001 -0.00233 1.51249 46 Ru 0.00001 -0.00109 1.63747 47 Ru -0.00002 0.00326 -2.46244 48 Ru -0.00000 0.01626 0.23838 49 Ru -0.00001 -0.01576 -0.43643 50 Ru -0.00003 -0.01977 0.00681 51 Ru 0.00033 -0.00220 -0.00765 52 Ru 0.00385 -0.02331 0.00463 53 Ru -0.00102 0.01430 -0.03229 54 Ru 0.00001 0.00399 1.65422 55 Ru -0.00005 0.00722 -2.44725 56 Ru -0.00018 -0.03371 0.38180 57 Ru 0.00001 0.08763 -0.27206 58 Ru 0.00012 0.01209 -0.01105 59 Ru -0.00018 0.01738 -0.00058 60 Ru 0.00071 0.07321 0.02572 61 Ru 0.00001 -0.00448 1.64734 62 Ru -0.00005 -0.01211 -2.45644 63 Ru -0.00007 0.03915 0.39100 64 Ru -0.00002 -0.08243 -0.34129 65 Ru -0.00005 -0.01878 0.03131 66 Ru 0.00028 0.01996 -0.01538 67 O 0.01273 -0.00538 0.05702 68 Ni 0.00088 -0.00349 -0.00220 69 Ni -0.00051 -0.01787 -0.01499 70 O 0.01018 -0.02587 0.05668 71 Ni -0.00074 0.00048 0.02107 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197609 0.005705 20.155360 ( 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 -0.001512 0.091678 23.293040 ( 0.0000, 0.0000, 0.0000) 9 O 3.197699 0.005224 22.715793 ( 0.0000, 0.0000, 0.0000) 10 O 1.250745 1.580996 21.389843 ( 0.0000, 0.0000, 0.0000) 11 O 5.144285 1.581113 21.389683 ( 0.0000, 0.0000, 0.0000) 12 O -0.000651 -0.008705 25.879081 ( 0.0000, 0.0000, 0.0000) 13 O 4.399193 1.477227 24.749328 ( 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 3.197534 3.120814 20.167836 ( 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 -0.000376 3.075300 23.360704 ( 0.0000, 0.0000, 0.0000) 23 O 3.197669 3.113994 22.630896 ( 0.0000, 0.0000, 0.0000) 24 O 1.233449 4.683876 21.418342 ( 0.0000, 0.0000, 0.0000) 25 O 5.161611 4.683763 21.417968 ( 0.0000, 0.0000, 0.0000) 26 O -0.000584 3.004017 25.757287 ( 0.0000, 0.0000, 0.0000) 27 O 4.484548 4.691373 24.831930 ( 0.0000, 0.0000, 0.0000) 28 O 1.910205 4.691557 24.831624 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197574 6.226118 20.167059 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001225 6.177447 23.442393 ( 0.0000, 0.0000, 0.0000) 38 O 3.197740 6.234989 22.602044 ( 0.0000, 0.0000, 0.0000) 39 O 1.243305 7.788874 21.423027 ( 0.0000, 0.0000, 0.0000) 40 O 5.151754 7.788827 21.422803 ( 0.0000, 0.0000, 0.0000) 41 O 4.436401 7.764907 24.760833 ( 0.0000, 0.0000, 0.0000) 42 O 1.957906 7.763676 24.758720 ( 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 -0.000255 0.025777 21.405557 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197547 1.532872 21.464966 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196354 -0.054062 25.093107 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001031 1.415391 24.744400 ( 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 -0.000141 3.131117 21.394684 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197553 4.668966 21.434406 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000411 4.563397 24.609267 ( 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 -0.000237 6.246219 21.453875 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197552 7.820159 21.464231 ( 0.0000, 0.0000, 0.0000) 67 O 3.194676 -0.035468 26.770976 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197660 6.218343 24.550342 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197119 3.132126 24.594814 ( 0.0000, 0.0000, 2.8000) 70 O 1.993934 1.477798 24.747365 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000496 7.828171 24.594909 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:40:47 -2.58 +inf -508.557809 3 1 +6.3901 iter: 2 10:41:51 -2.44 -2.59 -517.991419 3 1 +4.3577 iter: 3 10:42:54 -2.43 -1.64 -508.313306 3 1 +5.3093 iter: 4 10:43:57 -3.10 -2.87 -508.438167 3 1 +5.9874 iter: 5 10:45:00 -3.40 -3.23 -508.456264 3 1 +6.1836 iter: 6 10:46:04 -3.86 -3.34 -508.461803 3 1 +6.2727 iter: 7 10:47:06 -4.41 -3.46 -508.464805 3 1 +6.2654 iter: 8 10:48:09 -4.94 -3.59 -508.463959 2 1 +6.2748 iter: 9 10:49:12 -5.21 -3.72 -508.462985 2 1 +6.3048 iter: 10 10:50:15 -5.47 -3.54 -508.464028 2 1 +6.2876 iter: 11 10:51:18 -5.52 -3.87 -508.464090 2 1 +6.2833 iter: 12 10:52:21 -5.53 -3.97 -508.462733 2 1 +6.2982 iter: 13 10:53:24 -5.95 -3.83 -508.463455 2 1 +6.2936 iter: 14 10:54:27 -6.59 -4.35 -508.463674 2 1 +6.2911 iter: 15 10:55:30 -7.10 -4.40 -508.463501 2 1 +6.2895 iter: 16 10:56:33 -7.35 -4.42 -508.463582 2 1 +6.2924 iter: 17 10:57:36 -7.16 -4.43 -508.463702 1 1 +6.2915 iter: 18 10:58:39 -7.16 -4.62 -508.463515 2 1 +6.2946 iter: 19 10:59:42 -7.43 -4.47 -508.463723 2 1 +6.2929 Converged after 19 iterations. Dipole moment: (-56.247038, -50.385261, -0.136972) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.291237) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003565) 1 O ( 0.000000, 0.000000, 0.025782) 2 O ( 0.000000, 0.000000, -0.011795) 3 O ( 0.000000, 0.000000, -0.011795) 4 O ( 0.000000, 0.000000, -0.018103) 5 O ( 0.000000, 0.000000, 0.000540) 6 O ( 0.000000, 0.000000, -0.000941) 7 O ( 0.000000, 0.000000, -0.000944) 8 O ( 0.000000, 0.000000, 0.086053) 9 O ( 0.000000, 0.000000, -0.009906) 10 O ( 0.000000, 0.000000, -0.000605) 11 O ( 0.000000, 0.000000, -0.000590) 12 O ( 0.000000, 0.000000, 0.251944) 13 O ( 0.000000, 0.000000, 0.058692) 14 O ( 0.000000, 0.000000, -0.002916) 15 O ( 0.000000, 0.000000, 0.024331) 16 O ( 0.000000, 0.000000, -0.012596) 17 O ( 0.000000, 0.000000, -0.012597) 18 O ( 0.000000, 0.000000, -0.007681) 19 O ( 0.000000, 0.000000, 0.002375) 20 O ( 0.000000, 0.000000, -0.001155) 21 O ( 0.000000, 0.000000, -0.001154) 22 O ( 0.000000, 0.000000, -0.000534) 23 O ( 0.000000, 0.000000, 0.074175) 24 O ( 0.000000, 0.000000, 0.000315) 25 O ( 0.000000, 0.000000, 0.000326) 26 O ( 0.000000, 0.000000, 0.101399) 27 O ( 0.000000, 0.000000, 0.024167) 28 O ( 0.000000, 0.000000, 0.024136) 29 O ( 0.000000, 0.000000, -0.005229) 30 O ( 0.000000, 0.000000, 0.023763) 31 O ( 0.000000, 0.000000, -0.012662) 32 O ( 0.000000, 0.000000, -0.012664) 33 O ( 0.000000, 0.000000, -0.006746) 34 O ( 0.000000, 0.000000, -0.000455) 35 O ( 0.000000, 0.000000, -0.000821) 36 O ( 0.000000, 0.000000, -0.000822) 37 O ( 0.000000, 0.000000, 0.017952) 38 O ( 0.000000, 0.000000, 0.055012) 39 O ( 0.000000, 0.000000, 0.002562) 40 O ( 0.000000, 0.000000, 0.002570) 41 O ( 0.000000, 0.000000, 0.056562) 42 O ( 0.000000, 0.000000, 0.056486) 43 O ( 0.000000, 0.000000, 0.138303) 44 O ( 0.000000, 0.000000, 0.139774) 45 O ( 0.000000, 0.000000, 0.140316) 46 Ru ( 0.000000, 0.000000, -0.187133) 47 Ru ( 0.000000, 0.000000, 0.575245) 48 Ru ( 0.000000, 0.000000, -0.090813) 49 Ru ( 0.000000, 0.000000, 0.055351) 50 Ru ( 0.000000, 0.000000, -0.179979) 51 Ru ( 0.000000, 0.000000, 0.019869) 52 Ru ( 0.000000, 0.000000, 0.007064) 53 Ru ( 0.000000, 0.000000, 0.997472) 54 Ru ( 0.000000, 0.000000, -0.172161) 55 Ru ( 0.000000, 0.000000, 0.581977) 56 Ru ( 0.000000, 0.000000, -0.076621) 57 Ru ( 0.000000, 0.000000, -0.012411) 58 Ru ( 0.000000, 0.000000, 0.043713) 59 Ru ( 0.000000, 0.000000, -0.085807) 60 Ru ( 0.000000, 0.000000, -0.403873) 61 Ru ( 0.000000, 0.000000, -0.200867) 62 Ru ( 0.000000, 0.000000, 0.573702) 63 Ru ( 0.000000, 0.000000, -0.080452) 64 Ru ( 0.000000, 0.000000, 0.061409) 65 Ru ( 0.000000, 0.000000, 0.089875) 66 Ru ( 0.000000, 0.000000, -0.123220) 67 O ( 0.000000, 0.000000, -0.021858) 68 Ni ( 0.000000, 0.000000, 1.065247) 69 Ni ( 0.000000, 0.000000, 1.234744) 70 O ( 0.000000, 0.000000, 0.058806) 71 Ni ( 0.000000, 0.000000, 0.829005) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.500559 Potential: -537.563046 External: +0.000000 XC: -381.851529 Entropy (-ST): -1.573855 Local: +23.237220 -------------------------- Free energy: -509.250651 Extrapolated: -508.463723 Dipole-layer corrected work functions: 5.647908, 6.063469 eV Spin contamination: 2.066290 electrons Fermi level: -5.85569 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.10411 0.30768 -5.78381 0.10922 0 335 -6.03604 0.28619 -5.72601 0.07157 0 336 -5.96468 0.24945 -5.70730 0.06161 0 337 -5.93755 0.23132 -5.69809 0.05712 1 334 -6.02545 0.28174 -5.75398 0.08853 1 335 -5.99808 0.26865 -5.72186 0.06927 1 336 -5.97394 0.25513 -5.69518 0.05576 1 337 -5.94066 0.23350 -5.63144 0.03200 No gap Forces in eV/Ang: 0 O -0.00000 0.00055 -0.33502 1 O 0.00003 -0.00111 0.43474 2 O -0.46679 -0.00202 -0.66863 3 O 0.46679 -0.00202 -0.66861 4 O 0.00033 -0.00155 0.02717 5 O 0.00017 0.07934 0.31786 6 O -0.02081 0.02287 -0.05713 7 O 0.02072 0.02277 -0.05735 8 O 0.00212 0.00260 0.07658 9 O -0.00089 -0.02423 0.00478 10 O 0.02700 -0.03606 -0.01811 11 O -0.02665 -0.03608 -0.01912 12 O 0.00188 -0.02473 0.01641 13 O -0.01648 -0.04296 0.06956 14 O -0.00002 0.02872 -0.32307 15 O 0.00008 0.00230 0.42417 16 O -0.47619 -0.00112 -0.66723 17 O 0.47621 -0.00111 -0.66721 18 O 0.00013 0.01102 0.00890 19 O 0.00002 0.01628 0.11866 20 O -0.06506 0.00984 -0.05953 21 O 0.06494 0.00990 -0.05978 22 O -0.00107 0.03484 -0.03366 23 O -0.00027 0.01051 -0.02477 24 O -0.01024 -0.01735 0.02245 25 O 0.00987 -0.01745 0.02201 26 O 0.00075 -0.03954 0.05013 27 O -0.00987 -0.00523 0.02064 28 O 0.00929 -0.00529 0.02239 29 O 0.00000 -0.01688 -0.33756 30 O 0.00006 -0.00234 0.40201 31 O -0.46515 0.00447 -0.66837 32 O 0.46516 0.00447 -0.66837 33 O -0.00009 -0.00066 0.00509 34 O 0.00014 -0.00571 0.56947 35 O -0.01957 -0.01006 -0.06383 36 O 0.01950 -0.01000 -0.06398 37 O -0.00067 0.03386 -0.02480 38 O 0.00007 0.02655 -0.00175 39 O 0.00286 0.00010 0.01267 40 O -0.00328 0.00029 0.01186 41 O -0.00924 -0.02425 0.03482 42 O 0.01010 -0.01796 0.03961 43 O 0.00001 -0.00185 1.52150 44 O -0.00000 0.00048 1.51354 45 O 0.00002 -0.00337 1.51163 46 Ru 0.00000 -0.00096 1.63543 47 Ru -0.00002 0.00200 -2.46342 48 Ru -0.00008 0.01734 0.22465 49 Ru 0.00004 -0.01613 -0.44838 50 Ru 0.00021 -0.02530 0.05099 51 Ru -0.00021 -0.00211 0.01637 52 Ru 0.00342 0.00863 0.01971 53 Ru 0.00101 -0.00104 -0.09826 54 Ru 0.00001 0.00396 1.65299 55 Ru -0.00006 0.00730 -2.44874 56 Ru -0.00027 -0.02130 0.38560 57 Ru 0.00002 0.09432 -0.27427 58 Ru 0.00003 0.04324 0.05819 59 Ru 0.00010 0.01588 -0.01021 60 Ru 0.00088 0.03720 0.00461 61 Ru 0.00001 -0.00445 1.64591 62 Ru -0.00004 -0.01063 -2.45788 63 Ru -0.00017 0.03837 0.40502 64 Ru 0.00001 -0.08730 -0.34358 65 Ru -0.00012 -0.01464 0.02191 66 Ru 0.00001 -0.00374 -0.03030 67 O -0.00443 0.00560 -0.00210 68 Ni -0.00125 -0.03947 0.00629 69 Ni -0.00021 -0.00729 -0.01588 70 O 0.01961 -0.03945 0.06776 71 Ni -0.00163 0.02924 0.02001 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197615 0.005990 20.155338 ( 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 -0.001482 0.091245 23.293797 ( 0.0000, 0.0000, 0.0000) 9 O 3.197670 0.005340 22.714994 ( 0.0000, 0.0000, 0.0000) 10 O 1.250948 1.580764 21.390105 ( 0.0000, 0.0000, 0.0000) 11 O 5.144079 1.580888 21.389944 ( 0.0000, 0.0000, 0.0000) 12 O -0.000601 -0.009317 25.879339 ( 0.0000, 0.0000, 0.0000) 13 O 4.398858 1.475749 24.751258 ( 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 3.197531 3.121584 20.167998 ( 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 -0.000399 3.074726 23.359955 ( 0.0000, 0.0000, 0.0000) 23 O 3.197662 3.114154 22.630775 ( 0.0000, 0.0000, 0.0000) 24 O 1.233229 4.683680 21.418889 ( 0.0000, 0.0000, 0.0000) 25 O 5.161811 4.683561 21.418499 ( 0.0000, 0.0000, 0.0000) 26 O -0.000591 3.003586 25.757314 ( 0.0000, 0.0000, 0.0000) 27 O 4.484339 4.690671 24.832840 ( 0.0000, 0.0000, 0.0000) 28 O 1.910425 4.690876 24.832561 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197567 6.226486 20.167273 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001278 6.177570 23.442532 ( 0.0000, 0.0000, 0.0000) 38 O 3.197744 6.236084 22.602777 ( 0.0000, 0.0000, 0.0000) 39 O 1.243315 7.788499 21.423074 ( 0.0000, 0.0000, 0.0000) 40 O 5.151733 7.788448 21.422845 ( 0.0000, 0.0000, 0.0000) 41 O 4.435988 7.764195 24.761715 ( 0.0000, 0.0000, 0.0000) 42 O 1.958335 7.763076 24.759661 ( 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 -0.000253 0.025337 21.406002 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197550 1.533473 21.464912 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196438 -0.054794 25.095443 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001051 1.415212 24.743177 ( 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 -0.000142 3.131435 21.395060 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197546 4.669717 21.434737 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000391 4.564627 24.610062 ( 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 -0.000245 6.245773 21.454521 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197555 7.820506 21.463795 ( 0.0000, 0.0000, 0.0000) 67 O 3.195011 -0.035822 26.772777 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197681 6.217681 24.550772 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197103 3.131193 24.594854 ( 0.0000, 0.0000, 2.8000) 70 O 1.994301 1.476396 24.749331 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000514 7.827822 24.595769 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:02:02 -3.82 +inf -508.472691 3 1 +6.3585 iter: 2 11:03:06 -3.42 -3.05 -509.567663 3 1 +5.0054 iter: 3 11:04:09 -3.29 -2.11 -508.424960 2 1 +5.8945 iter: 4 11:05:12 -3.96 -3.47 -508.456691 3 1 +6.1539 iter: 5 11:06:15 -4.27 -3.83 -508.462137 2 1 +6.2400 iter: 6 11:07:18 -4.68 -4.09 -508.463395 2 1 +6.2648 iter: 7 11:08:21 -5.20 -4.20 -508.464597 2 1 +6.2744 iter: 8 11:09:24 -5.71 -4.24 -508.464245 2 1 +6.2827 iter: 9 11:10:27 -6.13 -4.21 -508.464718 2 1 +6.2805 iter: 10 11:11:31 -6.58 -4.39 -508.464602 2 1 +6.2816 iter: 11 11:12:33 -6.74 -4.58 -508.464585 2 1 +6.2818 iter: 12 11:13:36 -6.83 -4.72 -508.464464 2 1 +6.2807 iter: 13 11:14:40 -7.30 -4.69 -508.464789 2 1 +6.2791 iter: 14 11:15:43 -7.64 -4.56 -508.464546 2 1 +6.2809 Converged after 14 iterations. Dipole moment: (-56.246115, -50.244570, -0.136917) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.279341) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003601) 1 O ( 0.000000, 0.000000, 0.025797) 2 O ( 0.000000, 0.000000, -0.011871) 3 O ( 0.000000, 0.000000, -0.011872) 4 O ( 0.000000, 0.000000, -0.018132) 5 O ( 0.000000, 0.000000, 0.000570) 6 O ( 0.000000, 0.000000, -0.000948) 7 O ( 0.000000, 0.000000, -0.000951) 8 O ( 0.000000, 0.000000, 0.085947) 9 O ( 0.000000, 0.000000, -0.010145) 10 O ( 0.000000, 0.000000, -0.000624) 11 O ( 0.000000, 0.000000, -0.000608) 12 O ( 0.000000, 0.000000, 0.252396) 13 O ( 0.000000, 0.000000, 0.058458) 14 O ( 0.000000, 0.000000, -0.002990) 15 O ( 0.000000, 0.000000, 0.024337) 16 O ( 0.000000, 0.000000, -0.012704) 17 O ( 0.000000, 0.000000, -0.012705) 18 O ( 0.000000, 0.000000, -0.007779) 19 O ( 0.000000, 0.000000, 0.002399) 20 O ( 0.000000, 0.000000, -0.001142) 21 O ( 0.000000, 0.000000, -0.001141) 22 O ( 0.000000, 0.000000, -0.000537) 23 O ( 0.000000, 0.000000, 0.074080) 24 O ( 0.000000, 0.000000, 0.000316) 25 O ( 0.000000, 0.000000, 0.000329) 26 O ( 0.000000, 0.000000, 0.101364) 27 O ( 0.000000, 0.000000, 0.023792) 28 O ( 0.000000, 0.000000, 0.023756) 29 O ( 0.000000, 0.000000, -0.005304) 30 O ( 0.000000, 0.000000, 0.023744) 31 O ( 0.000000, 0.000000, -0.012755) 32 O ( 0.000000, 0.000000, -0.012757) 33 O ( 0.000000, 0.000000, -0.006842) 34 O ( 0.000000, 0.000000, -0.000454) 35 O ( 0.000000, 0.000000, -0.000818) 36 O ( 0.000000, 0.000000, -0.000818) 37 O ( 0.000000, 0.000000, 0.017746) 38 O ( 0.000000, 0.000000, 0.054969) 39 O ( 0.000000, 0.000000, 0.002608) 40 O ( 0.000000, 0.000000, 0.002617) 41 O ( 0.000000, 0.000000, 0.056245) 42 O ( 0.000000, 0.000000, 0.056149) 43 O ( 0.000000, 0.000000, 0.138565) 44 O ( 0.000000, 0.000000, 0.140049) 45 O ( 0.000000, 0.000000, 0.140636) 46 Ru ( 0.000000, 0.000000, -0.187266) 47 Ru ( 0.000000, 0.000000, 0.575949) 48 Ru ( 0.000000, 0.000000, -0.090932) 49 Ru ( 0.000000, 0.000000, 0.055411) 50 Ru ( 0.000000, 0.000000, -0.179375) 51 Ru ( 0.000000, 0.000000, 0.019927) 52 Ru ( 0.000000, 0.000000, 0.007168) 53 Ru ( 0.000000, 0.000000, 0.997477) 54 Ru ( 0.000000, 0.000000, -0.173022) 55 Ru ( 0.000000, 0.000000, 0.582890) 56 Ru ( 0.000000, 0.000000, -0.076911) 57 Ru ( 0.000000, 0.000000, -0.012049) 58 Ru ( 0.000000, 0.000000, 0.042623) 59 Ru ( 0.000000, 0.000000, -0.086662) 60 Ru ( 0.000000, 0.000000, -0.407810) 61 Ru ( 0.000000, 0.000000, -0.201923) 62 Ru ( 0.000000, 0.000000, 0.574461) 63 Ru ( 0.000000, 0.000000, -0.080897) 64 Ru ( 0.000000, 0.000000, 0.061356) 65 Ru ( 0.000000, 0.000000, 0.090888) 66 Ru ( 0.000000, 0.000000, -0.124501) 67 O ( 0.000000, 0.000000, -0.021608) 68 Ni ( 0.000000, 0.000000, 1.064200) 69 Ni ( 0.000000, 0.000000, 1.235495) 70 O ( 0.000000, 0.000000, 0.058570) 71 Ni ( 0.000000, 0.000000, 0.830122) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.381025 Potential: -537.467546 External: +0.000000 XC: -381.828623 Entropy (-ST): -1.574179 Local: +23.237688 -------------------------- Free energy: -509.251636 Extrapolated: -508.464546 Dipole-layer corrected work functions: 5.648285, 6.063680 eV Spin contamination: 2.076516 electrons Fermi level: -5.85598 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.10438 0.30767 -5.78430 0.10936 0 335 -6.03583 0.28599 -5.72591 0.07135 0 336 -5.96455 0.24919 -5.70776 0.06170 0 337 -5.93776 0.23125 -5.69920 0.05751 1 334 -6.02543 0.28160 -5.75437 0.08859 1 335 -5.99796 0.26843 -5.72194 0.06915 1 336 -5.97366 0.25479 -5.69664 0.05630 1 337 -5.94093 0.23349 -5.63220 0.03213 No gap Forces in eV/Ang: 0 O -0.00000 0.00018 -0.33651 1 O 0.00003 -0.00132 0.43348 2 O -0.46707 -0.00194 -0.66883 3 O 0.46707 -0.00194 -0.66881 4 O 0.00027 -0.00203 0.01868 5 O 0.00013 0.07907 0.32227 6 O -0.02164 0.02307 -0.05756 7 O 0.02156 0.02296 -0.05778 8 O 0.00178 -0.00038 0.05710 9 O -0.00060 -0.02385 -0.00234 10 O 0.01785 -0.02949 -0.02081 11 O -0.01754 -0.02983 -0.02172 12 O 0.00201 -0.00794 -0.00471 13 O -0.01041 -0.04735 0.06486 14 O -0.00002 0.02817 -0.32457 15 O 0.00008 0.00194 0.42415 16 O -0.47633 -0.00114 -0.66744 17 O 0.47636 -0.00114 -0.66742 18 O 0.00011 0.00650 0.00611 19 O 0.00003 0.01631 0.12472 20 O -0.06479 0.01043 -0.06074 21 O 0.06467 0.01048 -0.06099 22 O -0.00096 0.05316 -0.00067 23 O -0.00031 0.00997 -0.01366 24 O -0.00149 -0.00666 0.02308 25 O 0.00111 -0.00675 0.02251 26 O 0.00074 -0.03243 0.02550 27 O -0.00549 -0.00274 0.01212 28 O 0.00477 -0.00293 0.01361 29 O -0.00000 -0.01608 -0.33914 30 O 0.00006 -0.00226 0.40167 31 O -0.46548 0.00439 -0.66847 32 O 0.46548 0.00439 -0.66847 33 O -0.00008 -0.00268 0.00130 34 O 0.00014 -0.00782 0.57238 35 O -0.01974 -0.00976 -0.06474 36 O 0.01968 -0.00969 -0.06490 37 O -0.00013 0.03664 -0.01146 38 O -0.00012 0.01567 -0.00940 39 O 0.00060 0.00329 0.01183 40 O -0.00087 0.00373 0.01102 41 O -0.00419 -0.01769 0.03286 42 O 0.00441 -0.01195 0.03740 43 O 0.00001 -0.00204 1.52007 44 O -0.00000 0.00056 1.51210 45 O 0.00002 -0.00356 1.51011 46 Ru 0.00000 -0.00107 1.63599 47 Ru -0.00002 0.00179 -2.46469 48 Ru -0.00006 0.01894 0.22525 49 Ru 0.00004 -0.01626 -0.44692 50 Ru 0.00009 -0.01902 0.04496 51 Ru -0.00021 -0.00828 0.01571 52 Ru 0.00259 -0.00388 -0.00419 53 Ru 0.00202 0.00092 -0.05320 54 Ru 0.00001 0.00395 1.65312 55 Ru -0.00007 0.00731 -2.45008 56 Ru -0.00028 -0.01969 0.38673 57 Ru 0.00001 0.09507 -0.27457 58 Ru 0.00000 0.01372 0.04383 59 Ru 0.00004 0.01202 -0.01003 60 Ru 0.00035 -0.01557 -0.00948 61 Ru 0.00001 -0.00432 1.64627 62 Ru -0.00003 -0.01029 -2.45892 63 Ru -0.00018 0.03834 0.40405 64 Ru -0.00000 -0.08779 -0.34307 65 Ru -0.00012 -0.00492 0.00609 66 Ru -0.00019 -0.00447 -0.01805 67 O -0.00344 -0.00353 0.02032 68 Ni -0.00168 -0.03784 0.00538 69 Ni 0.00005 -0.00564 -0.01952 70 O 0.01498 -0.04359 0.06492 71 Ni -0.00114 0.02609 0.01763 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197634 0.007546 20.154882 ( 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 -0.001378 0.089518 23.295367 ( 0.0000, 0.0000, 0.0000) 9 O 3.197545 0.006231 22.710653 ( 0.0000, 0.0000, 0.0000) 10 O 1.251582 1.580601 21.390759 ( 0.0000, 0.0000, 0.0000) 11 O 5.143426 1.580744 21.390609 ( 0.0000, 0.0000, 0.0000) 12 O -0.000382 -0.012497 25.880222 ( 0.0000, 0.0000, 0.0000) 13 O 4.397449 1.467516 24.760477 ( 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 3.197512 3.125475 20.168793 ( 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 -0.000503 3.072155 23.357441 ( 0.0000, 0.0000, 0.0000) 23 O 3.197623 3.115251 22.631636 ( 0.0000, 0.0000, 0.0000) 24 O 1.232627 4.683746 21.421403 ( 0.0000, 0.0000, 0.0000) 25 O 5.162307 4.683591 21.420932 ( 0.0000, 0.0000, 0.0000) 26 O -0.000638 3.000216 25.755699 ( 0.0000, 0.0000, 0.0000) 27 O 4.484542 4.687580 24.838046 ( 0.0000, 0.0000, 0.0000) 28 O 1.910273 4.687885 24.837882 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197531 6.228357 20.168276 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001515 6.177463 23.444491 ( 0.0000, 0.0000, 0.0000) 38 O 3.197755 6.241022 22.606346 ( 0.0000, 0.0000, 0.0000) 39 O 1.243171 7.787197 21.423146 ( 0.0000, 0.0000, 0.0000) 40 O 5.151828 7.787147 21.422899 ( 0.0000, 0.0000, 0.0000) 41 O 4.434696 7.761553 24.766443 ( 0.0000, 0.0000, 0.0000) 42 O 1.959690 7.760899 24.764617 ( 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 -0.000252 0.024186 21.406879 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197558 1.536623 21.464678 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196764 -0.058905 25.107554 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001104 1.412536 24.740337 ( 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 -0.000155 3.132062 21.395506 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197506 4.673314 21.436892 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000324 4.565383 24.611027 ( 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 -0.000292 6.244502 21.456817 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197555 7.822419 21.462653 ( 0.0000, 0.0000, 0.0000) 67 O 3.196777 -0.038592 26.784135 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197781 6.215010 24.553345 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197036 3.126970 24.595701 ( 0.0000, 0.0000, 2.8000) 70 O 1.995909 1.468553 24.758809 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000566 7.826131 24.598819 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:17:58 -2.53 +inf -508.489086 2 1 +6.1321 iter: 2 11:19:01 -3.08 -2.98 -509.734403 3 1 +6.0866 iter: 3 11:20:05 -3.18 -2.04 -508.446570 3 1 +6.2262 iter: 4 11:21:08 -3.83 -3.42 -508.467683 3 1 +6.2020 iter: 5 11:22:11 -4.21 -3.39 -508.467262 3 1 +6.2334 iter: 6 11:23:14 -4.73 -3.61 -508.465844 3 1 +6.2607 iter: 7 11:24:17 -5.38 -3.36 -508.465741 2 1 +6.2630 iter: 8 11:25:21 -5.37 -3.61 -508.466446 3 1 +6.2419 iter: 9 11:26:24 -5.45 -3.81 -508.466249 2 1 +6.2404 iter: 10 11:27:27 -5.60 -4.00 -508.465795 2 1 +6.2460 iter: 11 11:28:30 -5.75 -4.02 -508.466945 2 1 +6.2299 iter: 12 11:29:33 -6.07 -3.90 -508.465923 2 1 +6.2378 iter: 13 11:30:36 -6.65 -4.21 -508.466169 2 1 +6.2354 iter: 14 11:31:39 -7.08 -4.41 -508.465993 2 1 +6.2360 iter: 15 11:32:42 -7.11 -4.40 -508.466426 2 1 +6.2340 iter: 16 11:33:45 -7.10 -4.40 -508.466029 2 1 +6.2341 iter: 17 11:34:48 -7.10 -4.57 -508.466075 2 1 +6.2325 iter: 18 11:35:51 -7.21 -4.77 -508.466025 2 1 +6.2338 iter: 19 11:36:54 -7.49 -4.54 -508.466160 2 1 +6.2301 Converged after 19 iterations. Dipole moment: (-56.239769, -49.530376, -0.138930) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.236513) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003598) 1 O ( 0.000000, 0.000000, 0.025709) 2 O ( 0.000000, 0.000000, -0.012027) 3 O ( 0.000000, 0.000000, -0.012027) 4 O ( 0.000000, 0.000000, -0.017829) 5 O ( 0.000000, 0.000000, 0.000565) 6 O ( 0.000000, 0.000000, -0.001009) 7 O ( 0.000000, 0.000000, -0.001011) 8 O ( 0.000000, 0.000000, 0.085417) 9 O ( 0.000000, 0.000000, -0.010750) 10 O ( 0.000000, 0.000000, -0.000795) 11 O ( 0.000000, 0.000000, -0.000777) 12 O ( 0.000000, 0.000000, 0.252158) 13 O ( 0.000000, 0.000000, 0.057040) 14 O ( 0.000000, 0.000000, -0.003048) 15 O ( 0.000000, 0.000000, 0.024262) 16 O ( 0.000000, 0.000000, -0.012924) 17 O ( 0.000000, 0.000000, -0.012925) 18 O ( 0.000000, 0.000000, -0.008001) 19 O ( 0.000000, 0.000000, 0.002454) 20 O ( 0.000000, 0.000000, -0.001134) 21 O ( 0.000000, 0.000000, -0.001134) 22 O ( 0.000000, 0.000000, -0.000440) 23 O ( 0.000000, 0.000000, 0.073775) 24 O ( 0.000000, 0.000000, 0.000254) 25 O ( 0.000000, 0.000000, 0.000272) 26 O ( 0.000000, 0.000000, 0.101933) 27 O ( 0.000000, 0.000000, 0.022164) 28 O ( 0.000000, 0.000000, 0.022125) 29 O ( 0.000000, 0.000000, -0.005319) 30 O ( 0.000000, 0.000000, 0.023615) 31 O ( 0.000000, 0.000000, -0.012967) 32 O ( 0.000000, 0.000000, -0.012969) 33 O ( 0.000000, 0.000000, -0.007008) 34 O ( 0.000000, 0.000000, -0.000363) 35 O ( 0.000000, 0.000000, -0.000847) 36 O ( 0.000000, 0.000000, -0.000846) 37 O ( 0.000000, 0.000000, 0.017258) 38 O ( 0.000000, 0.000000, 0.055176) 39 O ( 0.000000, 0.000000, 0.002623) 40 O ( 0.000000, 0.000000, 0.002632) 41 O ( 0.000000, 0.000000, 0.055443) 42 O ( 0.000000, 0.000000, 0.055289) 43 O ( 0.000000, 0.000000, 0.139427) 44 O ( 0.000000, 0.000000, 0.140851) 45 O ( 0.000000, 0.000000, 0.141520) 46 Ru ( 0.000000, 0.000000, -0.189598) 47 Ru ( 0.000000, 0.000000, 0.579339) 48 Ru ( 0.000000, 0.000000, -0.091782) 49 Ru ( 0.000000, 0.000000, 0.055941) 50 Ru ( 0.000000, 0.000000, -0.180493) 51 Ru ( 0.000000, 0.000000, 0.021061) 52 Ru ( 0.000000, 0.000000, 0.006147) 53 Ru ( 0.000000, 0.000000, 0.990271) 54 Ru ( 0.000000, 0.000000, -0.175887) 55 Ru ( 0.000000, 0.000000, 0.586199) 56 Ru ( 0.000000, 0.000000, -0.077774) 57 Ru ( 0.000000, 0.000000, -0.010548) 58 Ru ( 0.000000, 0.000000, 0.038808) 59 Ru ( 0.000000, 0.000000, -0.087367) 60 Ru ( 0.000000, 0.000000, -0.418128) 61 Ru ( 0.000000, 0.000000, -0.205911) 62 Ru ( 0.000000, 0.000000, 0.577890) 63 Ru ( 0.000000, 0.000000, -0.081759) 64 Ru ( 0.000000, 0.000000, 0.061685) 65 Ru ( 0.000000, 0.000000, 0.091320) 66 Ru ( 0.000000, 0.000000, -0.124723) 67 O ( 0.000000, 0.000000, -0.021158) 68 Ni ( 0.000000, 0.000000, 1.060602) 69 Ni ( 0.000000, 0.000000, 1.236315) 70 O ( 0.000000, 0.000000, 0.057163) 71 Ni ( 0.000000, 0.000000, 0.826853) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.077422 Potential: -537.250681 External: +0.000000 XC: -381.748832 Entropy (-ST): -1.575537 Local: +23.243700 -------------------------- Free energy: -509.253928 Extrapolated: -508.466160 Dipole-layer corrected work functions: 5.647623, 6.069125 eV Spin contamination: 2.103295 electrons Fermi level: -5.85837 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.10680 0.30768 -5.78728 0.10980 0 335 -6.03615 0.28514 -5.72822 0.07130 0 336 -5.96612 0.24867 -5.71066 0.06195 0 337 -5.93947 0.23077 -5.70410 0.05871 1 334 -6.02656 0.28105 -5.75715 0.08885 1 335 -5.99845 0.26743 -5.72456 0.06927 1 336 -5.97243 0.25259 -5.70290 0.05813 1 337 -5.94208 0.23261 -5.63638 0.03266 No gap Forces in eV/Ang: 0 O 0.00000 -0.00072 -0.33436 1 O 0.00002 -0.00181 0.43213 2 O -0.46693 -0.00157 -0.66851 3 O 0.46693 -0.00157 -0.66849 4 O -0.00009 -0.00314 0.02520 5 O 0.00007 0.07923 0.32953 6 O -0.02282 0.02513 -0.05667 7 O 0.02274 0.02499 -0.05690 8 O 0.00118 -0.00051 0.01836 9 O -0.00028 -0.00913 0.01187 10 O 0.00225 -0.02924 -0.02632 11 O -0.00173 -0.03018 -0.02731 12 O 0.00084 0.01256 -0.03144 13 O 0.01109 -0.03016 0.01828 14 O -0.00003 0.02722 -0.32334 15 O 0.00009 0.00017 0.42784 16 O -0.47598 -0.00139 -0.66725 17 O 0.47601 -0.00139 -0.66723 18 O 0.00019 0.00973 0.00717 19 O 0.00004 0.02104 0.12988 20 O -0.06378 0.01264 -0.06246 21 O 0.06365 0.01268 -0.06273 22 O -0.00068 0.08003 0.05437 23 O -0.00030 0.00721 0.00417 24 O 0.01140 0.00443 0.01790 25 O -0.01176 0.00484 0.01804 26 O 0.00139 -0.01723 0.01843 27 O -0.00150 0.01051 -0.01095 28 O -0.00073 0.01014 -0.01109 29 O -0.00000 -0.01448 -0.33712 30 O 0.00008 -0.00227 0.40430 31 O -0.46522 0.00417 -0.66827 32 O 0.46521 0.00416 -0.66826 33 O 0.00017 -0.01368 -0.01179 34 O 0.00016 -0.01355 0.58346 35 O -0.02006 -0.00864 -0.06428 36 O 0.01999 -0.00852 -0.06447 37 O 0.00156 0.02930 -0.00247 38 O -0.00013 -0.01513 -0.04512 39 O -0.00051 0.02325 0.01031 40 O 0.00051 0.02395 0.00955 41 O 0.00585 -0.01078 0.03881 42 O -0.00466 -0.00392 0.04183 43 O 0.00000 -0.00261 1.52093 44 O -0.00000 0.00051 1.51328 45 O 0.00002 -0.00453 1.51108 46 Ru -0.00000 -0.00055 1.63524 47 Ru -0.00003 0.00094 -2.46190 48 Ru -0.00004 0.02363 0.22282 49 Ru 0.00006 -0.01645 -0.44368 50 Ru 0.00025 -0.00474 0.03588 51 Ru -0.00057 -0.03136 0.01417 52 Ru -0.00049 -0.02389 -0.00092 53 Ru 0.00488 -0.02838 0.04226 54 Ru 0.00001 0.00393 1.65244 55 Ru -0.00008 0.00708 -2.44711 56 Ru -0.00031 -0.00705 0.39744 57 Ru 0.00003 0.09701 -0.27000 58 Ru -0.00031 -0.02608 0.03618 59 Ru 0.00024 -0.01223 -0.01661 60 Ru -0.00118 -0.08036 0.00098 61 Ru 0.00002 -0.00473 1.64560 62 Ru -0.00002 -0.00857 -2.45521 63 Ru -0.00027 0.03609 0.41090 64 Ru 0.00002 -0.08996 -0.33626 65 Ru -0.00053 0.01426 -0.01865 66 Ru -0.00065 0.00079 0.01120 67 O -0.00323 -0.01616 0.01575 68 Ni -0.00318 -0.04106 0.01788 69 Ni 0.00097 -0.00745 -0.00286 70 O -0.00466 -0.04514 0.02994 71 Ni -0.00050 0.01461 0.02935 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197641 0.008256 20.155428 ( 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 -0.001308 0.088713 23.296562 ( 0.0000, 0.0000, 0.0000) 9 O 3.197484 0.006499 22.709114 ( 0.0000, 0.0000, 0.0000) 10 O 1.252081 1.579990 21.390162 ( 0.0000, 0.0000, 0.0000) 11 O 5.142929 1.580123 21.389992 ( 0.0000, 0.0000, 0.0000) 12 O -0.000275 -0.014207 25.880486 ( 0.0000, 0.0000, 0.0000) 13 O 4.396958 1.463090 24.764965 ( 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 3.197507 3.127560 20.169388 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000563 3.072283 23.356920 ( 0.0000, 0.0000, 0.0000) 23 O 3.197599 3.116031 22.632294 ( 0.0000, 0.0000, 0.0000) 24 O 1.232519 4.683803 21.422788 ( 0.0000, 0.0000, 0.0000) 25 O 5.162358 4.683640 21.422287 ( 0.0000, 0.0000, 0.0000) 26 O -0.000634 2.997703 25.755547 ( 0.0000, 0.0000, 0.0000) 27 O 4.484572 4.686290 24.840336 ( 0.0000, 0.0000, 0.0000) 28 O 1.910216 4.686635 24.840221 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197518 6.228952 20.168588 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001594 6.177764 23.444839 ( 0.0000, 0.0000, 0.0000) 38 O 3.197759 6.243056 22.607236 ( 0.0000, 0.0000, 0.0000) 39 O 1.243123 7.787270 21.423355 ( 0.0000, 0.0000, 0.0000) 40 O 5.151850 7.787235 21.423084 ( 0.0000, 0.0000, 0.0000) 41 O 4.434174 7.760345 24.769335 ( 0.0000, 0.0000, 0.0000) 42 O 1.960277 7.760022 24.767663 ( 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 -0.000245 0.023670 21.407899 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197549 1.537717 21.464969 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196888 -0.060973 25.113816 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001037 1.410132 24.739376 ( 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 -0.000168 3.132414 21.396712 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197492 4.674783 21.437721 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000311 4.564328 24.611606 ( 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 -0.000325 6.244245 21.457497 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197543 7.823268 21.462316 ( 0.0000, 0.0000, 0.0000) 67 O 3.197411 -0.040225 26.789657 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197766 6.212921 24.555017 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197025 3.124915 24.596421 ( 0.0000, 0.0000, 2.8000) 70 O 1.996599 1.464015 24.763615 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000599 7.825713 24.600584 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:39:10 -3.09 +inf -508.493221 3 1 +6.3235 iter: 2 11:40:14 -2.99 -2.85 -511.165578 3 1 +4.4282 iter: 3 11:41:17 -2.91 -1.91 -508.388581 3 1 +5.5842 iter: 4 11:42:21 -3.61 -3.11 -508.452727 3 1 +5.9953 iter: 5 11:43:24 -3.90 -3.51 -508.461026 3 1 +6.1426 iter: 6 11:44:27 -4.29 -3.72 -508.465321 2 1 +6.1879 iter: 7 11:45:30 -4.83 -3.92 -508.465888 3 1 +6.1949 iter: 8 11:46:33 -5.31 -3.97 -508.465932 2 1 +6.2030 iter: 9 11:47:36 -5.73 -4.06 -508.466283 2 1 +6.2084 iter: 10 11:48:39 -5.93 -4.17 -508.466273 2 1 +6.2004 iter: 11 11:49:42 -6.08 -4.16 -508.465401 2 1 +6.2144 iter: 12 11:50:45 -6.24 -3.79 -508.466384 2 1 +6.2075 iter: 13 11:51:48 -6.69 -4.40 -508.466164 2 1 +6.2040 iter: 14 11:52:51 -6.77 -4.45 -508.466047 2 1 +6.2065 iter: 15 11:53:54 -7.17 -4.47 -508.466165 2 1 +6.2055 iter: 16 11:54:58 -7.73 -4.68 -508.466197 2 1 +6.2048 Converged after 16 iterations. Dipole moment: (-56.243067, -49.129924, -0.138079) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.206144) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003575) 1 O ( 0.000000, 0.000000, 0.025772) 2 O ( 0.000000, 0.000000, -0.011918) 3 O ( 0.000000, 0.000000, -0.011918) 4 O ( 0.000000, 0.000000, -0.017798) 5 O ( 0.000000, 0.000000, 0.000651) 6 O ( 0.000000, 0.000000, -0.001036) 7 O ( 0.000000, 0.000000, -0.001038) 8 O ( 0.000000, 0.000000, 0.084919) 9 O ( 0.000000, 0.000000, -0.011210) 10 O ( 0.000000, 0.000000, -0.000879) 11 O ( 0.000000, 0.000000, -0.000860) 12 O ( 0.000000, 0.000000, 0.251897) 13 O ( 0.000000, 0.000000, 0.056268) 14 O ( 0.000000, 0.000000, -0.003072) 15 O ( 0.000000, 0.000000, 0.024311) 16 O ( 0.000000, 0.000000, -0.012850) 17 O ( 0.000000, 0.000000, -0.012852) 18 O ( 0.000000, 0.000000, -0.008181) 19 O ( 0.000000, 0.000000, 0.002391) 20 O ( 0.000000, 0.000000, -0.001115) 21 O ( 0.000000, 0.000000, -0.001114) 22 O ( 0.000000, 0.000000, -0.000298) 23 O ( 0.000000, 0.000000, 0.073337) 24 O ( 0.000000, 0.000000, 0.000216) 25 O ( 0.000000, 0.000000, 0.000235) 26 O ( 0.000000, 0.000000, 0.101158) 27 O ( 0.000000, 0.000000, 0.021700) 28 O ( 0.000000, 0.000000, 0.021649) 29 O ( 0.000000, 0.000000, -0.005338) 30 O ( 0.000000, 0.000000, 0.023651) 31 O ( 0.000000, 0.000000, -0.012879) 32 O ( 0.000000, 0.000000, -0.012881) 33 O ( 0.000000, 0.000000, -0.007096) 34 O ( 0.000000, 0.000000, -0.000403) 35 O ( 0.000000, 0.000000, -0.000852) 36 O ( 0.000000, 0.000000, -0.000851) 37 O ( 0.000000, 0.000000, 0.017120) 38 O ( 0.000000, 0.000000, 0.054775) 39 O ( 0.000000, 0.000000, 0.002588) 40 O ( 0.000000, 0.000000, 0.002598) 41 O ( 0.000000, 0.000000, 0.054779) 42 O ( 0.000000, 0.000000, 0.054597) 43 O ( 0.000000, 0.000000, 0.138541) 44 O ( 0.000000, 0.000000, 0.139961) 45 O ( 0.000000, 0.000000, 0.140650) 46 Ru ( 0.000000, 0.000000, -0.188038) 47 Ru ( 0.000000, 0.000000, 0.576472) 48 Ru ( 0.000000, 0.000000, -0.091344) 49 Ru ( 0.000000, 0.000000, 0.055968) 50 Ru ( 0.000000, 0.000000, -0.182044) 51 Ru ( 0.000000, 0.000000, 0.020706) 52 Ru ( 0.000000, 0.000000, 0.006160) 53 Ru ( 0.000000, 0.000000, 0.985793) 54 Ru ( 0.000000, 0.000000, -0.175136) 55 Ru ( 0.000000, 0.000000, 0.583570) 56 Ru ( 0.000000, 0.000000, -0.077659) 57 Ru ( 0.000000, 0.000000, -0.009995) 58 Ru ( 0.000000, 0.000000, 0.037411) 59 Ru ( 0.000000, 0.000000, -0.089275) 60 Ru ( 0.000000, 0.000000, -0.422733) 61 Ru ( 0.000000, 0.000000, -0.205486) 62 Ru ( 0.000000, 0.000000, 0.575006) 63 Ru ( 0.000000, 0.000000, -0.081616) 64 Ru ( 0.000000, 0.000000, 0.061671) 65 Ru ( 0.000000, 0.000000, 0.091608) 66 Ru ( 0.000000, 0.000000, -0.126060) 67 O ( 0.000000, 0.000000, -0.020432) 68 Ni ( 0.000000, 0.000000, 1.058941) 69 Ni ( 0.000000, 0.000000, 1.237718) 70 O ( 0.000000, 0.000000, 0.056368) 71 Ni ( 0.000000, 0.000000, 0.825084) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.074524 Potential: -537.265241 External: +0.000000 XC: -381.732251 Entropy (-ST): -1.576901 Local: +23.245222 -------------------------- Free energy: -509.254647 Extrapolated: -508.466197 Dipole-layer corrected work functions: 5.647965, 6.066885 eV Spin contamination: 2.108800 electrons Fermi level: -5.85742 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.10527 0.30754 -5.78688 0.11020 0 335 -6.03427 0.28475 -5.72768 0.07153 0 336 -5.96491 0.24850 -5.70998 0.06209 0 337 -5.93796 0.23038 -5.70489 0.05956 1 334 -6.02534 0.28093 -5.75664 0.08913 1 335 -5.99700 0.26717 -5.72417 0.06958 1 336 -5.97041 0.25194 -5.70446 0.05935 1 337 -5.94075 0.23235 -5.63655 0.03299 No gap Forces in eV/Ang: 0 O 0.00000 -0.00077 -0.33605 1 O 0.00001 -0.00222 0.43068 2 O -0.46719 -0.00158 -0.66836 3 O 0.46719 -0.00158 -0.66834 4 O -0.00029 -0.00734 0.00302 5 O 0.00009 0.07757 0.33444 6 O -0.02440 0.02601 -0.05485 7 O 0.02432 0.02586 -0.05508 8 O 0.00087 -0.00599 -0.00753 9 O 0.00022 -0.00336 0.02786 10 O -0.01540 -0.01223 -0.01017 11 O 0.01549 -0.01349 -0.01089 12 O 0.00033 0.01014 -0.02372 13 O 0.02504 0.01223 -0.01306 14 O -0.00003 0.02611 -0.32481 15 O 0.00010 -0.00045 0.42779 16 O -0.47595 -0.00132 -0.66720 17 O 0.47598 -0.00131 -0.66717 18 O 0.00012 -0.00189 0.00163 19 O 0.00007 0.02376 0.14193 20 O -0.06290 0.01387 -0.06327 21 O 0.06278 0.01389 -0.06356 22 O 0.00025 0.05600 0.07937 23 O -0.00057 -0.00067 0.02172 24 O 0.01562 0.01304 0.01273 25 O -0.01582 0.01346 0.01299 26 O 0.00147 -0.01079 -0.00445 27 O 0.00220 0.00396 -0.02905 28 O -0.00493 0.00347 -0.02985 29 O -0.00001 -0.01334 -0.33890 30 O 0.00009 -0.00189 0.40365 31 O -0.46542 0.00403 -0.66810 32 O 0.46542 0.00402 -0.66808 33 O 0.00017 -0.01344 -0.01594 34 O 0.00010 -0.01652 0.58939 35 O -0.02060 -0.00781 -0.06314 36 O 0.02053 -0.00765 -0.06334 37 O 0.00287 0.01811 0.01174 38 O -0.00069 -0.03582 -0.03965 39 O -0.00268 0.01849 0.01000 40 O 0.00272 0.01950 0.00948 41 O 0.00407 -0.01412 0.03567 42 O -0.00291 -0.00897 0.03900 43 O 0.00000 -0.00295 1.52109 44 O -0.00000 0.00031 1.51368 45 O 0.00002 -0.00472 1.51132 46 Ru -0.00000 -0.00076 1.63700 47 Ru -0.00003 0.00023 -2.46341 48 Ru -0.00001 0.02622 0.22786 49 Ru 0.00007 -0.01606 -0.44013 50 Ru -0.00011 0.00900 0.01663 51 Ru -0.00026 -0.02135 0.00672 52 Ru -0.00003 -0.04939 -0.02536 53 Ru 0.00480 -0.00365 0.07385 54 Ru 0.00001 0.00381 1.65360 55 Ru -0.00009 0.00759 -2.44856 56 Ru -0.00032 -0.00240 0.40470 57 Ru 0.00005 0.09582 -0.26782 58 Ru -0.00029 -0.05033 -0.00004 59 Ru -0.00011 -0.01804 -0.01038 60 Ru -0.00189 -0.08230 -0.00037 61 Ru 0.00001 -0.00435 1.64703 62 Ru -0.00002 -0.00825 -2.45662 63 Ru -0.00030 0.03532 0.41239 64 Ru 0.00004 -0.08933 -0.33538 65 Ru -0.00018 0.02195 -0.02260 66 Ru -0.00064 -0.00951 0.02086 67 O -0.00498 -0.01537 0.02557 68 Ni -0.00342 -0.02642 0.00222 69 Ni 0.00136 -0.00746 -0.00709 70 O -0.02245 -0.00517 -0.00500 71 Ni 0.00003 -0.00374 0.02271 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197640 0.007615 20.156022 ( 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 -0.001269 0.088997 23.297749 ( 0.0000, 0.0000, 0.0000) 9 O 3.197495 0.005608 22.710857 ( 0.0000, 0.0000, 0.0000) 10 O 1.252167 1.578842 21.389693 ( 0.0000, 0.0000, 0.0000) 11 O 5.142857 1.578947 21.389481 ( 0.0000, 0.0000, 0.0000) 12 O -0.000260 -0.013344 25.879514 ( 0.0000, 0.0000, 0.0000) 13 O 4.397547 1.464278 24.764185 ( 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 3.197518 3.126733 20.169385 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000563 3.074732 23.358279 ( 0.0000, 0.0000, 0.0000) 23 O 3.197594 3.115917 22.631772 ( 0.0000, 0.0000, 0.0000) 24 O 1.232734 4.683651 21.423101 ( 0.0000, 0.0000, 0.0000) 25 O 5.162158 4.683503 21.422614 ( 0.0000, 0.0000, 0.0000) 26 O -0.000575 2.997839 25.757004 ( 0.0000, 0.0000, 0.0000) 27 O 4.484454 4.687158 24.838796 ( 0.0000, 0.0000, 0.0000) 28 O 1.910253 4.687470 24.838673 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197529 6.228216 20.168067 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001491 6.179079 23.444221 ( 0.0000, 0.0000, 0.0000) 38 O 3.197745 6.241667 22.605340 ( 0.0000, 0.0000, 0.0000) 39 O 1.243114 7.787813 21.423904 ( 0.0000, 0.0000, 0.0000) 40 O 5.151864 7.787799 21.423607 ( 0.0000, 0.0000, 0.0000) 41 O 4.434437 7.759982 24.769717 ( 0.0000, 0.0000, 0.0000) 42 O 1.960013 7.759816 24.768172 ( 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 -0.000240 0.023414 21.409351 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197538 1.536337 21.465363 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196870 -0.060925 25.110601 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000891 1.411029 24.739826 ( 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 -0.000170 3.131991 21.397964 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197503 4.673834 21.436624 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000347 4.563602 24.611509 ( 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 -0.000321 6.244564 21.457124 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197530 7.822455 21.462276 ( 0.0000, 0.0000, 0.0000) 67 O 3.196854 -0.039742 26.786888 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197642 6.212120 24.554498 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197065 3.125608 24.595425 ( 0.0000, 0.0000, 2.8000) 70 O 1.996139 1.464804 24.762980 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000620 7.826808 24.600976 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:57:14 -3.59 +inf -508.481179 3 1 +6.1510 iter: 2 11:58:17 -3.52 -3.15 -509.163909 3 1 +6.1996 iter: 3 11:59:20 -3.49 -2.17 -508.453687 3 1 +6.2130 iter: 4 12:00:24 -4.05 -3.65 -508.471155 3 1 +6.1919 iter: 5 12:01:27 -4.45 -3.44 -508.468087 3 1 +6.1887 iter: 6 12:02:30 -5.01 -3.73 -508.466445 2 1 +6.2087 iter: 7 12:03:33 -5.66 -4.00 -508.466263 2 1 +6.2176 iter: 8 12:04:36 -6.01 -3.90 -508.466921 2 1 +6.2090 iter: 9 12:05:39 -6.32 -4.20 -508.466941 2 1 +6.2092 iter: 10 12:06:42 -6.63 -4.31 -508.466441 2 1 +6.2104 iter: 11 12:07:45 -6.62 -4.26 -508.466894 2 1 +6.2104 iter: 12 12:08:48 -6.78 -4.49 -508.467044 2 1 +6.2092 iter: 13 12:09:51 -7.01 -4.45 -508.466825 2 1 +6.2127 iter: 14 12:10:54 -7.46 -4.62 -508.466945 2 1 +6.2104 Converged after 14 iterations. Dipole moment: (-56.258942, -49.122966, -0.139330) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.211064) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003528) 1 O ( 0.000000, 0.000000, 0.025656) 2 O ( 0.000000, 0.000000, -0.012008) 3 O ( 0.000000, 0.000000, -0.012008) 4 O ( 0.000000, 0.000000, -0.017781) 5 O ( 0.000000, 0.000000, 0.000638) 6 O ( 0.000000, 0.000000, -0.001046) 7 O ( 0.000000, 0.000000, -0.001048) 8 O ( 0.000000, 0.000000, 0.085088) 9 O ( 0.000000, 0.000000, -0.011112) 10 O ( 0.000000, 0.000000, -0.000946) 11 O ( 0.000000, 0.000000, -0.000926) 12 O ( 0.000000, 0.000000, 0.251960) 13 O ( 0.000000, 0.000000, 0.056343) 14 O ( 0.000000, 0.000000, -0.003013) 15 O ( 0.000000, 0.000000, 0.024215) 16 O ( 0.000000, 0.000000, -0.012958) 17 O ( 0.000000, 0.000000, -0.012959) 18 O ( 0.000000, 0.000000, -0.008109) 19 O ( 0.000000, 0.000000, 0.002413) 20 O ( 0.000000, 0.000000, -0.001111) 21 O ( 0.000000, 0.000000, -0.001111) 22 O ( 0.000000, 0.000000, -0.000378) 23 O ( 0.000000, 0.000000, 0.073680) 24 O ( 0.000000, 0.000000, 0.000194) 25 O ( 0.000000, 0.000000, 0.000211) 26 O ( 0.000000, 0.000000, 0.101590) 27 O ( 0.000000, 0.000000, 0.021779) 28 O ( 0.000000, 0.000000, 0.021718) 29 O ( 0.000000, 0.000000, -0.005303) 30 O ( 0.000000, 0.000000, 0.023579) 31 O ( 0.000000, 0.000000, -0.012976) 32 O ( 0.000000, 0.000000, -0.012977) 33 O ( 0.000000, 0.000000, -0.007048) 34 O ( 0.000000, 0.000000, -0.000381) 35 O ( 0.000000, 0.000000, -0.000861) 36 O ( 0.000000, 0.000000, -0.000861) 37 O ( 0.000000, 0.000000, 0.017377) 38 O ( 0.000000, 0.000000, 0.054870) 39 O ( 0.000000, 0.000000, 0.002533) 40 O ( 0.000000, 0.000000, 0.002543) 41 O ( 0.000000, 0.000000, 0.054731) 42 O ( 0.000000, 0.000000, 0.054551) 43 O ( 0.000000, 0.000000, 0.139320) 44 O ( 0.000000, 0.000000, 0.140709) 45 O ( 0.000000, 0.000000, 0.141387) 46 Ru ( 0.000000, 0.000000, -0.189012) 47 Ru ( 0.000000, 0.000000, 0.578757) 48 Ru ( 0.000000, 0.000000, -0.091780) 49 Ru ( 0.000000, 0.000000, 0.056064) 50 Ru ( 0.000000, 0.000000, -0.182888) 51 Ru ( 0.000000, 0.000000, 0.021629) 52 Ru ( 0.000000, 0.000000, 0.005970) 53 Ru ( 0.000000, 0.000000, 0.985197) 54 Ru ( 0.000000, 0.000000, -0.176297) 55 Ru ( 0.000000, 0.000000, 0.585779) 56 Ru ( 0.000000, 0.000000, -0.077907) 57 Ru ( 0.000000, 0.000000, -0.009798) 58 Ru ( 0.000000, 0.000000, 0.037450) 59 Ru ( 0.000000, 0.000000, -0.089483) 60 Ru ( 0.000000, 0.000000, -0.423280) 61 Ru ( 0.000000, 0.000000, -0.207283) 62 Ru ( 0.000000, 0.000000, 0.577438) 63 Ru ( 0.000000, 0.000000, -0.081743) 64 Ru ( 0.000000, 0.000000, 0.061871) 65 Ru ( 0.000000, 0.000000, 0.092010) 66 Ru ( 0.000000, 0.000000, -0.125566) 67 O ( 0.000000, 0.000000, -0.020596) 68 Ni ( 0.000000, 0.000000, 1.058230) 69 Ni ( 0.000000, 0.000000, 1.238717) 70 O ( 0.000000, 0.000000, 0.056416) 71 Ni ( 0.000000, 0.000000, 0.823520) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.188680 Potential: -537.343180 External: +0.000000 XC: -381.766101 Entropy (-ST): -1.576639 Local: +23.241976 -------------------------- Free energy: -509.255265 Extrapolated: -508.466945 Dipole-layer corrected work functions: 5.647163, 6.069878 eV Spin contamination: 2.113559 electrons Fermi level: -5.85852 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.10604 0.30746 -5.78754 0.10988 0 335 -6.03584 0.28495 -5.72895 0.07163 0 336 -5.96545 0.24816 -5.71104 0.06207 0 337 -5.93899 0.23033 -5.70593 0.05953 1 334 -6.02643 0.28093 -5.75763 0.08906 1 335 -5.99806 0.26715 -5.72523 0.06956 1 336 -5.97228 0.25242 -5.70527 0.05921 1 337 -5.94175 0.23228 -5.63764 0.03299 No gap Forces in eV/Ang: 0 O -0.00000 -0.00023 -0.33562 1 O 0.00000 -0.00223 0.43188 2 O -0.46694 -0.00172 -0.66767 3 O 0.46694 -0.00172 -0.66765 4 O -0.00037 -0.01131 -0.00363 5 O 0.00020 0.07519 0.34268 6 O -0.02386 0.02518 -0.05436 7 O 0.02377 0.02505 -0.05456 8 O 0.00029 0.00050 -0.01536 9 O 0.00040 -0.00864 0.01369 10 O -0.01383 0.00039 0.00909 11 O 0.01355 -0.00052 0.00884 12 O -0.00087 -0.00024 0.00202 13 O 0.01367 0.00469 -0.01223 14 O -0.00003 0.02547 -0.32380 15 O 0.00009 0.00004 0.42719 16 O -0.47564 -0.00120 -0.66650 17 O 0.47567 -0.00120 -0.66648 18 O 0.00006 -0.00568 -0.00006 19 O 0.00011 0.02238 0.15114 20 O -0.06273 0.01282 -0.06268 21 O 0.06260 0.01285 -0.06295 22 O 0.00129 0.00964 0.04825 23 O -0.00068 -0.01342 0.01465 24 O 0.00550 0.01072 0.00803 25 O -0.00577 0.01109 0.00850 26 O 0.00140 -0.00105 -0.00637 27 O 0.00759 -0.00107 -0.01470 28 O -0.00934 -0.00171 -0.01498 29 O -0.00000 -0.01383 -0.33768 30 O 0.00008 -0.00197 0.40322 31 O -0.46509 0.00404 -0.66744 32 O 0.46509 0.00403 -0.66743 33 O 0.00007 -0.01083 -0.01230 34 O 0.00010 -0.01554 0.58968 35 O -0.02030 -0.00792 -0.06226 36 O 0.02023 -0.00779 -0.06243 37 O 0.00316 0.00870 0.01246 38 O -0.00060 -0.02153 -0.01476 39 O 0.00040 0.00997 0.00599 40 O -0.00045 0.01053 0.00596 41 O 0.00116 -0.01805 0.03099 42 O -0.00071 -0.01377 0.03246 43 O 0.00001 -0.00273 1.52275 44 O 0.00000 0.00002 1.51524 45 O 0.00002 -0.00426 1.51302 46 Ru -0.00000 -0.00082 1.63726 47 Ru -0.00003 0.00066 -2.46073 48 Ru 0.00002 0.02479 0.23359 49 Ru 0.00007 -0.01624 -0.43237 50 Ru -0.00013 0.01043 -0.00988 51 Ru 0.00002 -0.01847 0.00653 52 Ru 0.00362 -0.03086 0.01311 53 Ru 0.00141 0.00382 0.06586 54 Ru 0.00001 0.00366 1.65383 55 Ru -0.00008 0.00778 -2.44560 56 Ru -0.00029 -0.00482 0.40371 57 Ru 0.00009 0.09381 -0.26284 58 Ru -0.00036 -0.03636 -0.02146 59 Ru -0.00017 -0.01947 -0.00998 60 Ru -0.00212 -0.01963 0.02776 61 Ru 0.00001 -0.00421 1.64705 62 Ru -0.00003 -0.00886 -2.45411 63 Ru -0.00029 0.03589 0.40641 64 Ru 0.00006 -0.08688 -0.33054 65 Ru -0.00015 0.01105 -0.00797 66 Ru -0.00029 0.00968 0.02518 67 O -0.00220 -0.01359 0.02379 68 Ni -0.00196 -0.00305 0.00028 69 Ni 0.00096 -0.01521 0.00533 70 O -0.01084 -0.00486 -0.00647 71 Ni -0.00013 -0.01869 0.02051 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197632 0.007557 20.156231 ( 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 -0.001236 0.088742 23.297983 ( 0.0000, 0.0000, 0.0000) 9 O 3.197483 0.005540 22.711015 ( 0.0000, 0.0000, 0.0000) 10 O 1.251968 1.578336 21.389636 ( 0.0000, 0.0000, 0.0000) 11 O 5.143055 1.578410 21.389406 ( 0.0000, 0.0000, 0.0000) 12 O -0.000239 -0.013700 25.879384 ( 0.0000, 0.0000, 0.0000) 13 O 4.397958 1.463164 24.765232 ( 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 3.197519 3.127309 20.169614 ( 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 -0.000557 3.075328 23.359722 ( 0.0000, 0.0000, 0.0000) 23 O 3.197568 3.115869 22.632365 ( 0.0000, 0.0000, 0.0000) 24 O 1.232941 4.683840 21.423802 ( 0.0000, 0.0000, 0.0000) 25 O 5.161926 4.683703 21.423318 ( 0.0000, 0.0000, 0.0000) 26 O -0.000533 2.997406 25.757126 ( 0.0000, 0.0000, 0.0000) 27 O 4.484607 4.686906 24.838937 ( 0.0000, 0.0000, 0.0000) 28 O 1.910027 4.687215 24.838816 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197528 6.228043 20.167794 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001425 6.179468 23.444966 ( 0.0000, 0.0000, 0.0000) 38 O 3.197730 6.241565 22.604856 ( 0.0000, 0.0000, 0.0000) 39 O 1.243057 7.788195 21.424167 ( 0.0000, 0.0000, 0.0000) 40 O 5.151912 7.788205 21.423858 ( 0.0000, 0.0000, 0.0000) 41 O 4.434399 7.759019 24.771534 ( 0.0000, 0.0000, 0.0000) 42 O 1.960097 7.759097 24.770104 ( 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 -0.000239 0.023430 21.409826 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197533 1.536102 21.465560 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196973 -0.062611 25.112683 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000796 1.410322 24.741131 ( 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 -0.000184 3.131209 21.398339 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197496 4.673702 21.436537 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000400 4.562305 24.612252 ( 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 -0.000337 6.244781 21.457013 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197514 7.822839 21.462777 ( 0.0000, 0.0000, 0.0000) 67 O 3.196987 -0.040597 26.789104 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197566 6.210902 24.555076 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197092 3.124456 24.595622 ( 0.0000, 0.0000, 2.8000) 70 O 1.995864 1.463270 24.764322 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000635 7.826226 24.602240 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:13:10 -3.64 +inf -508.680088 3 1 +6.3468 iter: 2 12:14:14 -2.19 -2.42 -529.595873 4 1 +5.0116 iter: 3 12:15:17 -2.22 -1.47 -508.308665 4 1 +4.8677 iter: 4 12:16:20 -2.85 -2.57 -508.440339 3 1 +5.7295 iter: 5 12:17:23 -3.30 -3.13 -508.459536 3 1 +6.0141 iter: 6 12:18:26 -3.68 -3.44 -508.464157 2 1 +6.1352 iter: 7 12:19:29 -4.14 -3.84 -508.465521 3 1 +6.1763 iter: 8 12:20:32 -4.71 -4.01 -508.468935 2 1 +6.1793 iter: 9 12:21:35 -5.22 -3.65 -508.467036 2 1 +6.1964 iter: 10 12:22:38 -5.59 -4.12 -508.466549 2 1 +6.2022 iter: 11 12:23:41 -6.04 -4.19 -508.466990 2 1 +6.2043 iter: 12 12:24:44 -6.45 -4.27 -508.467198 2 1 +6.2046 iter: 13 12:25:47 -6.58 -4.26 -508.466520 2 1 +6.2083 iter: 14 12:26:51 -6.80 -4.52 -508.466737 2 1 +6.2097 iter: 15 12:27:54 -7.19 -4.77 -508.466935 2 1 +6.2102 iter: 16 12:28:57 -7.68 -4.67 -508.466740 2 1 +6.2109 Converged after 16 iterations. Dipole moment: (-56.268842, -48.896327, -0.137971) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.205357) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003490) 1 O ( 0.000000, 0.000000, 0.025709) 2 O ( 0.000000, 0.000000, -0.011785) 3 O ( 0.000000, 0.000000, -0.011785) 4 O ( 0.000000, 0.000000, -0.017810) 5 O ( 0.000000, 0.000000, 0.000747) 6 O ( 0.000000, 0.000000, -0.001043) 7 O ( 0.000000, 0.000000, -0.001045) 8 O ( 0.000000, 0.000000, 0.084642) 9 O ( 0.000000, 0.000000, -0.011142) 10 O ( 0.000000, 0.000000, -0.000907) 11 O ( 0.000000, 0.000000, -0.000887) 12 O ( 0.000000, 0.000000, 0.250776) 13 O ( 0.000000, 0.000000, 0.056382) 14 O ( 0.000000, 0.000000, -0.002977) 15 O ( 0.000000, 0.000000, 0.024260) 16 O ( 0.000000, 0.000000, -0.012736) 17 O ( 0.000000, 0.000000, -0.012737) 18 O ( 0.000000, 0.000000, -0.008097) 19 O ( 0.000000, 0.000000, 0.002357) 20 O ( 0.000000, 0.000000, -0.001105) 21 O ( 0.000000, 0.000000, -0.001105) 22 O ( 0.000000, 0.000000, -0.000358) 23 O ( 0.000000, 0.000000, 0.073542) 24 O ( 0.000000, 0.000000, 0.000216) 25 O ( 0.000000, 0.000000, 0.000232) 26 O ( 0.000000, 0.000000, 0.100562) 27 O ( 0.000000, 0.000000, 0.022190) 28 O ( 0.000000, 0.000000, 0.022122) 29 O ( 0.000000, 0.000000, -0.005285) 30 O ( 0.000000, 0.000000, 0.023642) 31 O ( 0.000000, 0.000000, -0.012742) 32 O ( 0.000000, 0.000000, -0.012742) 33 O ( 0.000000, 0.000000, -0.006961) 34 O ( 0.000000, 0.000000, -0.000443) 35 O ( 0.000000, 0.000000, -0.000849) 36 O ( 0.000000, 0.000000, -0.000849) 37 O ( 0.000000, 0.000000, 0.017560) 38 O ( 0.000000, 0.000000, 0.054434) 39 O ( 0.000000, 0.000000, 0.002530) 40 O ( 0.000000, 0.000000, 0.002540) 41 O ( 0.000000, 0.000000, 0.054468) 42 O ( 0.000000, 0.000000, 0.054298) 43 O ( 0.000000, 0.000000, 0.137851) 44 O ( 0.000000, 0.000000, 0.139218) 45 O ( 0.000000, 0.000000, 0.139865) 46 Ru ( 0.000000, 0.000000, -0.186093) 47 Ru ( 0.000000, 0.000000, 0.574033) 48 Ru ( 0.000000, 0.000000, -0.090864) 49 Ru ( 0.000000, 0.000000, 0.055461) 50 Ru ( 0.000000, 0.000000, -0.182975) 51 Ru ( 0.000000, 0.000000, 0.021687) 52 Ru ( 0.000000, 0.000000, 0.006236) 53 Ru ( 0.000000, 0.000000, 0.982361) 54 Ru ( 0.000000, 0.000000, -0.173838) 55 Ru ( 0.000000, 0.000000, 0.581116) 56 Ru ( 0.000000, 0.000000, -0.077038) 57 Ru ( 0.000000, 0.000000, -0.010127) 58 Ru ( 0.000000, 0.000000, 0.038524) 59 Ru ( 0.000000, 0.000000, -0.090305) 60 Ru ( 0.000000, 0.000000, -0.420994) 61 Ru ( 0.000000, 0.000000, -0.204665) 62 Ru ( 0.000000, 0.000000, 0.572771) 63 Ru ( 0.000000, 0.000000, -0.080806) 64 Ru ( 0.000000, 0.000000, 0.061519) 65 Ru ( 0.000000, 0.000000, 0.092256) 66 Ru ( 0.000000, 0.000000, -0.126129) 67 O ( 0.000000, 0.000000, -0.020258) 68 Ni ( 0.000000, 0.000000, 1.059086) 69 Ni ( 0.000000, 0.000000, 1.239977) 70 O ( 0.000000, 0.000000, 0.056410) 71 Ni ( 0.000000, 0.000000, 0.821819) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.198576 Potential: -537.369224 External: +0.000000 XC: -381.749638 Entropy (-ST): -1.578112 Local: +23.242602 -------------------------- Free energy: -509.255796 Extrapolated: -508.466740 Dipole-layer corrected work functions: 5.647458, 6.066051 eV Spin contamination: 2.099734 electrons Fermi level: -5.85675 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.10390 0.30737 -5.78602 0.11006 0 335 -6.03403 0.28494 -5.72746 0.07178 0 336 -5.96394 0.24831 -5.70923 0.06205 0 337 -5.93690 0.23009 -5.70540 0.06014 1 334 -6.02483 0.28100 -5.75591 0.08910 1 335 -5.99665 0.26734 -5.72381 0.06975 1 336 -5.97116 0.25281 -5.70489 0.05989 1 337 -5.94016 0.23240 -5.63621 0.03309 No gap Forces in eV/Ang: 0 O -0.00001 -0.00045 -0.33651 1 O 0.00000 -0.00214 0.43125 2 O -0.46765 -0.00172 -0.66619 3 O 0.46765 -0.00172 -0.66617 4 O -0.00034 -0.00816 -0.00858 5 O 0.00021 0.07475 0.34252 6 O -0.02474 0.02562 -0.05381 7 O 0.02465 0.02551 -0.05404 8 O 0.00033 -0.00261 -0.00548 9 O 0.00053 -0.01018 0.01569 10 O -0.00693 0.00723 0.01011 11 O 0.00634 0.00670 0.01006 12 O -0.00098 -0.01899 0.01988 13 O 0.00759 -0.00041 -0.00588 14 O -0.00003 0.02548 -0.32447 15 O 0.00008 0.00014 0.42573 16 O -0.47630 -0.00124 -0.66496 17 O 0.47633 -0.00123 -0.66493 18 O 0.00005 -0.01278 -0.00182 19 O 0.00007 0.02112 0.15148 20 O -0.06321 0.01267 -0.06406 21 O 0.06308 0.01268 -0.06435 22 O 0.00148 -0.00707 0.02660 23 O -0.00076 -0.01330 0.00928 24 O -0.00336 0.00537 0.00540 25 O 0.00288 0.00565 0.00593 26 O 0.00141 -0.00377 0.00862 27 O 0.00225 -0.00810 -0.01592 28 O -0.00363 -0.00842 -0.01590 29 O -0.00000 -0.01421 -0.33887 30 O 0.00008 -0.00175 0.40153 31 O -0.46582 0.00403 -0.66589 32 O 0.46582 0.00402 -0.66588 33 O 0.00006 -0.00747 -0.00604 34 O 0.00000 -0.01566 0.58918 35 O -0.02095 -0.00792 -0.06321 36 O 0.02088 -0.00780 -0.06341 37 O 0.00338 -0.00374 0.01046 38 O -0.00075 -0.01811 -0.00340 39 O 0.00044 0.00387 0.00457 40 O -0.00066 0.00419 0.00477 41 O -0.00004 -0.02282 0.03469 42 O 0.00112 -0.01871 0.03653 43 O 0.00001 -0.00257 1.52245 44 O 0.00000 -0.00012 1.51485 45 O 0.00002 -0.00433 1.51270 46 Ru 0.00000 -0.00094 1.63999 47 Ru -0.00003 0.00075 -2.46169 48 Ru 0.00003 0.02457 0.23127 49 Ru 0.00007 -0.01631 -0.43501 50 Ru -0.00017 0.00530 -0.01553 51 Ru -0.00003 -0.01017 -0.00285 52 Ru 0.00128 -0.01143 0.00668 53 Ru 0.00081 0.00162 0.02892 54 Ru 0.00001 0.00370 1.65639 55 Ru -0.00008 0.00797 -2.44639 56 Ru -0.00027 -0.00405 0.40258 57 Ru 0.00010 0.09284 -0.26531 58 Ru -0.00028 0.00127 -0.01796 59 Ru -0.00029 -0.01431 -0.00357 60 Ru -0.00157 0.01516 0.00804 61 Ru 0.00001 -0.00415 1.64986 62 Ru -0.00004 -0.00932 -2.45515 63 Ru -0.00027 0.03534 0.40398 64 Ru 0.00007 -0.08514 -0.33411 65 Ru 0.00020 0.00533 0.00672 66 Ru -0.00016 -0.00585 0.00995 67 O -0.00141 -0.01063 0.01543 68 Ni -0.00162 0.00053 -0.00648 69 Ni 0.00081 -0.01175 0.00596 70 O -0.00569 -0.00586 -0.00171 71 Ni 0.00033 -0.01887 0.01365 Writing to Ni-ABD124-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 9.642 9.641 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 343.694 343.694 0.9% | Hamiltonian: 15.051 0.008 0.0% | Atomic: 0.012 0.012 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.014 0.014 0.0% | Communicate: 7.152 7.152 0.0% | Hartree integrate/restrict: 0.164 0.164 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.761 1.317 0.0% | Communicate bwd 0: 0.451 0.451 0.0% | Communicate bwd 1: 0.512 0.512 0.0% | Communicate fwd 0: 0.414 0.414 0.0% | Communicate fwd 1: 0.523 0.523 0.0% | fft: 0.252 0.252 0.0% | fft2: 0.293 0.293 0.0% | XC 3D grid: 3.926 3.926 0.0% | vbar: 0.014 0.014 0.0% | LCAO initialization: 48.692 4.178 0.0% | LCAO eigensolver: 21.728 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.541 6.541 0.0% | Orbital Layouts: 15.094 15.094 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.072 0.072 0.0% | LCAO to grid: 19.225 19.225 0.0% | Set positions (LCAO WFS): 3.561 2.871 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: 0.363 0.363 0.0% | mktci: 0.322 0.322 0.0% | Redistribute: 0.030 0.030 0.0% | SCF-cycle: 37700.705 1841.509 4.7% |-| Davidson: 35234.237 6092.867 15.5% |-----| Apply hamiltonian: 860.160 860.160 2.2% || Subspace diag: 5117.110 0.374 0.0% | calc_h_matrix: 2058.627 1383.273 3.5% || Apply hamiltonian: 675.353 675.353 1.7% || diagonalize: 334.607 334.607 0.9% | rotate_psi: 2723.503 2723.503 6.9% |--| calc. matrices: 14598.747 10399.884 26.5% |----------| Apply hamiltonian: 4198.863 4198.863 10.7% |---| diagonalize: 3121.724 3121.724 8.0% |--| rotate_psi: 5443.630 5443.630 13.9% |-----| Density: 85.620 0.020 0.0% | Atomic density matrices: 17.089 17.089 0.0% | Mix: 4.298 4.298 0.0% | Multipole moments: 0.522 0.522 0.0% | Pseudo density: 63.690 63.674 0.2% | Symmetrize density: 0.017 0.017 0.0% | Hamiltonian: 406.481 0.228 0.0% | Atomic: 0.362 0.357 0.0% | XC Correction: 0.005 0.005 0.0% | Calculate atomic Hamiltonians: 0.352 0.352 0.0% | Communicate: 201.661 201.661 0.5% | Hartree integrate/restrict: 4.252 4.252 0.0% | Poisson: 96.528 33.865 0.1% | Communicate bwd 0: 11.601 11.601 0.0% | Communicate bwd 1: 13.104 13.104 0.0% | Communicate fwd 0: 10.479 10.479 0.0% | Communicate fwd 1: 13.150 13.150 0.0% | fft: 6.674 6.674 0.0% | fft2: 7.654 7.654 0.0% | XC 3D grid: 102.754 102.754 0.3% | vbar: 0.344 0.344 0.0% | Orthonormalize: 132.858 0.030 0.0% | calc_s_matrix: 23.622 23.622 0.1% | inverse-cholesky: 58.877 58.877 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 50.325 50.325 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1112.034 1112.034 2.8% || ------------------------------------------------------------------- Total: 39229.849 100.0% Memory usage: 492.88 MiB Date: Thu Jun 16 12:29:15 2022