___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node423.cluster Date: Fri Jun 10 19:15:13 2022 Arch: x86_64 Pid: 28362 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: 83.59 MiB Calculator: 229.67 MiB Density: 6.58 MiB Arrays: 2.10 MiB Localized functions: 3.90 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 221.27 MiB Arrays psit_nG: 145.20 MiB Eigensolver: 75.02 MiB Projections: 0.50 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 72 Number of atomic orbitals: 1314 Number of bands in calculation: 413 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 413 bands from LCAO basis set ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194328 -0.003816 20.155535 ( 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 0.060529 0.026979 23.352994 ( 0.0000, 0.0000, 0.0000) 9 O 3.208123 0.001663 22.679734 ( 0.0000, 0.0000, 0.0000) 10 O 1.233412 1.562802 21.417464 ( 0.0000, 0.0000, 0.0000) 11 O 5.149335 1.546137 21.419746 ( 0.0000, 0.0000, 0.0000) 12 O 0.124670 0.040316 25.853822 ( 0.0000, 0.0000, 0.0000) 13 O 4.503855 1.450985 24.809733 ( 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 3.196261 3.103831 20.157994 ( 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 -0.052349 3.131518 23.398924 ( 0.0000, 0.0000, 0.0000) 23 O 3.158582 3.096722 22.606288 ( 0.0000, 0.0000, 0.0000) 24 O 1.233538 4.654001 21.409255 ( 0.0000, 0.0000, 0.0000) 25 O 5.150323 4.654574 21.418295 ( 0.0000, 0.0000, 0.0000) 26 O 0.042591 3.149229 25.771931 ( 0.0000, 0.0000, 0.0000) 27 O 4.177110 4.641073 24.802136 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195596 6.217516 20.158451 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.028418 6.167430 23.393813 ( 0.0000, 0.0000, 0.0000) 37 O 3.162718 6.220214 22.603801 ( 0.0000, 0.0000, 0.0000) 38 O 1.243755 7.758205 21.424064 ( 0.0000, 0.0000, 0.0000) 39 O 5.144198 7.764487 21.426362 ( 0.0000, 0.0000, 0.0000) 40 O 0.168851 6.089468 25.834693 ( 0.0000, 0.0000, 0.0000) 41 O 4.495134 7.831399 24.781758 ( 0.0000, 0.0000, 0.0000) 42 O 2.065709 7.775417 24.739975 ( 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 -0.005364 -0.014715 21.442372 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189291 1.519315 21.449478 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.272265 -0.045963 25.135919 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.062174 1.495031 24.696481 ( 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 -0.007148 3.107128 21.429064 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192400 4.658538 21.412650 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.293900 4.708860 24.787511 ( 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 -0.003184 6.211080 21.455740 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191366 7.799260 21.447903 ( 0.0000, 0.0000, 0.0000) 67 O 3.179431 -0.018665 26.810273 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.250230 6.288230 24.469266 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.266102 3.008866 24.470889 ( 0.0000, 0.0000, 2.8000) 70 O 2.057464 1.523868 24.762695 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.073078 7.819990 24.660845 ( 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 19:17:13 +0.45 +inf -641.522605 3 1 +0.5175 iter: 2 19:18:16 -0.21 -1.12 -673.480419 38 1 +0.0317 iter: 3 19:19:19 -0.17 -1.09 -834.150751 3 1 +4.2342 iter: 4 19:20:22 -0.84 -0.88 -589.785732 35 1 +2.2608 iter: 5 19:21:25 -0.53 -1.16 -580.824591 36 1 +1.0859 iter: 6 19:22:28 -0.46 -1.22 -580.866690 35 1 +0.0149 iter: 7 19:23:31 -1.33 -1.21 -510.666511 35 1 +3.1245 iter: 8 19:24:33 -1.46 -1.49 -518.346054 4 1 +5.6147 iter: 9 19:25:36 -1.99 -1.42 -508.677968 3 1 +2.8269 iter: 10 19:26:39 -2.15 -1.53 -508.776550 4 1 +2.6787 iter: 11 19:27:42 -2.11 -1.56 -511.411881 36 1 +4.6647 iter: 12 19:28:45 -1.88 -1.55 -511.799649 34 1 +3.9566 iter: 13 19:29:49 -1.99 -1.57 -508.254640 37 1 +2.9442 iter: 14 19:30:51 -2.10 -1.72 -507.648010 3 1 +3.6492 iter: 15 19:31:54 -2.23 -1.88 -508.549952 4 1 +3.7903 iter: 16 19:32:57 -2.12 -1.94 -515.557038 3 1 +2.6557 iter: 17 19:34:00 -2.45 -1.61 -508.871127 3 1 +3.1199 iter: 18 19:35:03 -2.78 -1.96 -509.911668 3 1 +3.0846 iter: 19 19:36:06 -2.74 -1.86 -508.040300 3 1 +3.1967 iter: 20 19:37:09 -3.04 -2.09 -507.928703 3 1 +3.2330 iter: 21 19:38:12 -2.99 -2.13 -507.613141 3 1 +2.9535 iter: 22 19:39:15 -3.19 -2.32 -507.456906 4 1 +3.0885 iter: 23 19:40:19 -3.44 -2.46 -507.496356 3 1 +3.0427 iter: 24 19:41:22 -3.56 -2.40 -507.454663 3 1 +3.0415 iter: 25 19:42:24 -3.31 -2.50 -507.429499 3 1 +2.9477 iter: 26 19:43:28 -3.57 -2.77 -507.428608 3 1 +2.9094 iter: 27 19:44:31 -3.93 -2.75 -507.434243 3 1 +2.8757 iter: 28 19:45:33 -3.97 -2.92 -507.472203 3 1 +2.8343 iter: 29 19:46:36 -4.46 -2.86 -507.454985 3 1 +2.7945 iter: 30 19:47:40 -4.84 -3.00 -507.454640 3 1 +2.8089 iter: 31 19:48:42 -4.81 -3.05 -507.451498 3 1 +2.7719 iter: 32 19:49:45 -5.08 -3.13 -507.460951 3 1 +2.7643 iter: 33 19:50:48 -4.76 -3.10 -507.464763 3 1 +2.7252 iter: 34 19:51:51 -4.59 -3.29 -507.473016 2 1 +2.6915 iter: 35 19:52:54 -4.82 -3.12 -507.475432 2 1 +2.6671 iter: 36 19:53:56 -4.89 -3.47 -507.483205 3 1 +2.6639 iter: 37 19:54:59 -5.12 -3.50 -507.483890 3 1 +2.6392 iter: 38 19:56:02 -5.23 -3.61 -507.484505 2 1 +2.6236 iter: 39 19:57:05 -5.26 -3.61 -507.491060 3 1 +2.6103 iter: 40 19:58:08 -5.42 -3.62 -507.493887 2 1 +2.6088 iter: 41 19:59:11 -5.50 -3.56 -507.493204 2 1 +2.5987 iter: 42 20:00:14 -5.50 -3.97 -507.495352 2 1 +2.5966 iter: 43 20:01:17 -5.45 -4.07 -507.499499 2 1 +2.5921 iter: 44 20:02:20 -5.45 -4.00 -507.502246 2 1 +2.5994 iter: 45 20:03:23 -5.56 -4.09 -507.502952 2 1 +2.6000 iter: 46 20:04:26 -5.73 -4.05 -507.503641 2 1 +2.6054 iter: 47 20:05:29 -5.95 -4.01 -507.503878 2 1 +2.6038 iter: 48 20:06:32 -6.29 -3.93 -507.503925 2 1 +2.6051 iter: 49 20:07:35 -6.55 -3.94 -507.504687 2 1 +2.6042 iter: 50 20:08:38 -6.58 -3.99 -507.505697 2 1 +2.6148 iter: 51 20:09:41 -5.95 -3.94 -507.510253 2 1 +2.6253 iter: 52 20:10:44 -5.71 -4.16 -507.513922 2 1 +2.6383 iter: 53 20:11:47 -5.73 -4.10 -507.513957 2 1 +2.6494 iter: 54 20:12:50 -5.91 -4.05 -507.514453 2 1 +2.6575 iter: 55 20:13:53 -6.06 -4.03 -507.516291 2 1 +2.6633 iter: 56 20:14:55 -5.78 -4.04 -507.520612 2 1 +2.6761 iter: 57 20:15:58 -5.49 -3.88 -507.525160 2 1 +2.6904 iter: 58 20:17:02 -5.70 -4.06 -507.524395 2 1 +2.7028 iter: 59 20:18:04 -5.84 -3.99 -507.526233 2 1 +2.7092 iter: 60 20:19:07 -6.11 -3.99 -507.526802 2 1 +2.7148 iter: 61 20:20:10 -6.22 -4.00 -507.528191 2 1 +2.7197 iter: 62 20:21:13 -6.34 -3.96 -507.526672 2 1 +2.7161 iter: 63 20:22:16 -5.85 -4.03 -507.534360 2 1 +2.6971 iter: 64 20:23:19 -5.71 -3.30 -507.526807 2 1 +2.7114 iter: 65 20:24:22 -6.16 -4.04 -507.526589 2 1 +2.7148 iter: 66 20:25:24 -6.30 -4.01 -507.527953 2 1 +2.7283 iter: 67 20:26:28 -6.24 -3.87 -507.530496 2 1 +2.7491 iter: 68 20:27:30 -5.81 -4.02 -507.534917 2 1 +2.7881 iter: 69 20:28:33 -5.62 -3.93 -507.537182 2 1 +2.8117 iter: 70 20:29:36 -5.54 -3.95 -507.542825 2 1 +2.8571 iter: 71 20:30:39 -5.27 -4.02 -507.548698 2 1 +2.9071 iter: 72 20:31:42 -5.22 -4.04 -507.553409 2 1 +2.9426 iter: 73 20:32:45 -5.52 -4.05 -507.548906 2 1 +2.9305 iter: 74 20:33:48 -6.07 -4.00 -507.547824 2 1 +2.9242 iter: 75 20:34:51 -6.33 -3.98 -507.546376 2 1 +2.9159 iter: 76 20:35:53 -5.62 -3.94 -507.554761 2 1 +2.9648 iter: 77 20:36:56 -5.27 -4.01 -507.563288 2 1 +3.0311 iter: 78 20:37:59 -5.37 -3.98 -507.560582 2 1 +3.0309 iter: 79 20:39:02 -5.66 -3.86 -507.564398 2 1 +3.0572 iter: 80 20:40:05 -5.53 -3.85 -507.570689 2 1 +3.0950 iter: 81 20:41:08 -5.42 -3.89 -507.573584 2 1 +3.1268 iter: 82 20:42:11 -5.13 -3.91 -507.583275 2 1 +3.1963 iter: 83 20:43:14 -5.19 -3.95 -507.581721 3 1 +3.1859 iter: 84 20:44:17 -5.63 -3.86 -507.583814 2 1 +3.2002 iter: 85 20:45:20 -4.65 -3.86 -507.598450 2 1 +3.3408 iter: 86 20:46:23 -4.87 -3.90 -507.601537 2 1 +3.3495 iter: 87 20:47:25 -4.29 -3.76 -507.566911 2 1 +3.1559 iter: 88 20:48:28 -4.40 -3.53 -507.561488 2 1 +3.0502 iter: 89 20:49:31 -4.65 -3.56 -507.574547 2 1 +3.1145 iter: 90 20:50:33 -5.48 -4.01 -507.569922 2 1 +3.0930 iter: 91 20:51:36 -5.96 -3.98 -507.572245 2 1 +3.1004 iter: 92 20:52:39 -5.22 -3.98 -507.582983 2 1 +3.1811 iter: 93 20:53:42 -4.95 -4.03 -507.592327 2 1 +3.2694 iter: 94 20:54:45 -5.09 -3.95 -507.588563 2 1 +3.2476 iter: 95 20:55:48 -5.80 -3.85 -507.589664 2 1 +3.2576 iter: 96 20:56:50 -6.12 -3.76 -507.589966 2 1 +3.2635 iter: 97 20:57:53 -6.46 -3.85 -507.589515 2 1 +3.2650 iter: 98 20:58:56 -4.55 -3.83 -507.604473 2 1 +3.4128 iter: 99 20:59:59 -4.80 -3.85 -507.609798 3 1 +3.4357 iter: 100 21:01:02 -4.98 -3.79 -507.612239 2 1 +3.4457 iter: 101 21:02:04 -5.35 -3.72 -507.613575 2 1 +3.4551 iter: 102 21:03:07 -4.97 -3.60 -507.616415 2 1 +3.5048 iter: 103 21:04:10 -5.21 -3.65 -507.617352 2 1 +3.4846 iter: 104 21:05:13 -5.43 -3.85 -507.615947 2 1 +3.4452 iter: 105 21:06:16 -5.36 -4.05 -507.612582 2 1 +3.4130 iter: 106 21:07:19 -5.69 -3.85 -507.613554 2 1 +3.4012 iter: 107 21:08:22 -5.86 -4.05 -507.612006 2 1 +3.3916 iter: 108 21:09:25 -6.26 -4.34 -507.611684 2 1 +3.3804 iter: 109 21:10:27 -6.68 -4.43 -507.612049 2 1 +3.3750 iter: 110 21:11:30 -6.89 -4.67 -507.612077 2 1 +3.3707 iter: 111 21:12:33 -7.08 -4.70 -507.612219 2 1 +3.3714 iter: 112 21:13:36 -7.13 -4.55 -507.612586 2 1 +3.3696 iter: 113 21:14:39 -6.98 -4.75 -507.612887 2 1 +3.3677 iter: 114 21:15:41 -6.69 -4.79 -507.613516 2 1 +3.3674 iter: 115 21:16:44 -6.54 -4.81 -507.613995 2 1 +3.3657 iter: 116 21:17:47 -6.51 -4.92 -507.614345 2 1 +3.3646 iter: 117 21:18:50 -6.88 -4.81 -507.614518 2 1 +3.3646 iter: 118 21:19:53 -7.10 -4.61 -507.614624 2 1 +3.3625 iter: 119 21:20:55 -7.47 -4.59 -507.614417 2 1 +3.3632 Converged after 119 iterations. Dipole moment: (-62.537615, -48.994025, -0.217591) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.366459) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002111) 1 O ( 0.000000, 0.000000, 0.025839) 2 O ( 0.000000, 0.000000, -0.002602) 3 O ( 0.000000, 0.000000, -0.002510) 4 O ( 0.000000, 0.000000, -0.017820) 5 O ( 0.000000, 0.000000, -0.000614) 6 O ( 0.000000, 0.000000, -0.000145) 7 O ( 0.000000, 0.000000, 0.000062) 8 O ( 0.000000, 0.000000, 0.028340) 9 O ( 0.000000, 0.000000, -0.008308) 10 O ( 0.000000, 0.000000, 0.005008) 11 O ( 0.000000, 0.000000, -0.000818) 12 O ( 0.000000, 0.000000, -0.184025) 13 O ( 0.000000, 0.000000, 0.069807) 14 O ( 0.000000, 0.000000, 0.002294) 15 O ( 0.000000, 0.000000, 0.024958) 16 O ( 0.000000, 0.000000, -0.004014) 17 O ( 0.000000, 0.000000, -0.003703) 18 O ( 0.000000, 0.000000, -0.006582) 19 O ( 0.000000, 0.000000, -0.005455) 20 O ( 0.000000, 0.000000, -0.000773) 21 O ( 0.000000, 0.000000, -0.000312) 22 O ( 0.000000, 0.000000, 0.005174) 23 O ( 0.000000, 0.000000, 0.053675) 24 O ( 0.000000, 0.000000, -0.003495) 25 O ( 0.000000, 0.000000, 0.001016) 26 O ( 0.000000, 0.000000, -0.037044) 27 O ( 0.000000, 0.000000, 0.012427) 28 O ( 0.000000, 0.000000, 0.000643) 29 O ( 0.000000, 0.000000, 0.025238) 30 O ( 0.000000, 0.000000, -0.002738) 31 O ( 0.000000, 0.000000, -0.002721) 32 O ( 0.000000, 0.000000, -0.006410) 33 O ( 0.000000, 0.000000, -0.001615) 34 O ( 0.000000, 0.000000, 0.000023) 35 O ( 0.000000, 0.000000, -0.000090) 36 O ( 0.000000, 0.000000, 0.010675) 37 O ( 0.000000, 0.000000, 0.048429) 38 O ( 0.000000, 0.000000, -0.000376) 39 O ( 0.000000, 0.000000, -0.003105) 40 O ( 0.000000, 0.000000, -0.099950) 41 O ( 0.000000, 0.000000, 0.091735) 42 O ( 0.000000, 0.000000, 0.051050) 43 O ( 0.000000, 0.000000, 0.124024) 44 O ( 0.000000, 0.000000, 0.130691) 45 O ( 0.000000, 0.000000, 0.130356) 46 Ru ( 0.000000, 0.000000, -0.023577) 47 Ru ( 0.000000, 0.000000, 0.487973) 48 Ru ( 0.000000, 0.000000, -0.038211) 49 Ru ( 0.000000, 0.000000, 0.002187) 50 Ru ( 0.000000, 0.000000, -0.051348) 51 Ru ( 0.000000, 0.000000, -0.091543) 52 Ru ( 0.000000, 0.000000, -0.002108) 53 Ru ( 0.000000, 0.000000, -0.558777) 54 Ru ( 0.000000, 0.000000, -0.053689) 55 Ru ( 0.000000, 0.000000, 0.559752) 56 Ru ( 0.000000, 0.000000, -0.052011) 57 Ru ( 0.000000, 0.000000, -0.019115) 58 Ru ( 0.000000, 0.000000, 0.167427) 59 Ru ( 0.000000, 0.000000, -0.141631) 60 Ru ( 0.000000, 0.000000, -0.624634) 61 Ru ( 0.000000, 0.000000, -0.065922) 62 Ru ( 0.000000, 0.000000, 0.489532) 63 Ru ( 0.000000, 0.000000, -0.049577) 64 Ru ( 0.000000, 0.000000, 0.015048) 65 Ru ( 0.000000, 0.000000, 0.050338) 66 Ru ( 0.000000, 0.000000, -0.075649) 67 O ( 0.000000, 0.000000, -0.040790) 68 Ni ( 0.000000, 0.000000, 1.071821) 69 Ni ( 0.000000, 0.000000, 1.103238) 70 O ( 0.000000, 0.000000, 0.034849) 71 Ni ( 0.000000, 0.000000, 0.653438) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +395.774868 Potential: -543.898045 External: +0.000000 XC: -381.963952 Entropy (-ST): -1.616261 Local: +23.280843 -------------------------- Free energy: -508.422548 Extrapolated: -507.614417 Dipole-layer corrected work functions: 5.650734, 6.310886 eV Spin contamination: 2.737509 electrons Fermi level: -5.98081 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.16869 0.28916 -5.93663 0.13043 0 335 -6.12727 0.27075 -5.92313 0.11989 0 336 -6.06431 0.23247 -5.88686 0.09367 0 337 -5.99210 0.17607 -5.85932 0.07628 1 334 -6.13214 0.27319 -5.97304 0.16019 1 335 -6.09785 0.25440 -5.89080 0.09635 1 336 -6.02852 0.20569 -5.86863 0.08189 1 337 -6.00542 0.18708 -5.84113 0.06611 Gap: 0.012 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00767 0.01056 -0.34132 1 O 0.00359 0.00092 0.41631 2 O -0.47296 -0.00218 -0.67242 3 O 0.46847 0.00008 -0.66900 4 O 0.02207 0.00785 -0.02914 5 O -0.01189 0.02836 0.56690 6 O -0.02481 -0.00258 -0.05717 7 O 0.02034 0.01187 -0.06714 8 O -0.04129 0.13953 -0.07690 9 O 0.01190 -0.01484 0.07897 10 O 0.00009 -0.01126 -0.02093 11 O -0.00261 -0.00559 -0.01449 12 O -0.02538 0.31455 -0.07046 13 O -0.21160 0.08444 -0.06546 14 O 0.00961 0.00060 -0.32976 15 O -0.00069 -0.00239 0.39869 16 O -0.48099 0.00143 -0.67231 17 O 0.48618 0.00005 -0.67077 18 O 0.01440 0.02004 0.04593 19 O -0.02861 -0.06051 0.31863 20 O -0.04898 -0.00317 -0.06374 21 O 0.04384 -0.00266 -0.06364 22 O 0.04705 0.03820 -0.07509 23 O 0.08312 0.00834 -0.15368 24 O 0.00613 0.00437 -0.02414 25 O -0.00606 0.00997 -0.00887 26 O 0.07390 0.04043 0.18857 27 O 0.32716 0.09979 0.18204 28 O 0.00054 -0.01482 -0.34879 29 O -0.00024 0.00695 0.39613 30 O -0.46628 -0.00097 -0.67332 31 O 0.46310 0.00015 -0.67138 32 O 0.01970 -0.02940 0.05193 33 O -0.00590 -0.00018 0.56524 34 O -0.01956 -0.00483 -0.06018 35 O 0.01973 -0.01453 -0.06902 36 O -0.02507 -0.04295 -0.00946 37 O 0.07639 -0.01261 -0.17086 38 O -0.01361 0.00064 -0.01046 39 O 0.01175 0.00397 -0.00275 40 O 0.02254 -0.22224 0.02340 41 O 0.10759 0.02950 0.00815 42 O -0.19438 0.25503 0.03509 43 O 0.00058 -0.00003 1.52853 44 O -0.00087 0.01201 1.50769 45 O 0.00165 -0.01148 1.50740 46 Ru 0.00500 0.00077 1.65088 47 Ru 0.00290 0.00320 -2.45605 48 Ru -0.01821 -0.01127 0.16185 49 Ru -0.01903 0.01176 -0.30175 50 Ru 0.02278 0.13603 0.00937 51 Ru -0.01205 -0.08826 -0.11962 52 Ru -0.17033 -0.07094 0.06858 53 Ru 0.23836 -0.41406 0.10685 54 Ru 0.00016 0.00362 1.65586 55 Ru -0.00781 -0.00049 -2.46284 56 Ru 0.01320 -0.01962 0.25534 57 Ru -0.00346 0.05414 -0.26140 58 Ru 0.01665 0.00265 0.03302 59 Ru -0.07919 0.02379 -0.14125 60 Ru -0.13308 -0.01480 -0.09577 61 Ru 0.00091 -0.00624 1.65888 62 Ru -0.00214 -0.00405 -2.45292 63 Ru 0.01130 0.01995 0.26941 64 Ru -0.03313 -0.06830 -0.31444 65 Ru 0.00420 -0.09513 -0.01505 66 Ru -0.02533 0.07953 -0.07113 67 O 0.05954 0.01227 -0.03902 68 Ni -0.00080 0.28888 0.13873 69 Ni -0.06653 -0.34987 0.14263 70 O -0.02299 -0.11876 0.04972 71 Ni 0.09901 -0.13795 0.07870 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194643 -0.003704 20.155119 ( 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 0.059939 0.028972 23.351896 ( 0.0000, 0.0000, 0.0000) 9 O 3.208293 0.001451 22.680862 ( 0.0000, 0.0000, 0.0000) 10 O 1.233413 1.562641 21.417165 ( 0.0000, 0.0000, 0.0000) 11 O 5.149298 1.546057 21.419539 ( 0.0000, 0.0000, 0.0000) 12 O 0.124308 0.044810 25.852816 ( 0.0000, 0.0000, 0.0000) 13 O 4.500832 1.452192 24.808798 ( 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 3.196467 3.104118 20.158651 ( 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 -0.051677 3.132064 23.397852 ( 0.0000, 0.0000, 0.0000) 23 O 3.159769 3.096841 22.604092 ( 0.0000, 0.0000, 0.0000) 24 O 1.233625 4.654064 21.408910 ( 0.0000, 0.0000, 0.0000) 25 O 5.150237 4.654716 21.418168 ( 0.0000, 0.0000, 0.0000) 26 O 0.043647 3.149806 25.774625 ( 0.0000, 0.0000, 0.0000) 27 O 4.181784 4.642499 24.804737 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195877 6.217096 20.159193 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.028776 6.166817 23.393678 ( 0.0000, 0.0000, 0.0000) 37 O 3.163809 6.220034 22.601360 ( 0.0000, 0.0000, 0.0000) 38 O 1.243561 7.758214 21.423915 ( 0.0000, 0.0000, 0.0000) 39 O 5.144366 7.764544 21.426322 ( 0.0000, 0.0000, 0.0000) 40 O 0.169173 6.086293 25.835027 ( 0.0000, 0.0000, 0.0000) 41 O 4.496672 7.831820 24.781875 ( 0.0000, 0.0000, 0.0000) 42 O 2.062932 7.779060 24.740476 ( 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 -0.005038 -0.012772 21.442506 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189119 1.518054 21.447769 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.269832 -0.046977 25.136899 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.065579 1.489116 24.698008 ( 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 -0.006910 3.107166 21.429535 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191268 4.658878 21.410632 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.295801 4.708648 24.786143 ( 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 -0.003124 6.209721 21.455525 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191004 7.800396 21.446887 ( 0.0000, 0.0000, 0.0000) 67 O 3.180281 -0.018489 26.809715 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.250218 6.292357 24.471248 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.265151 3.003868 24.472926 ( 0.0000, 0.0000, 2.8000) 70 O 2.057135 1.522171 24.763405 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.074493 7.818019 24.661970 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:23:17 -2.92 +inf -507.655292 3 1 +3.2804 iter: 2 21:24:20 -3.20 -2.95 -508.856483 2 1 +3.7121 iter: 3 21:25:23 -3.23 -2.03 -507.650710 3 1 +3.4769 iter: 4 21:26:26 -3.80 -2.91 -507.633278 3 1 +3.3584 iter: 5 21:27:29 -4.39 -3.25 -507.631617 3 1 +3.4019 iter: 6 21:28:32 -4.85 -3.43 -507.631882 2 1 +3.4104 iter: 7 21:29:35 -5.27 -3.41 -507.632077 2 1 +3.4146 iter: 8 21:30:38 -5.39 -3.58 -507.632543 2 1 +3.3946 iter: 9 21:31:41 -5.75 -3.91 -507.632335 2 1 +3.3997 iter: 10 21:32:44 -5.61 -3.84 -507.634261 2 1 +3.3920 iter: 11 21:33:46 -5.64 -3.75 -507.632839 2 1 +3.3876 iter: 12 21:34:49 -5.93 -4.26 -507.633182 2 1 +3.3867 iter: 13 21:35:52 -6.55 -4.33 -507.633109 2 1 +3.3874 iter: 14 21:36:54 -6.94 -4.45 -507.633255 2 1 +3.3842 iter: 15 21:37:57 -7.10 -4.39 -507.633133 2 1 +3.3870 iter: 16 21:39:00 -7.30 -4.33 -507.633521 2 1 +3.3854 iter: 17 21:40:03 -7.27 -4.43 -507.633296 2 1 +3.3846 iter: 18 21:41:05 -7.16 -4.49 -507.633554 2 1 +3.3835 iter: 19 21:42:08 -6.95 -4.58 -507.633755 2 1 +3.3816 iter: 20 21:43:11 -6.96 -4.62 -507.633904 2 1 +3.3774 iter: 21 21:44:14 -7.18 -4.82 -507.634021 2 1 +3.3765 iter: 22 21:45:17 -7.10 -4.78 -507.634567 2 1 +3.3715 iter: 23 21:46:19 -7.20 -4.30 -507.634124 2 1 +3.3719 iter: 24 21:47:22 -7.71 -4.97 -507.634230 2 1 +3.3715 Converged after 24 iterations. Dipole moment: (-62.728220, -49.513487, -0.215776) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.374503) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001163) 1 O ( 0.000000, 0.000000, 0.026172) 2 O ( 0.000000, 0.000000, -0.005418) 3 O ( 0.000000, 0.000000, -0.005367) 4 O ( 0.000000, 0.000000, -0.018041) 5 O ( 0.000000, 0.000000, 0.000302) 6 O ( 0.000000, 0.000000, -0.000498) 7 O ( 0.000000, 0.000000, -0.000298) 8 O ( 0.000000, 0.000000, 0.028585) 9 O ( 0.000000, 0.000000, -0.007996) 10 O ( 0.000000, 0.000000, 0.005121) 11 O ( 0.000000, 0.000000, -0.000651) 12 O ( 0.000000, 0.000000, -0.182859) 13 O ( 0.000000, 0.000000, 0.071023) 14 O ( 0.000000, 0.000000, 0.001113) 15 O ( 0.000000, 0.000000, 0.024817) 16 O ( 0.000000, 0.000000, -0.006768) 17 O ( 0.000000, 0.000000, -0.006435) 18 O ( 0.000000, 0.000000, -0.006511) 19 O ( 0.000000, 0.000000, -0.004865) 20 O ( 0.000000, 0.000000, -0.001051) 21 O ( 0.000000, 0.000000, -0.000596) 22 O ( 0.000000, 0.000000, 0.006152) 23 O ( 0.000000, 0.000000, 0.054430) 24 O ( 0.000000, 0.000000, -0.003545) 25 O ( 0.000000, 0.000000, 0.001271) 26 O ( 0.000000, 0.000000, -0.037823) 27 O ( 0.000000, 0.000000, 0.011525) 28 O ( 0.000000, 0.000000, -0.000468) 29 O ( 0.000000, 0.000000, 0.025032) 30 O ( 0.000000, 0.000000, -0.005541) 31 O ( 0.000000, 0.000000, -0.005547) 32 O ( 0.000000, 0.000000, -0.006330) 33 O ( 0.000000, 0.000000, -0.001030) 34 O ( 0.000000, 0.000000, -0.000313) 35 O ( 0.000000, 0.000000, -0.000430) 36 O ( 0.000000, 0.000000, 0.011754) 37 O ( 0.000000, 0.000000, 0.049229) 38 O ( 0.000000, 0.000000, -0.000300) 39 O ( 0.000000, 0.000000, -0.002980) 40 O ( 0.000000, 0.000000, -0.098499) 41 O ( 0.000000, 0.000000, 0.093493) 42 O ( 0.000000, 0.000000, 0.051868) 43 O ( 0.000000, 0.000000, 0.132638) 44 O ( 0.000000, 0.000000, 0.135945) 45 O ( 0.000000, 0.000000, 0.135377) 46 Ru ( 0.000000, 0.000000, -0.067672) 47 Ru ( 0.000000, 0.000000, 0.534318) 48 Ru ( 0.000000, 0.000000, -0.051260) 49 Ru ( 0.000000, 0.000000, 0.007037) 50 Ru ( 0.000000, 0.000000, -0.047526) 51 Ru ( 0.000000, 0.000000, -0.092728) 52 Ru ( 0.000000, 0.000000, -0.000913) 53 Ru ( 0.000000, 0.000000, -0.570786) 54 Ru ( 0.000000, 0.000000, -0.093087) 55 Ru ( 0.000000, 0.000000, 0.567896) 56 Ru ( 0.000000, 0.000000, -0.063354) 57 Ru ( 0.000000, 0.000000, -0.012692) 58 Ru ( 0.000000, 0.000000, 0.175061) 59 Ru ( 0.000000, 0.000000, -0.140267) 60 Ru ( 0.000000, 0.000000, -0.625489) 61 Ru ( 0.000000, 0.000000, -0.104724) 62 Ru ( 0.000000, 0.000000, 0.533274) 63 Ru ( 0.000000, 0.000000, -0.061241) 64 Ru ( 0.000000, 0.000000, 0.022174) 65 Ru ( 0.000000, 0.000000, 0.047653) 66 Ru ( 0.000000, 0.000000, -0.070969) 67 O ( 0.000000, 0.000000, -0.040461) 68 Ni ( 0.000000, 0.000000, 1.084631) 69 Ni ( 0.000000, 0.000000, 1.117407) 70 O ( 0.000000, 0.000000, 0.035350) 71 Ni ( 0.000000, 0.000000, 0.668128) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +396.895139 Potential: -544.802281 External: +0.000000 XC: -382.192266 Entropy (-ST): -1.611913 Local: +23.271134 -------------------------- Free energy: -508.440187 Extrapolated: -507.634230 Dipole-layer corrected work functions: 5.649725, 6.304369 eV Spin contamination: 2.906515 electrons Fermi level: -5.97705 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.16724 0.29004 -5.93381 0.13119 0 335 -6.12550 0.27175 -5.91726 0.11828 0 336 -6.06104 0.23282 -5.88423 0.09443 0 337 -5.99138 0.17859 -5.85522 0.07608 1 334 -6.12594 0.27197 -5.97409 0.16420 1 335 -6.09321 0.25388 -5.88680 0.09618 1 336 -6.02125 0.20292 -5.86157 0.07987 1 337 -6.00120 0.18670 -5.83628 0.06553 No gap Forces in eV/Ang: 0 O 0.00767 0.00967 -0.34269 1 O 0.00304 0.00112 0.42246 2 O -0.47561 -0.00284 -0.67280 3 O 0.47106 -0.00054 -0.66926 4 O 0.01748 0.00524 -0.04839 5 O -0.01096 0.02606 0.56691 6 O -0.02445 -0.00197 -0.05701 7 O 0.01976 0.01225 -0.06670 8 O -0.02945 0.10969 -0.06640 9 O 0.00034 -0.00998 0.06339 10 O 0.00866 -0.00403 -0.02452 11 O -0.00589 0.00163 -0.01913 12 O -0.02933 0.23176 0.00874 13 O -0.15113 0.04187 -0.05533 14 O 0.00963 0.00068 -0.32990 15 O -0.00097 -0.00020 0.39498 16 O -0.47698 0.00138 -0.67245 17 O 0.48229 0.00007 -0.67103 18 O 0.00836 0.01075 0.01459 19 O -0.02804 -0.06169 0.31803 20 O -0.05095 -0.00297 -0.06385 21 O 0.04593 -0.00245 -0.06312 22 O 0.04919 0.02081 -0.04918 23 O 0.07702 -0.00308 -0.11455 24 O 0.00421 0.00122 -0.02726 25 O -0.00915 0.00388 -0.01389 26 O 0.07279 0.03063 0.14655 27 O 0.21484 0.05945 0.14613 28 O 0.00041 -0.01516 -0.34914 29 O -0.00057 0.00471 0.39167 30 O -0.46819 -0.00026 -0.67358 31 O 0.46503 0.00075 -0.67160 32 O 0.01253 -0.01477 0.01890 33 O -0.00562 -0.00191 0.56102 34 O -0.01936 -0.00565 -0.06023 35 O 0.01919 -0.01504 -0.06861 36 O -0.02189 -0.05756 -0.01118 37 O 0.06230 0.00299 -0.11269 38 O -0.01924 0.00178 -0.00948 39 O 0.02074 0.00805 -0.00476 40 O 0.03186 -0.22658 0.03460 41 O 0.08298 0.02092 0.01764 42 O -0.16695 0.23010 0.03072 43 O 0.00032 0.00030 1.52709 44 O -0.00080 0.00633 1.51073 45 O 0.00167 -0.00608 1.51072 46 Ru 0.00510 0.00086 1.65101 47 Ru 0.00307 0.00684 -2.45802 48 Ru -0.01632 -0.01161 0.15591 49 Ru -0.01992 0.01471 -0.30215 50 Ru 0.00834 0.10004 -0.00913 51 Ru -0.00162 -0.06074 -0.08415 52 Ru -0.09891 -0.02793 -0.00592 53 Ru 0.14007 -0.21280 0.05890 54 Ru 0.00015 0.00384 1.65428 55 Ru -0.00809 0.00001 -2.45104 56 Ru 0.01460 -0.02201 0.25852 57 Ru -0.00344 0.05260 -0.26094 58 Ru 0.00256 0.00688 0.03506 59 Ru -0.04931 0.01067 -0.10788 60 Ru -0.09636 -0.08219 -0.08592 61 Ru 0.00076 -0.00663 1.65729 62 Ru -0.00191 -0.00825 -2.45433 63 Ru 0.01323 0.02195 0.27209 64 Ru -0.03266 -0.06787 -0.31309 65 Ru -0.00734 -0.05243 -0.01646 66 Ru -0.01214 0.05871 -0.05217 67 O 0.04612 0.00705 0.03712 68 Ni 0.02029 0.25703 0.09810 69 Ni -0.01632 -0.26379 0.10371 70 O -0.04153 -0.13548 0.05779 71 Ni 0.07622 -0.12876 0.07879 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195707 -0.003376 20.152399 ( 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 0.058118 0.035657 23.347903 ( 0.0000, 0.0000, 0.0000) 9 O 3.208395 0.000827 22.684713 ( 0.0000, 0.0000, 0.0000) 10 O 1.233864 1.562352 21.415743 ( 0.0000, 0.0000, 0.0000) 11 O 5.148973 1.546102 21.418443 ( 0.0000, 0.0000, 0.0000) 12 O 0.122604 0.059074 25.852771 ( 0.0000, 0.0000, 0.0000) 13 O 4.491484 1.454964 24.805461 ( 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 3.197003 3.104818 20.159733 ( 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 -0.048789 3.133415 23.394766 ( 0.0000, 0.0000, 0.0000) 23 O 3.164358 3.096739 22.597055 ( 0.0000, 0.0000, 0.0000) 24 O 1.233887 4.654158 21.407323 ( 0.0000, 0.0000, 0.0000) 25 O 5.149719 4.654989 21.417384 ( 0.0000, 0.0000, 0.0000) 26 O 0.047950 3.151683 25.783571 ( 0.0000, 0.0000, 0.0000) 27 O 4.195258 4.646292 24.813615 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196667 6.216121 20.160543 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.030090 6.163523 23.393030 ( 0.0000, 0.0000, 0.0000) 37 O 3.167585 6.220100 22.594298 ( 0.0000, 0.0000, 0.0000) 38 O 1.242465 7.758311 21.423348 ( 0.0000, 0.0000, 0.0000) 39 O 5.145527 7.764990 21.426056 ( 0.0000, 0.0000, 0.0000) 40 O 0.170987 6.072951 25.836990 ( 0.0000, 0.0000, 0.0000) 41 O 4.501743 7.833116 24.782849 ( 0.0000, 0.0000, 0.0000) 42 O 2.052884 7.792817 24.742320 ( 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 -0.004444 -0.006613 21.442098 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188950 1.514275 21.442552 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.263489 -0.048929 25.137076 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.074541 1.475133 24.701823 ( 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 -0.006660 3.107542 21.431590 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188147 4.659600 21.404029 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.301748 4.704274 24.781003 ( 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 -0.003475 6.206325 21.454564 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190194 7.804008 21.443675 ( 0.0000, 0.0000, 0.0000) 67 O 3.183098 -0.018036 26.811367 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.251267 6.307751 24.477326 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.263832 2.987691 24.479322 ( 0.0000, 0.0000, 2.8000) 70 O 2.054816 1.514294 24.766758 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.079152 7.810355 24.666619 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:49:37 -1.98 +inf -507.705344 3 1 +3.4445 iter: 2 21:50:41 -2.80 -2.88 -507.756789 3 1 +3.6288 iter: 3 21:51:44 -3.19 -2.57 -508.061223 3 1 +3.2647 iter: 4 21:52:47 -3.28 -2.32 -507.693850 3 1 +3.3781 iter: 5 21:53:50 -3.76 -2.74 -507.679985 3 1 +3.5607 iter: 6 21:54:53 -4.11 -2.89 -507.665199 3 1 +3.5299 iter: 7 21:55:56 -4.52 -3.16 -507.662854 2 1 +3.5208 iter: 8 21:56:59 -4.79 -3.33 -507.662356 2 1 +3.5076 iter: 9 21:58:02 -4.60 -3.43 -507.662081 2 1 +3.5221 iter: 10 21:59:05 -4.56 -3.53 -507.666410 2 1 +3.5029 iter: 11 22:00:08 -5.12 -3.41 -507.661714 3 1 +3.5001 iter: 12 22:01:11 -5.49 -3.82 -507.662577 2 1 +3.5135 iter: 13 22:02:14 -5.61 -3.83 -507.662373 3 1 +3.5069 iter: 14 22:03:17 -6.00 -3.83 -507.663216 3 1 +3.5118 iter: 15 22:04:20 -6.49 -4.06 -507.663135 2 1 +3.5127 iter: 16 22:05:23 -6.43 -4.02 -507.664077 2 1 +3.5076 iter: 17 22:06:26 -6.38 -3.93 -507.663843 2 1 +3.5139 iter: 18 22:07:29 -6.18 -4.23 -507.664824 2 1 +3.5198 iter: 19 22:08:32 -6.40 -4.19 -507.664461 2 1 +3.5159 iter: 20 22:09:35 -6.48 -4.40 -507.664928 2 1 +3.5189 iter: 21 22:10:38 -6.58 -4.53 -507.664901 2 1 +3.5212 iter: 22 22:11:41 -6.93 -4.41 -507.665268 2 1 +3.5177 iter: 23 22:12:44 -7.08 -4.36 -507.665212 2 1 +3.5200 iter: 24 22:13:47 -7.11 -4.60 -507.665483 2 1 +3.5210 iter: 25 22:14:50 -7.29 -4.62 -507.665456 2 1 +3.5201 iter: 26 22:15:53 -7.35 -4.65 -507.665699 2 1 +3.5209 iter: 27 22:16:56 -7.32 -4.68 -507.665748 2 1 +3.5213 iter: 28 22:17:59 -7.40 -4.71 -507.665950 2 1 +3.5196 iter: 29 22:19:02 -7.43 -4.59 -507.666006 2 1 +3.5208 Converged after 29 iterations. Dipole moment: (-63.268468, -51.172746, -0.215923) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.514762) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000509) 1 O ( 0.000000, 0.000000, 0.026402) 2 O ( 0.000000, 0.000000, -0.007575) 3 O ( 0.000000, 0.000000, -0.007561) 4 O ( 0.000000, 0.000000, -0.018909) 5 O ( 0.000000, 0.000000, 0.001496) 6 O ( 0.000000, 0.000000, -0.000714) 7 O ( 0.000000, 0.000000, -0.000480) 8 O ( 0.000000, 0.000000, 0.032687) 9 O ( 0.000000, 0.000000, -0.007016) 10 O ( 0.000000, 0.000000, 0.005043) 11 O ( 0.000000, 0.000000, -0.000855) 12 O ( 0.000000, 0.000000, -0.191542) 13 O ( 0.000000, 0.000000, 0.076598) 14 O ( 0.000000, 0.000000, 0.000352) 15 O ( 0.000000, 0.000000, 0.024678) 16 O ( 0.000000, 0.000000, -0.008664) 17 O ( 0.000000, 0.000000, -0.008335) 18 O ( 0.000000, 0.000000, -0.005963) 19 O ( 0.000000, 0.000000, -0.004766) 20 O ( 0.000000, 0.000000, -0.001185) 21 O ( 0.000000, 0.000000, -0.000777) 22 O ( 0.000000, 0.000000, 0.009453) 23 O ( 0.000000, 0.000000, 0.057899) 24 O ( 0.000000, 0.000000, -0.004070) 25 O ( 0.000000, 0.000000, 0.001923) 26 O ( 0.000000, 0.000000, -0.038508) 27 O ( 0.000000, 0.000000, 0.008013) 28 O ( 0.000000, 0.000000, -0.000982) 29 O ( 0.000000, 0.000000, 0.024821) 30 O ( 0.000000, 0.000000, -0.007688) 31 O ( 0.000000, 0.000000, -0.007716) 32 O ( 0.000000, 0.000000, -0.005858) 33 O ( 0.000000, 0.000000, -0.000697) 34 O ( 0.000000, 0.000000, -0.000512) 35 O ( 0.000000, 0.000000, -0.000634) 36 O ( 0.000000, 0.000000, 0.017744) 37 O ( 0.000000, 0.000000, 0.052314) 38 O ( 0.000000, 0.000000, 0.000150) 39 O ( 0.000000, 0.000000, -0.002722) 40 O ( 0.000000, 0.000000, -0.097640) 41 O ( 0.000000, 0.000000, 0.101172) 42 O ( 0.000000, 0.000000, 0.056351) 43 O ( 0.000000, 0.000000, 0.136208) 44 O ( 0.000000, 0.000000, 0.137733) 45 O ( 0.000000, 0.000000, 0.137183) 46 Ru ( 0.000000, 0.000000, -0.104649) 47 Ru ( 0.000000, 0.000000, 0.555162) 48 Ru ( 0.000000, 0.000000, -0.057392) 49 Ru ( 0.000000, 0.000000, 0.011887) 50 Ru ( 0.000000, 0.000000, -0.036685) 51 Ru ( 0.000000, 0.000000, -0.094964) 52 Ru ( 0.000000, 0.000000, -0.000412) 53 Ru ( 0.000000, 0.000000, -0.603571) 54 Ru ( 0.000000, 0.000000, -0.119708) 55 Ru ( 0.000000, 0.000000, 0.570054) 56 Ru ( 0.000000, 0.000000, -0.069483) 57 Ru ( 0.000000, 0.000000, -0.008151) 58 Ru ( 0.000000, 0.000000, 0.175260) 59 Ru ( 0.000000, 0.000000, -0.130266) 60 Ru ( 0.000000, 0.000000, -0.645068) 61 Ru ( 0.000000, 0.000000, -0.130673) 62 Ru ( 0.000000, 0.000000, 0.552912) 63 Ru ( 0.000000, 0.000000, -0.067987) 64 Ru ( 0.000000, 0.000000, 0.027417) 65 Ru ( 0.000000, 0.000000, 0.055828) 66 Ru ( 0.000000, 0.000000, -0.075633) 67 O ( 0.000000, 0.000000, -0.042485) 68 Ni ( 0.000000, 0.000000, 1.140612) 69 Ni ( 0.000000, 0.000000, 1.171463) 70 O ( 0.000000, 0.000000, 0.038659) 71 Ni ( 0.000000, 0.000000, 0.749294) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +399.566754 Potential: -546.909913 External: +0.000000 XC: -382.775827 Entropy (-ST): -1.603446 Local: +23.254703 -------------------------- Free energy: -508.467729 Extrapolated: -507.666006 Dipole-layer corrected work functions: 5.649639, 6.304732 eV Spin contamination: 3.085527 electrons Fermi level: -5.97719 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.17291 0.29208 -5.93394 0.13118 0 335 -6.13495 0.27629 -5.91221 0.11435 0 336 -6.06398 0.23477 -5.88306 0.09355 0 337 -5.99700 0.18312 -5.85152 0.07385 1 334 -6.12675 0.27231 -5.97608 0.16574 1 335 -6.09462 0.25465 -5.88552 0.09521 1 336 -6.02727 0.20756 -5.85979 0.07871 1 337 -6.00993 0.19371 -5.83327 0.06389 No gap Forces in eV/Ang: 0 O 0.00762 0.00766 -0.34439 1 O 0.00180 0.00139 0.42292 2 O -0.47597 -0.00380 -0.67325 3 O 0.47165 -0.00144 -0.66957 4 O 0.00193 -0.00413 -0.07418 5 O -0.00905 0.01754 0.56333 6 O -0.02201 0.00078 -0.05681 7 O 0.01657 0.01371 -0.06513 8 O -0.00751 0.05834 -0.03058 9 O -0.02250 -0.00295 0.01976 10 O 0.02398 0.01327 -0.03524 11 O -0.01232 0.01843 -0.02966 12 O -0.03978 0.01635 0.22343 13 O 0.03161 -0.05150 -0.02801 14 O 0.00973 0.00134 -0.33003 15 O -0.00184 0.00309 0.38820 16 O -0.47551 0.00147 -0.67255 17 O 0.48120 0.00034 -0.67147 18 O -0.00674 -0.01601 -0.05764 19 O -0.02758 -0.06483 0.32189 20 O -0.05373 -0.00234 -0.06267 21 O 0.04874 -0.00173 -0.06020 22 O 0.04917 0.00397 0.03419 23 O 0.02986 -0.03518 0.01544 24 O 0.00017 -0.00226 -0.02832 25 O -0.01394 -0.00755 -0.02429 26 O 0.07188 -0.00127 0.00332 27 O -0.04945 0.02251 0.04819 28 O 0.00005 -0.01644 -0.35028 29 O -0.00169 0.00155 0.38411 30 O -0.46837 0.00060 -0.67390 31 O 0.46529 0.00151 -0.67170 32 O -0.00616 0.02355 -0.05798 33 O -0.00632 -0.00194 0.54507 34 O -0.01723 -0.00891 -0.06013 35 O 0.01584 -0.01697 -0.06670 36 O -0.01228 -0.09237 -0.00822 37 O 0.01240 0.04546 0.03425 38 O -0.02833 0.00900 -0.00273 39 O 0.03401 0.02518 -0.00927 40 O 0.04221 -0.21866 0.03562 41 O 0.00988 -0.01217 0.04015 42 O -0.08313 0.06058 0.02663 43 O -0.00014 0.00005 1.52566 44 O -0.00061 0.00367 1.51211 45 O 0.00174 -0.00317 1.51194 46 Ru 0.00506 0.00077 1.65026 47 Ru 0.00311 0.00837 -2.45906 48 Ru -0.01061 -0.01272 0.11753 49 Ru -0.02159 0.02583 -0.30593 50 Ru -0.01896 -0.00297 -0.04756 51 Ru 0.02174 0.01219 0.00217 52 Ru 0.05223 0.07703 0.05173 53 Ru -0.10955 0.23590 -0.05407 54 Ru 0.00003 0.00456 1.65368 55 Ru -0.00860 0.00076 -2.44070 56 Ru 0.01813 -0.02854 0.25212 57 Ru -0.00231 0.04599 -0.26143 58 Ru -0.01972 0.01430 0.00080 59 Ru 0.02936 -0.01705 0.00624 60 Ru 0.03807 -0.17596 -0.03807 61 Ru 0.00024 -0.00745 1.65702 62 Ru -0.00150 -0.01062 -2.45592 63 Ru 0.01856 0.02794 0.26541 64 Ru -0.02995 -0.06800 -0.31000 65 Ru -0.02245 0.04832 -0.01537 66 Ru 0.01754 0.00071 0.00050 67 O 0.03353 -0.01382 0.00504 68 Ni 0.06567 0.15942 -0.00431 69 Ni 0.08053 -0.03243 -0.00982 70 O -0.08824 -0.11406 0.05974 71 Ni 0.00112 -0.08203 0.08360 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O O ORu O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196012 -0.003356 20.150609 ( 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 0.057507 0.038349 23.346402 ( 0.0000, 0.0000, 0.0000) 9 O 3.208098 0.000608 22.686024 ( 0.0000, 0.0000, 0.0000) 10 O 1.234330 1.562472 21.414836 ( 0.0000, 0.0000, 0.0000) 11 O 5.148707 1.546387 21.417710 ( 0.0000, 0.0000, 0.0000) 12 O 0.121557 0.063099 25.856121 ( 0.0000, 0.0000, 0.0000) 13 O 4.489525 1.454958 24.804159 ( 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 3.197045 3.104759 20.159173 ( 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 -0.047296 3.133883 23.394488 ( 0.0000, 0.0000, 0.0000) 23 O 3.165967 3.096181 22.595470 ( 0.0000, 0.0000, 0.0000) 24 O 1.233961 4.654157 21.406491 ( 0.0000, 0.0000, 0.0000) 25 O 5.149378 4.654955 21.416817 ( 0.0000, 0.0000, 0.0000) 26 O 0.050171 3.152150 25.785933 ( 0.0000, 0.0000, 0.0000) 27 O 4.198137 4.647754 24.816683 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196785 6.216215 20.160048 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.030620 6.161272 23.392748 ( 0.0000, 0.0000, 0.0000) 37 O 3.168749 6.220802 22.592932 ( 0.0000, 0.0000, 0.0000) 38 O 1.241760 7.758479 21.423164 ( 0.0000, 0.0000, 0.0000) 39 O 5.146326 7.765496 21.425847 ( 0.0000, 0.0000, 0.0000) 40 O 0.172076 6.066173 25.837995 ( 0.0000, 0.0000, 0.0000) 41 O 4.503219 7.833258 24.783705 ( 0.0000, 0.0000, 0.0000) 42 O 2.048998 7.797187 24.743220 ( 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 -0.004553 -0.005041 21.441294 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189224 1.513458 21.441191 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.262530 -0.048305 25.138338 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.075287 1.474829 24.702045 ( 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 -0.006864 3.107849 21.432077 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187761 4.659547 21.402420 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.302686 4.700622 24.779109 ( 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 -0.003879 6.206130 21.454087 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190234 7.804970 21.442836 ( 0.0000, 0.0000, 0.0000) 67 O 3.184385 -0.018136 26.811478 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.252511 6.314194 24.478878 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.264630 2.982930 24.480849 ( 0.0000, 0.0000, 2.8000) 70 O 2.052882 1.510611 24.768509 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.080376 7.807135 24.669112 ( 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 22:21:18 -3.02 +inf -507.683110 2 1 +3.5089 iter: 2 22:22:21 -3.54 -3.13 -508.014008 3 1 +3.7362 iter: 3 22:23:24 -3.67 -2.32 -507.682713 3 1 +3.6241 iter: 4 22:24:28 -4.25 -3.16 -507.672932 3 1 +3.5508 iter: 5 22:25:31 -4.97 -3.53 -507.673690 3 1 +3.5653 iter: 6 22:26:33 -5.26 -3.39 -507.672825 2 1 +3.5623 iter: 7 22:27:36 -5.35 -3.60 -507.673791 2 1 +3.5592 iter: 8 22:28:39 -5.75 -3.90 -507.673587 2 1 +3.5535 iter: 9 22:29:42 -5.76 -3.95 -507.673691 2 1 +3.5544 iter: 10 22:30:45 -5.63 -4.13 -507.673204 2 1 +3.5518 iter: 11 22:31:49 -6.22 -4.22 -507.673450 2 1 +3.5537 iter: 12 22:32:51 -6.64 -4.28 -507.674136 2 1 +3.5448 iter: 13 22:33:54 -6.52 -3.92 -507.673390 2 1 +3.5499 iter: 14 22:34:57 -7.08 -4.37 -507.673600 2 1 +3.5512 iter: 15 22:36:00 -7.26 -4.57 -507.673809 2 1 +3.5522 iter: 16 22:37:03 -7.65 -4.65 -507.673674 2 1 +3.5508 Converged after 16 iterations. Dipole moment: (-63.392006, -51.698634, -0.215874) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.543997) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000195) 1 O ( 0.000000, 0.000000, 0.026415) 2 O ( 0.000000, 0.000000, -0.008231) 3 O ( 0.000000, 0.000000, -0.008220) 4 O ( 0.000000, 0.000000, -0.019188) 5 O ( 0.000000, 0.000000, 0.001713) 6 O ( 0.000000, 0.000000, -0.000757) 7 O ( 0.000000, 0.000000, -0.000510) 8 O ( 0.000000, 0.000000, 0.033984) 9 O ( 0.000000, 0.000000, -0.006928) 10 O ( 0.000000, 0.000000, 0.005080) 11 O ( 0.000000, 0.000000, -0.000876) 12 O ( 0.000000, 0.000000, -0.194481) 13 O ( 0.000000, 0.000000, 0.077446) 14 O ( 0.000000, 0.000000, 0.000159) 15 O ( 0.000000, 0.000000, 0.024579) 16 O ( 0.000000, 0.000000, -0.009178) 17 O ( 0.000000, 0.000000, -0.008854) 18 O ( 0.000000, 0.000000, -0.005864) 19 O ( 0.000000, 0.000000, -0.004624) 20 O ( 0.000000, 0.000000, -0.001224) 21 O ( 0.000000, 0.000000, -0.000811) 22 O ( 0.000000, 0.000000, 0.009612) 23 O ( 0.000000, 0.000000, 0.058855) 24 O ( 0.000000, 0.000000, -0.004097) 25 O ( 0.000000, 0.000000, 0.002124) 26 O ( 0.000000, 0.000000, -0.039914) 27 O ( 0.000000, 0.000000, 0.007689) 28 O ( 0.000000, 0.000000, -0.001154) 29 O ( 0.000000, 0.000000, 0.024721) 30 O ( 0.000000, 0.000000, -0.008339) 31 O ( 0.000000, 0.000000, -0.008374) 32 O ( 0.000000, 0.000000, -0.005767) 33 O ( 0.000000, 0.000000, -0.000561) 34 O ( 0.000000, 0.000000, -0.000546) 35 O ( 0.000000, 0.000000, -0.000670) 36 O ( 0.000000, 0.000000, 0.019191) 37 O ( 0.000000, 0.000000, 0.053257) 38 O ( 0.000000, 0.000000, 0.000336) 39 O ( 0.000000, 0.000000, -0.002655) 40 O ( 0.000000, 0.000000, -0.098818) 41 O ( 0.000000, 0.000000, 0.103140) 42 O ( 0.000000, 0.000000, 0.057808) 43 O ( 0.000000, 0.000000, 0.137290) 44 O ( 0.000000, 0.000000, 0.138426) 45 O ( 0.000000, 0.000000, 0.137867) 46 Ru ( 0.000000, 0.000000, -0.117266) 47 Ru ( 0.000000, 0.000000, 0.561425) 48 Ru ( 0.000000, 0.000000, -0.058679) 49 Ru ( 0.000000, 0.000000, 0.013160) 50 Ru ( 0.000000, 0.000000, -0.032269) 51 Ru ( 0.000000, 0.000000, -0.096013) 52 Ru ( 0.000000, 0.000000, -0.000307) 53 Ru ( 0.000000, 0.000000, -0.615946) 54 Ru ( 0.000000, 0.000000, -0.127187) 55 Ru ( 0.000000, 0.000000, 0.572049) 56 Ru ( 0.000000, 0.000000, -0.071361) 57 Ru ( 0.000000, 0.000000, -0.007272) 58 Ru ( 0.000000, 0.000000, 0.175142) 59 Ru ( 0.000000, 0.000000, -0.126276) 60 Ru ( 0.000000, 0.000000, -0.656255) 61 Ru ( 0.000000, 0.000000, -0.138141) 62 Ru ( 0.000000, 0.000000, 0.558960) 63 Ru ( 0.000000, 0.000000, -0.069882) 64 Ru ( 0.000000, 0.000000, 0.028488) 65 Ru ( 0.000000, 0.000000, 0.059796) 66 Ru ( 0.000000, 0.000000, -0.079584) 67 O ( 0.000000, 0.000000, -0.043136) 68 Ni ( 0.000000, 0.000000, 1.155248) 69 Ni ( 0.000000, 0.000000, 1.183252) 70 O ( 0.000000, 0.000000, 0.039234) 71 Ni ( 0.000000, 0.000000, 0.779955) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +400.275386 Potential: -547.475514 External: +0.000000 XC: -382.925710 Entropy (-ST): -1.600543 Local: +23.252436 -------------------------- Free energy: -508.473945 Extrapolated: -507.673674 Dipole-layer corrected work functions: 5.649478, 6.304420 eV Spin contamination: 3.152944 electrons Fermi level: -5.97695 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.17393 0.29253 -5.93422 0.13159 0 335 -6.13627 0.27702 -5.91122 0.11379 0 336 -6.06442 0.23524 -5.88247 0.09331 0 337 -5.99927 0.18519 -5.85028 0.07327 1 334 -6.12698 0.27254 -5.97637 0.16618 1 335 -6.09447 0.25469 -5.88492 0.09497 1 336 -6.02892 0.20902 -5.85909 0.07844 1 337 -6.01338 0.19669 -5.83316 0.06396 No gap Forces in eV/Ang: 0 O 0.00754 0.00832 -0.34313 1 O 0.00152 0.00160 0.42252 2 O -0.47601 -0.00406 -0.67299 3 O 0.47185 -0.00164 -0.66935 4 O -0.00288 -0.00752 -0.06428 5 O -0.00906 0.01607 0.55788 6 O -0.02102 0.00202 -0.05789 7 O 0.01556 0.01442 -0.06572 8 O -0.00833 0.04624 -0.00671 9 O -0.02290 0.00080 -0.00461 10 O 0.02141 0.01808 -0.03596 11 O -0.01060 0.02360 -0.03136 12 O -0.05409 -0.01339 0.20321 13 O 0.07923 -0.06078 -0.01097 14 O 0.00972 0.00180 -0.32904 15 O -0.00185 0.00387 0.38661 16 O -0.47540 0.00134 -0.67222 17 O 0.48118 0.00024 -0.67123 18 O -0.00773 -0.01780 -0.05581 19 O -0.02975 -0.06497 0.32369 20 O -0.05420 -0.00241 -0.06269 21 O 0.04946 -0.00163 -0.06014 22 O 0.04172 -0.00581 0.04928 23 O 0.01675 -0.03579 0.05119 24 O -0.00092 0.00048 -0.02550 25 O -0.01197 -0.00666 -0.02499 26 O 0.06998 -0.02571 -0.02490 27 O -0.11140 0.01638 0.02692 28 O -0.00018 -0.01740 -0.34883 29 O -0.00186 0.00061 0.38221 30 O -0.46825 0.00104 -0.67362 31 O 0.46524 0.00185 -0.67139 32 O -0.00793 0.02710 -0.05411 33 O -0.00790 0.00031 0.53953 34 O -0.01603 -0.01021 -0.06106 35 O 0.01457 -0.01776 -0.06691 36 O -0.01429 -0.09322 -0.00879 37 O 0.00902 0.04778 0.06187 38 O -0.02221 0.01396 -0.00040 39 O 0.02522 0.03152 -0.01205 40 O 0.04027 -0.17655 0.02674 41 O 0.00171 0.00823 0.05472 42 O -0.03630 0.01845 0.03490 43 O -0.00026 0.00033 1.52663 44 O -0.00049 0.00300 1.51352 45 O 0.00187 -0.00277 1.51343 46 Ru 0.00499 0.00131 1.65058 47 Ru 0.00299 0.00907 -2.45929 48 Ru -0.00962 -0.01304 0.09888 49 Ru -0.02137 0.02881 -0.30700 50 Ru -0.01245 -0.02844 -0.04229 51 Ru 0.01692 0.00930 0.02167 52 Ru 0.07537 0.05411 -0.00493 53 Ru -0.16210 0.22465 -0.04439 54 Ru -0.00006 0.00466 1.65475 55 Ru -0.00873 0.00029 -2.43804 56 Ru 0.01818 -0.03151 0.24550 57 Ru -0.00130 0.04398 -0.26066 58 Ru -0.00986 0.00781 -0.03075 59 Ru 0.03958 -0.01445 0.04214 60 Ru 0.07051 -0.14162 -0.02999 61 Ru 0.00007 -0.00810 1.65766 62 Ru -0.00143 -0.01087 -2.45577 63 Ru 0.01924 0.03116 0.26025 64 Ru -0.02907 -0.06872 -0.30895 65 Ru -0.01269 0.05332 -0.00928 66 Ru 0.01613 0.00142 0.01072 67 O 0.03203 -0.01573 0.06322 68 Ni 0.05963 0.10982 -0.03517 69 Ni 0.07565 0.03764 -0.04247 70 O -0.07026 -0.08574 0.05461 71 Ni -0.02883 -0.03207 0.08609 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O ORu O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.196371 -0.003531 20.146539 ( 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 0.056322 0.043557 23.344164 ( 0.0000, 0.0000, 0.0000) 9 O 3.207141 0.000308 22.687720 ( 0.0000, 0.0000, 0.0000) 10 O 1.235490 1.563106 21.412601 ( 0.0000, 0.0000, 0.0000) 11 O 5.148078 1.547407 21.415848 ( 0.0000, 0.0000, 0.0000) 12 O 0.118546 0.068885 25.865623 ( 0.0000, 0.0000, 0.0000) 13 O 4.488728 1.453566 24.802049 ( 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 3.196936 3.104255 20.157120 ( 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 -0.044116 3.134449 23.395321 ( 0.0000, 0.0000, 0.0000) 23 O 3.168671 3.094507 22.594532 ( 0.0000, 0.0000, 0.0000) 24 O 1.234048 4.654210 21.404662 ( 0.0000, 0.0000, 0.0000) 25 O 5.148608 4.654779 21.415370 ( 0.0000, 0.0000, 0.0000) 26 O 0.055207 3.152035 25.788756 ( 0.0000, 0.0000, 0.0000) 27 O 4.199656 4.650518 24.821897 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196780 6.216994 20.158159 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.031796 6.155665 23.392118 ( 0.0000, 0.0000, 0.0000) 37 O 3.170733 6.222983 22.592402 ( 0.0000, 0.0000, 0.0000) 38 O 1.240242 7.759117 21.422899 ( 0.0000, 0.0000, 0.0000) 39 O 5.148018 7.767075 21.425223 ( 0.0000, 0.0000, 0.0000) 40 O 0.174629 6.052092 25.840007 ( 0.0000, 0.0000, 0.0000) 41 O 4.505497 7.833884 24.786421 ( 0.0000, 0.0000, 0.0000) 42 O 2.042598 7.803832 24.745526 ( 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 -0.004893 -0.003470 21.439185 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189960 1.512321 21.439705 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.262822 -0.046435 25.140116 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.072369 1.478878 24.701587 ( 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 -0.007251 3.108423 21.431728 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188121 4.659197 21.401249 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.302191 4.692331 24.775583 ( 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 -0.004646 6.207005 21.453210 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190618 7.806537 21.441858 ( 0.0000, 0.0000, 0.0000) 67 O 3.187164 -0.018673 26.813213 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.255691 6.326223 24.480236 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.267400 2.976994 24.481954 ( 0.0000, 0.0000, 2.8000) 70 O 2.048499 1.503364 24.772378 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.081317 7.801951 24.674987 ( 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 22:39:19 -2.49 +inf -507.707069 3 1 +3.6321 iter: 2 22:40:23 -3.15 -3.05 -508.110512 3 1 +3.7779 iter: 3 22:41:26 -3.41 -2.27 -507.703270 3 1 +3.5973 iter: 4 22:42:29 -3.98 -2.92 -507.689657 3 1 +3.6522 iter: 5 22:43:32 -4.50 -3.21 -507.689656 3 1 +3.6079 iter: 6 22:44:35 -4.87 -3.13 -507.685312 3 1 +3.6196 iter: 7 22:45:38 -5.18 -3.43 -507.685345 2 1 +3.6067 iter: 8 22:46:41 -5.47 -3.71 -507.685184 2 1 +3.6004 iter: 9 22:47:44 -5.40 -3.76 -507.685170 2 1 +3.6100 iter: 10 22:48:47 -5.23 -3.74 -507.685538 3 1 +3.5950 iter: 11 22:49:49 -5.60 -3.81 -507.684885 2 1 +3.6003 iter: 12 22:50:52 -6.13 -4.10 -507.685389 2 1 +3.6030 iter: 13 22:51:55 -6.32 -4.22 -507.684909 2 1 +3.6012 iter: 14 22:52:58 -6.73 -4.07 -507.685276 2 1 +3.6026 iter: 15 22:54:01 -7.11 -4.35 -507.685308 2 1 +3.6033 iter: 16 22:55:03 -6.86 -4.32 -507.685534 2 1 +3.5974 iter: 17 22:56:06 -6.80 -4.17 -507.685390 2 1 +3.6030 iter: 18 22:57:09 -7.14 -4.35 -507.685645 2 1 +3.6041 iter: 19 22:58:12 -7.27 -4.67 -507.685658 2 1 +3.6040 iter: 20 22:59:15 -7.31 -4.64 -507.685931 2 1 +3.6045 iter: 21 23:00:18 -7.44 -4.58 -507.685827 2 1 +3.6043 Converged after 21 iterations. Dipole moment: (-63.485112, -52.468641, -0.219837) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.599020) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000216) 1 O ( 0.000000, 0.000000, 0.026582) 2 O ( 0.000000, 0.000000, -0.008876) 3 O ( 0.000000, 0.000000, -0.008855) 4 O ( 0.000000, 0.000000, -0.019839) 5 O ( 0.000000, 0.000000, 0.001940) 6 O ( 0.000000, 0.000000, -0.000772) 7 O ( 0.000000, 0.000000, -0.000506) 8 O ( 0.000000, 0.000000, 0.035743) 9 O ( 0.000000, 0.000000, -0.006859) 10 O ( 0.000000, 0.000000, 0.005162) 11 O ( 0.000000, 0.000000, -0.000825) 12 O ( 0.000000, 0.000000, -0.199574) 13 O ( 0.000000, 0.000000, 0.078556) 14 O ( 0.000000, 0.000000, -0.000062) 15 O ( 0.000000, 0.000000, 0.024576) 16 O ( 0.000000, 0.000000, -0.009642) 17 O ( 0.000000, 0.000000, -0.009327) 18 O ( 0.000000, 0.000000, -0.005720) 19 O ( 0.000000, 0.000000, -0.004466) 20 O ( 0.000000, 0.000000, -0.001249) 21 O ( 0.000000, 0.000000, -0.000830) 22 O ( 0.000000, 0.000000, 0.009124) 23 O ( 0.000000, 0.000000, 0.060012) 24 O ( 0.000000, 0.000000, -0.004111) 25 O ( 0.000000, 0.000000, 0.002438) 26 O ( 0.000000, 0.000000, -0.040723) 27 O ( 0.000000, 0.000000, 0.007038) 28 O ( 0.000000, 0.000000, -0.001359) 29 O ( 0.000000, 0.000000, 0.024743) 30 O ( 0.000000, 0.000000, -0.008974) 31 O ( 0.000000, 0.000000, -0.009024) 32 O ( 0.000000, 0.000000, -0.005623) 33 O ( 0.000000, 0.000000, -0.000518) 34 O ( 0.000000, 0.000000, -0.000534) 35 O ( 0.000000, 0.000000, -0.000663) 36 O ( 0.000000, 0.000000, 0.021176) 37 O ( 0.000000, 0.000000, 0.053969) 38 O ( 0.000000, 0.000000, 0.000626) 39 O ( 0.000000, 0.000000, -0.002479) 40 O ( 0.000000, 0.000000, -0.100433) 41 O ( 0.000000, 0.000000, 0.106359) 42 O ( 0.000000, 0.000000, 0.060213) 43 O ( 0.000000, 0.000000, 0.138155) 44 O ( 0.000000, 0.000000, 0.139005) 45 O ( 0.000000, 0.000000, 0.138378) 46 Ru ( 0.000000, 0.000000, -0.129691) 47 Ru ( 0.000000, 0.000000, 0.566747) 48 Ru ( 0.000000, 0.000000, -0.058890) 49 Ru ( 0.000000, 0.000000, 0.014010) 50 Ru ( 0.000000, 0.000000, -0.025053) 51 Ru ( 0.000000, 0.000000, -0.097483) 52 Ru ( 0.000000, 0.000000, 0.000122) 53 Ru ( 0.000000, 0.000000, -0.627535) 54 Ru ( 0.000000, 0.000000, -0.133196) 55 Ru ( 0.000000, 0.000000, 0.573466) 56 Ru ( 0.000000, 0.000000, -0.073278) 57 Ru ( 0.000000, 0.000000, -0.006852) 58 Ru ( 0.000000, 0.000000, 0.175604) 59 Ru ( 0.000000, 0.000000, -0.119383) 60 Ru ( 0.000000, 0.000000, -0.670440) 61 Ru ( 0.000000, 0.000000, -0.144265) 62 Ru ( 0.000000, 0.000000, 0.563738) 63 Ru ( 0.000000, 0.000000, -0.071477) 64 Ru ( 0.000000, 0.000000, 0.028957) 65 Ru ( 0.000000, 0.000000, 0.065029) 66 Ru ( 0.000000, 0.000000, -0.087833) 67 O ( 0.000000, 0.000000, -0.044453) 68 Ni ( 0.000000, 0.000000, 1.176339) 69 Ni ( 0.000000, 0.000000, 1.199513) 70 O ( 0.000000, 0.000000, 0.040073) 71 Ni ( 0.000000, 0.000000, 0.824833) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +400.864979 Potential: -547.947831 External: +0.000000 XC: -383.058107 Entropy (-ST): -1.596671 Local: +23.253468 -------------------------- Free energy: -508.484162 Extrapolated: -507.685827 Dipole-layer corrected work functions: 5.649524, 6.316490 eV Spin contamination: 3.219657 electrons Fermi level: -5.98301 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.18175 0.29316 -5.94083 0.13203 0 335 -6.14391 0.27776 -5.91749 0.11394 0 336 -6.07181 0.23616 -5.88720 0.09242 0 337 -6.00988 0.18892 -5.85448 0.07222 1 334 -6.13483 0.27343 -5.98274 0.16644 1 335 -6.10088 0.25491 -5.89050 0.09464 1 336 -6.03757 0.21104 -5.86500 0.07835 1 337 -6.02522 0.20133 -5.83954 0.06412 Gap: 0.000 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=334, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00734 0.01079 -0.34393 1 O 0.00134 0.00117 0.41936 2 O -0.47567 -0.00443 -0.67340 3 O 0.47182 -0.00188 -0.66989 4 O -0.00974 -0.00913 -0.03205 5 O -0.00994 0.01254 0.54119 6 O -0.01799 0.00332 -0.06002 7 O 0.01246 0.01517 -0.06804 8 O -0.00998 0.03378 0.02363 9 O -0.01431 0.00913 -0.02460 10 O 0.00002 0.01543 -0.02359 11 O -0.00077 0.02111 -0.01959 12 O -0.04077 0.01602 0.05751 13 O 0.07169 -0.01460 0.01113 14 O 0.01007 0.00299 -0.32871 15 O -0.00155 0.00485 0.38404 16 O -0.47520 0.00157 -0.67259 17 O 0.48105 0.00046 -0.67159 18 O -0.00339 -0.00970 -0.00231 19 O -0.03453 -0.06382 0.31721 20 O -0.05438 -0.00238 -0.06309 21 O 0.04941 -0.00129 -0.06090 22 O 0.02502 -0.01893 0.02304 23 O -0.00099 -0.02956 0.06117 24 O 0.00133 0.00640 -0.00844 25 O -0.00032 -0.00089 -0.01476 26 O 0.06419 -0.06604 -0.02522 27 O -0.11156 0.00830 0.00380 28 O -0.00017 -0.01986 -0.34955 29 O -0.00188 -0.00008 0.37892 30 O -0.46767 0.00129 -0.67389 31 O 0.46473 0.00196 -0.67164 32 O -0.00513 0.01634 0.00332 33 O -0.01043 0.00904 0.53061 34 O -0.01232 -0.01168 -0.06378 35 O 0.01089 -0.01865 -0.06934 36 O -0.01857 -0.07029 -0.00834 37 O 0.00654 0.04121 0.06201 38 O -0.00122 0.01421 0.00087 39 O -0.00667 0.02974 -0.01268 40 O 0.04168 -0.15021 -0.02120 41 O -0.00264 0.01430 0.05960 42 O 0.06109 -0.02923 0.05044 43 O -0.00032 0.00047 1.52623 44 O -0.00041 0.00265 1.51319 45 O 0.00197 -0.00257 1.51330 46 Ru 0.00489 0.00158 1.64842 47 Ru 0.00260 0.00970 -2.46277 48 Ru -0.00839 -0.01338 0.07210 49 Ru -0.02071 0.03218 -0.31044 50 Ru 0.00899 -0.00706 -0.00416 51 Ru 0.00352 0.01063 0.02532 52 Ru -0.01494 0.03448 0.00738 53 Ru -0.08523 -0.03493 0.06908 54 Ru -0.00026 0.00519 1.65391 55 Ru -0.00895 0.00031 -2.43867 56 Ru 0.01711 -0.03359 0.23298 57 Ru 0.00037 0.04195 -0.26116 58 Ru 0.01442 0.00411 -0.06858 59 Ru 0.02800 0.00253 0.03466 60 Ru 0.01873 -0.02686 0.01035 61 Ru -0.00019 -0.00896 1.65614 62 Ru -0.00143 -0.01153 -2.45858 63 Ru 0.01899 0.03413 0.25133 64 Ru -0.02868 -0.07240 -0.31060 65 Ru 0.00485 0.01435 0.00012 66 Ru 0.00567 -0.01291 0.01341 67 O 0.03128 -0.00827 0.07241 68 Ni 0.04556 0.03522 -0.04789 69 Ni 0.03495 0.06368 -0.04255 70 O 0.01058 -0.01002 0.03429 71 Ni -0.05065 0.05226 0.08937 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O ORu O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.196419 -0.003789 20.143570 ( 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 0.055402 0.047389 23.343210 ( 0.0000, 0.0000, 0.0000) 9 O 3.206346 0.000298 22.688372 ( 0.0000, 0.0000, 0.0000) 10 O 1.236122 1.563731 21.410866 ( 0.0000, 0.0000, 0.0000) 11 O 5.147712 1.548369 21.414415 ( 0.0000, 0.0000, 0.0000) 12 O 0.116091 0.073065 25.871903 ( 0.0000, 0.0000, 0.0000) 13 O 4.489198 1.452719 24.800951 ( 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 3.196837 3.103824 20.156053 ( 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 -0.041753 3.134466 23.396040 ( 0.0000, 0.0000, 0.0000) 23 O 3.170317 3.092995 22.594873 ( 0.0000, 0.0000, 0.0000) 24 O 1.234140 4.654370 21.403444 ( 0.0000, 0.0000, 0.0000) 25 O 5.148168 4.654680 21.414268 ( 0.0000, 0.0000, 0.0000) 26 O 0.059427 3.150754 25.790222 ( 0.0000, 0.0000, 0.0000) 27 O 4.199003 4.652390 24.825213 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196712 6.217687 20.157302 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.032860 6.151084 23.391587 ( 0.0000, 0.0000, 0.0000) 37 O 3.172092 6.225000 22.592991 ( 0.0000, 0.0000, 0.0000) 38 O 1.239348 7.759738 21.422744 ( 0.0000, 0.0000, 0.0000) 39 O 5.148844 7.768532 21.424626 ( 0.0000, 0.0000, 0.0000) 40 O 0.176942 6.040699 25.840711 ( 0.0000, 0.0000, 0.0000) 41 O 4.506899 7.834471 24.789092 ( 0.0000, 0.0000, 0.0000) 42 O 2.039893 7.807443 24.747865 ( 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 -0.004872 -0.002391 21.437961 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190431 1.511796 21.439130 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.262206 -0.044701 25.141665 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.069706 1.479559 24.702987 ( 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 -0.007167 3.108857 21.430290 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188714 4.659097 21.400915 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.301949 4.687122 24.773707 ( 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 -0.004995 6.207574 21.452684 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190905 7.807237 21.441438 ( 0.0000, 0.0000, 0.0000) 67 O 3.189440 -0.019104 26.815308 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.258400 6.334201 24.480352 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.269532 2.974172 24.482068 ( 0.0000, 0.0000, 2.8000) 70 O 2.046254 1.498913 24.775300 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.081070 7.799791 24.680184 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:02:34 -2.84 +inf -507.698053 2 1 +3.6704 iter: 2 23:03:37 -3.55 -3.24 -507.854297 3 1 +3.5266 iter: 3 23:04:45 -3.84 -2.51 -507.687131 3 1 +3.6205 iter: 4 23:05:48 -4.32 -3.25 -507.692128 3 1 +3.6245 iter: 5 23:06:51 -4.80 -3.28 -507.692517 3 1 +3.6643 iter: 6 23:07:53 -5.17 -3.42 -507.691292 3 1 +3.6423 iter: 7 23:08:56 -5.58 -3.81 -507.691235 2 1 +3.6393 iter: 8 23:09:59 -5.78 -3.85 -507.690987 2 1 +3.6463 iter: 9 23:11:02 -5.62 -3.77 -507.692276 2 1 +3.6409 iter: 10 23:12:04 -5.72 -3.72 -507.690848 2 1 +3.6398 iter: 11 23:13:07 -5.98 -4.25 -507.691220 2 1 +3.6433 iter: 12 23:14:10 -6.32 -4.27 -507.690897 2 1 +3.6443 iter: 13 23:15:13 -6.75 -4.24 -507.691211 2 1 +3.6465 iter: 14 23:16:15 -7.10 -4.47 -507.691159 2 1 +3.6434 iter: 15 23:17:19 -7.36 -4.45 -507.691114 2 1 +3.6461 iter: 16 23:18:21 -7.34 -4.40 -507.691265 2 1 +3.6470 iter: 17 23:19:24 -7.18 -4.68 -507.691371 2 1 +3.6476 iter: 18 23:20:27 -7.32 -4.85 -507.691402 2 1 +3.6482 iter: 19 23:21:29 -7.45 -4.96 -507.691519 2 1 +3.6498 Converged after 19 iterations. Dipole moment: (-63.535744, -53.036729, -0.221490) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.644096) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000479) 1 O ( 0.000000, 0.000000, 0.026693) 2 O ( 0.000000, 0.000000, -0.009188) 3 O ( 0.000000, 0.000000, -0.009152) 4 O ( 0.000000, 0.000000, -0.020314) 5 O ( 0.000000, 0.000000, 0.002030) 6 O ( 0.000000, 0.000000, -0.000764) 7 O ( 0.000000, 0.000000, -0.000479) 8 O ( 0.000000, 0.000000, 0.037653) 9 O ( 0.000000, 0.000000, -0.007099) 10 O ( 0.000000, 0.000000, 0.005205) 11 O ( 0.000000, 0.000000, -0.000829) 12 O ( 0.000000, 0.000000, -0.201922) 13 O ( 0.000000, 0.000000, 0.078846) 14 O ( 0.000000, 0.000000, -0.000198) 15 O ( 0.000000, 0.000000, 0.024564) 16 O ( 0.000000, 0.000000, -0.009820) 17 O ( 0.000000, 0.000000, -0.009514) 18 O ( 0.000000, 0.000000, -0.005673) 19 O ( 0.000000, 0.000000, -0.004359) 20 O ( 0.000000, 0.000000, -0.001261) 21 O ( 0.000000, 0.000000, -0.000831) 22 O ( 0.000000, 0.000000, 0.008821) 23 O ( 0.000000, 0.000000, 0.060706) 24 O ( 0.000000, 0.000000, -0.004061) 25 O ( 0.000000, 0.000000, 0.002576) 26 O ( 0.000000, 0.000000, -0.040209) 27 O ( 0.000000, 0.000000, 0.007075) 28 O ( 0.000000, 0.000000, -0.001454) 29 O ( 0.000000, 0.000000, 0.024742) 30 O ( 0.000000, 0.000000, -0.009284) 31 O ( 0.000000, 0.000000, -0.009340) 32 O ( 0.000000, 0.000000, -0.005599) 33 O ( 0.000000, 0.000000, -0.000478) 34 O ( 0.000000, 0.000000, -0.000505) 35 O ( 0.000000, 0.000000, -0.000631) 36 O ( 0.000000, 0.000000, 0.022379) 37 O ( 0.000000, 0.000000, 0.054299) 38 O ( 0.000000, 0.000000, 0.000875) 39 O ( 0.000000, 0.000000, -0.002339) 40 O ( 0.000000, 0.000000, -0.100721) 41 O ( 0.000000, 0.000000, 0.108411) 42 O ( 0.000000, 0.000000, 0.061638) 43 O ( 0.000000, 0.000000, 0.138294) 44 O ( 0.000000, 0.000000, 0.138999) 45 O ( 0.000000, 0.000000, 0.138332) 46 Ru ( 0.000000, 0.000000, -0.136612) 47 Ru ( 0.000000, 0.000000, 0.568367) 48 Ru ( 0.000000, 0.000000, -0.058030) 49 Ru ( 0.000000, 0.000000, 0.014313) 50 Ru ( 0.000000, 0.000000, -0.018545) 51 Ru ( 0.000000, 0.000000, -0.099740) 52 Ru ( 0.000000, 0.000000, -0.000173) 53 Ru ( 0.000000, 0.000000, -0.631726) 54 Ru ( 0.000000, 0.000000, -0.135158) 55 Ru ( 0.000000, 0.000000, 0.572929) 56 Ru ( 0.000000, 0.000000, -0.074348) 57 Ru ( 0.000000, 0.000000, -0.006906) 58 Ru ( 0.000000, 0.000000, 0.174976) 59 Ru ( 0.000000, 0.000000, -0.114565) 60 Ru ( 0.000000, 0.000000, -0.678031) 61 Ru ( 0.000000, 0.000000, -0.146490) 62 Ru ( 0.000000, 0.000000, 0.564859) 63 Ru ( 0.000000, 0.000000, -0.072050) 64 Ru ( 0.000000, 0.000000, 0.028698) 65 Ru ( 0.000000, 0.000000, 0.070196) 66 Ru ( 0.000000, 0.000000, -0.095456) 67 O ( 0.000000, 0.000000, -0.045485) 68 Ni ( 0.000000, 0.000000, 1.187396) 69 Ni ( 0.000000, 0.000000, 1.208163) 70 O ( 0.000000, 0.000000, 0.040680) 71 Ni ( 0.000000, 0.000000, 0.858550) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +401.329064 Potential: -548.325549 External: +0.000000 XC: -383.152461 Entropy (-ST): -1.594675 Local: +23.254764 -------------------------- Free energy: -508.488857 Extrapolated: -507.691519 Dipole-layer corrected work functions: 5.649381, 6.321363 eV Spin contamination: 3.248659 electrons Fermi level: -5.98537 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.18512 0.29351 -5.94273 0.13166 0 335 -6.14696 0.27808 -5.91997 0.11403 0 336 -6.07559 0.23713 -5.88827 0.09156 0 337 -6.01611 0.19208 -5.85517 0.07128 1 334 -6.13899 0.27430 -5.98522 0.16654 1 335 -6.10327 0.25492 -5.89254 0.09442 1 336 -6.04111 0.21195 -5.86750 0.07843 1 337 -6.03260 0.20530 -5.84196 0.06415 Gap: 0.003 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=334, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00719 0.01265 -0.34369 1 O 0.00139 0.00100 0.41604 2 O -0.47512 -0.00474 -0.67318 3 O 0.47150 -0.00212 -0.66977 4 O -0.01067 -0.00497 -0.01367 5 O -0.00975 0.01033 0.53505 6 O -0.01620 0.00422 -0.06269 7 O 0.01070 0.01585 -0.07069 8 O -0.02075 0.03900 0.02292 9 O -0.00779 0.00901 -0.03308 10 O -0.00733 0.01077 -0.01815 11 O 0.00458 0.01672 -0.01584 12 O -0.04093 0.01822 0.04282 13 O 0.03738 0.01564 0.01995 14 O 0.01032 0.00331 -0.32827 15 O -0.00123 0.00500 0.38286 16 O -0.47478 0.00156 -0.67238 17 O 0.48064 0.00044 -0.67136 18 O -0.00107 -0.00072 0.02058 19 O -0.03675 -0.06231 0.30963 20 O -0.05447 -0.00225 -0.06360 21 O 0.04951 -0.00105 -0.06169 22 O 0.01695 -0.01777 0.01311 23 O -0.00255 -0.01822 0.04568 24 O 0.00888 0.00698 -0.00209 25 O 0.00318 -0.00003 -0.01062 26 O 0.05701 -0.08300 -0.02332 27 O -0.07910 -0.00344 -0.00402 28 O -0.00028 -0.02088 -0.34906 29 O -0.00176 -0.00027 0.37728 30 O -0.46687 0.00168 -0.67362 31 O 0.46396 0.00228 -0.67133 32 O -0.00261 0.00752 0.02498 33 O -0.01138 0.01627 0.52689 34 O -0.00992 -0.01281 -0.06691 35 O 0.00869 -0.01952 -0.07211 36 O -0.02425 -0.05568 -0.00638 37 O 0.00706 0.03596 0.04858 38 O 0.00597 0.01168 0.00561 39 O -0.01654 0.03000 -0.00857 40 O 0.04252 -0.12674 -0.02921 41 O -0.00585 0.00750 0.06172 42 O 0.06288 -0.02447 0.05544 43 O -0.00035 0.00066 1.52646 44 O -0.00035 0.00253 1.51322 45 O 0.00209 -0.00261 1.51350 46 Ru 0.00481 0.00202 1.64744 47 Ru 0.00226 0.00970 -2.46419 48 Ru -0.00822 -0.01365 0.05439 49 Ru -0.02058 0.03208 -0.31426 50 Ru 0.01488 0.00594 0.01873 51 Ru -0.00416 0.00609 0.02301 52 Ru -0.03863 0.01018 0.03142 53 Ru -0.02471 -0.12549 0.08911 54 Ru -0.00029 0.00511 1.65403 55 Ru -0.00909 0.00004 -2.43836 56 Ru 0.01593 -0.03491 0.22773 57 Ru 0.00119 0.04252 -0.26311 58 Ru 0.02498 0.00296 -0.06523 59 Ru 0.01465 0.00929 0.04007 60 Ru -0.01805 0.00330 0.00963 61 Ru -0.00029 -0.00935 1.65557 62 Ru -0.00144 -0.01122 -2.45947 63 Ru 0.01819 0.03615 0.24800 64 Ru -0.02886 -0.07392 -0.31166 65 Ru 0.01224 -0.01056 0.01052 66 Ru -0.00150 -0.00811 0.01290 67 O 0.03610 -0.00389 0.06708 68 Ni 0.03268 -0.01904 -0.04704 69 Ni 0.00503 0.07246 -0.03102 70 O 0.05117 0.02062 0.02869 71 Ni -0.04854 0.07966 0.07659 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O ORu O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.196324 -0.004295 20.137765 ( 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 0.053030 0.055728 23.341641 ( 0.0000, 0.0000, 0.0000) 9 O 3.204751 0.000417 22.688964 ( 0.0000, 0.0000, 0.0000) 10 O 1.237140 1.565060 21.407217 ( 0.0000, 0.0000, 0.0000) 11 O 5.147156 1.550470 21.411371 ( 0.0000, 0.0000, 0.0000) 12 O 0.110535 0.081583 25.885058 ( 0.0000, 0.0000, 0.0000) 13 O 4.490088 1.451823 24.799260 ( 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 3.196658 3.103123 20.154648 ( 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 -0.036923 3.134231 23.397529 ( 0.0000, 0.0000, 0.0000) 23 O 3.173529 3.089906 22.595996 ( 0.0000, 0.0000, 0.0000) 24 O 1.234623 4.654802 21.401102 ( 0.0000, 0.0000, 0.0000) 25 O 5.147403 4.654486 21.411974 ( 0.0000, 0.0000, 0.0000) 26 O 0.068598 3.146540 25.792747 ( 0.0000, 0.0000, 0.0000) 27 O 4.196973 4.655766 24.831557 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196577 6.219033 20.156351 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.035478 6.141332 23.390468 ( 0.0000, 0.0000, 0.0000) 37 O 3.174901 6.229514 22.594739 ( 0.0000, 0.0000, 0.0000) 38 O 1.237786 7.761108 21.422627 ( 0.0000, 0.0000, 0.0000) 39 O 5.150060 7.771926 21.423386 ( 0.0000, 0.0000, 0.0000) 40 O 0.182265 6.016413 25.841534 ( 0.0000, 0.0000, 0.0000) 41 O 4.509494 7.835580 24.795450 ( 0.0000, 0.0000, 0.0000) 42 O 2.035492 7.814354 24.753497 ( 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 -0.004512 0.000065 21.436245 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.191172 1.510801 21.438351 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.260033 -0.041494 25.145702 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.065096 1.477535 24.707451 ( 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 -0.006425 3.109760 21.426503 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.189902 4.659151 21.401049 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.302450 4.677218 24.770092 ( 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 -0.005375 6.208112 21.452012 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191332 7.808577 21.440823 ( 0.0000, 0.0000, 0.0000) 67 O 3.194637 -0.019947 26.820496 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.264100 6.348671 24.479807 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.273342 2.969983 24.481994 ( 0.0000, 0.0000, 2.8000) 70 O 2.043357 1.490930 24.781494 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.079841 7.797266 24.691489 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:23:46 -2.24 +inf -507.803088 3 1 +3.8206 iter: 2 23:24:49 -2.44 -2.60 -516.003107 3 1 +3.5924 iter: 3 23:25:53 -2.47 -1.67 -507.571197 3 1 +3.3512 iter: 4 23:26:55 -3.14 -2.86 -507.673397 3 1 +3.6645 iter: 5 23:27:58 -3.41 -3.14 -507.694872 3 1 +3.6913 iter: 6 23:29:01 -3.88 -3.10 -507.697425 3 1 +3.7454 iter: 7 23:30:04 -4.36 -3.26 -507.698627 3 1 +3.7225 iter: 8 23:31:06 -4.95 -3.33 -507.696074 2 1 +3.7262 iter: 9 23:32:10 -5.19 -3.54 -507.695537 3 1 +3.7352 iter: 10 23:33:12 -5.07 -3.53 -507.696329 2 1 +3.7372 iter: 11 23:34:15 -5.02 -3.70 -507.695225 3 1 +3.7334 iter: 12 23:35:18 -5.37 -3.93 -507.695717 2 1 +3.7514 iter: 13 23:36:21 -5.81 -3.91 -507.695682 3 1 +3.7412 iter: 14 23:37:24 -6.29 -3.96 -507.695581 2 1 +3.7463 iter: 15 23:38:27 -6.48 -4.17 -507.695454 2 1 +3.7491 iter: 16 23:39:29 -6.66 -3.96 -507.695919 2 1 +3.7493 iter: 17 23:40:32 -6.90 -4.20 -507.695734 2 1 +3.7493 iter: 18 23:41:35 -6.87 -4.34 -507.695879 2 1 +3.7549 iter: 19 23:42:38 -6.80 -4.23 -507.695936 2 1 +3.7539 iter: 20 23:43:41 -6.96 -4.41 -507.696113 2 1 +3.7579 iter: 21 23:44:44 -7.03 -4.49 -507.696163 2 1 +3.7606 iter: 22 23:45:47 -6.97 -4.42 -507.696573 2 1 +3.7609 iter: 23 23:46:50 -7.13 -4.30 -507.696330 2 1 +3.7619 iter: 24 23:47:53 -7.47 -4.83 -507.696402 2 1 +3.7641 Converged after 24 iterations. Dipole moment: (-63.612943, -54.193137, -0.222132) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.752698) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000590) 1 O ( 0.000000, 0.000000, 0.026844) 2 O ( 0.000000, 0.000000, -0.009106) 3 O ( 0.000000, 0.000000, -0.009040) 4 O ( 0.000000, 0.000000, -0.020985) 5 O ( 0.000000, 0.000000, 0.002104) 6 O ( 0.000000, 0.000000, -0.000718) 7 O ( 0.000000, 0.000000, -0.000394) 8 O ( 0.000000, 0.000000, 0.041443) 9 O ( 0.000000, 0.000000, -0.007449) 10 O ( 0.000000, 0.000000, 0.005176) 11 O ( 0.000000, 0.000000, -0.000844) 12 O ( 0.000000, 0.000000, -0.202885) 13 O ( 0.000000, 0.000000, 0.078864) 14 O ( 0.000000, 0.000000, -0.000306) 15 O ( 0.000000, 0.000000, 0.024541) 16 O ( 0.000000, 0.000000, -0.009635) 17 O ( 0.000000, 0.000000, -0.009351) 18 O ( 0.000000, 0.000000, -0.005510) 19 O ( 0.000000, 0.000000, -0.004218) 20 O ( 0.000000, 0.000000, -0.001264) 21 O ( 0.000000, 0.000000, -0.000807) 22 O ( 0.000000, 0.000000, 0.008179) 23 O ( 0.000000, 0.000000, 0.061934) 24 O ( 0.000000, 0.000000, -0.003921) 25 O ( 0.000000, 0.000000, 0.002702) 26 O ( 0.000000, 0.000000, -0.038062) 27 O ( 0.000000, 0.000000, 0.007848) 28 O ( 0.000000, 0.000000, -0.001380) 29 O ( 0.000000, 0.000000, 0.024736) 30 O ( 0.000000, 0.000000, -0.009208) 31 O ( 0.000000, 0.000000, -0.009263) 32 O ( 0.000000, 0.000000, -0.005477) 33 O ( 0.000000, 0.000000, -0.000455) 34 O ( 0.000000, 0.000000, -0.000422) 35 O ( 0.000000, 0.000000, -0.000538) 36 O ( 0.000000, 0.000000, 0.024212) 37 O ( 0.000000, 0.000000, 0.054735) 38 O ( 0.000000, 0.000000, 0.001421) 39 O ( 0.000000, 0.000000, -0.002001) 40 O ( 0.000000, 0.000000, -0.097530) 41 O ( 0.000000, 0.000000, 0.111232) 42 O ( 0.000000, 0.000000, 0.063266) 43 O ( 0.000000, 0.000000, 0.137644) 44 O ( 0.000000, 0.000000, 0.138272) 45 O ( 0.000000, 0.000000, 0.137569) 46 Ru ( 0.000000, 0.000000, -0.137892) 47 Ru ( 0.000000, 0.000000, 0.566575) 48 Ru ( 0.000000, 0.000000, -0.055628) 49 Ru ( 0.000000, 0.000000, 0.013894) 50 Ru ( 0.000000, 0.000000, -0.006221) 51 Ru ( 0.000000, 0.000000, -0.102451) 52 Ru ( 0.000000, 0.000000, -0.000846) 53 Ru ( 0.000000, 0.000000, -0.630503) 54 Ru ( 0.000000, 0.000000, -0.132338) 55 Ru ( 0.000000, 0.000000, 0.569533) 56 Ru ( 0.000000, 0.000000, -0.074356) 57 Ru ( 0.000000, 0.000000, -0.007790) 58 Ru ( 0.000000, 0.000000, 0.171931) 59 Ru ( 0.000000, 0.000000, -0.107514) 60 Ru ( 0.000000, 0.000000, -0.676038) 61 Ru ( 0.000000, 0.000000, -0.144280) 62 Ru ( 0.000000, 0.000000, 0.562605) 63 Ru ( 0.000000, 0.000000, -0.071558) 64 Ru ( 0.000000, 0.000000, 0.027154) 65 Ru ( 0.000000, 0.000000, 0.080646) 66 Ru ( 0.000000, 0.000000, -0.105711) 67 O ( 0.000000, 0.000000, -0.046531) 68 Ni ( 0.000000, 0.000000, 1.200023) 69 Ni ( 0.000000, 0.000000, 1.219728) 70 O ( 0.000000, 0.000000, 0.041741) 71 Ni ( 0.000000, 0.000000, 0.906298) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +402.250049 Potential: -549.094556 External: +0.000000 XC: -383.312851 Entropy (-ST): -1.592129 Local: +23.257021 -------------------------- Free energy: -508.492466 Extrapolated: -507.696402 Dipole-layer corrected work functions: 5.650179, 6.324109 eV Spin contamination: 3.232862 electrons Fermi level: -5.98714 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.18975 0.29450 -5.94216 0.12980 0 335 -6.15021 0.27875 -5.92172 0.11401 0 336 -6.08118 0.23973 -5.88655 0.08926 0 337 -6.02736 0.19974 -5.85394 0.06960 1 334 -6.14425 0.27598 -5.98574 0.16550 1 335 -6.10586 0.25541 -5.89310 0.09360 1 336 -6.04718 0.21525 -5.86898 0.07825 1 337 -6.04274 0.21184 -5.84342 0.06399 Gap: 0.008 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=334, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00724 0.01579 -0.34385 1 O 0.00160 0.00068 0.41188 2 O -0.47487 -0.00492 -0.67398 3 O 0.47174 -0.00218 -0.67073 4 O -0.01221 0.00866 0.07516 5 O -0.00781 0.00541 0.52201 6 O -0.01303 0.00663 -0.06652 7 O 0.00750 0.01809 -0.07483 8 O -0.03027 -0.02211 0.05468 9 O 0.00637 0.01061 -0.03808 10 O -0.01340 0.00147 0.00525 11 O 0.01640 0.00800 -0.00016 12 O -0.04434 -0.00520 0.01211 13 O -0.02315 0.04069 0.04841 14 O 0.01069 0.00369 -0.32818 15 O -0.00066 0.00510 0.38278 16 O -0.47505 0.00155 -0.67318 17 O 0.48095 0.00040 -0.67212 18 O 0.00284 0.01793 0.06572 19 O -0.03993 -0.05937 0.28078 20 O -0.05514 -0.00187 -0.06392 21 O 0.05031 -0.00042 -0.06251 22 O -0.01214 -0.03779 -0.03186 23 O -0.00931 0.01683 0.00957 24 O 0.02456 0.00804 0.01133 25 O 0.01721 0.00065 0.00140 26 O -0.00853 -0.08897 -0.03777 27 O -0.03644 -0.02822 -0.06291 28 O -0.00045 -0.02233 -0.34899 29 O -0.00156 -0.00061 0.37639 30 O -0.46643 0.00204 -0.67429 31 O 0.46354 0.00253 -0.67189 32 O 0.00221 -0.01234 0.06508 33 O -0.01137 0.02946 0.51969 34 O -0.00528 -0.01565 -0.07230 35 O 0.00440 -0.02211 -0.07702 36 O -0.02545 0.02623 0.02574 37 O 0.00037 -0.00769 0.01425 38 O 0.02574 0.00126 0.01549 39 O -0.03184 0.01857 0.00445 40 O 0.08999 -0.00258 0.03500 41 O 0.00022 0.04141 0.06878 42 O 0.07573 -0.05861 0.01959 43 O -0.00049 0.00078 1.52664 44 O -0.00022 0.00305 1.51284 45 O 0.00240 -0.00324 1.51321 46 Ru 0.00470 0.00274 1.64622 47 Ru 0.00152 0.00943 -2.46939 48 Ru -0.00802 -0.01389 0.01177 49 Ru -0.02140 0.02941 -0.32304 50 Ru 0.01479 0.02642 0.03501 51 Ru -0.01053 0.00025 0.00630 52 Ru -0.03733 -0.02243 0.09572 53 Ru 0.06997 -0.17891 0.09643 54 Ru -0.00025 0.00502 1.65474 55 Ru -0.00934 -0.00039 -2.44122 56 Ru 0.01411 -0.03584 0.21961 57 Ru 0.00162 0.04498 -0.26897 58 Ru 0.03103 0.00453 -0.03524 59 Ru -0.00678 0.01635 0.03776 60 Ru -0.09241 -0.02524 -0.01694 61 Ru -0.00040 -0.01002 1.65484 62 Ru -0.00146 -0.01042 -2.46393 63 Ru 0.01687 0.03863 0.24339 64 Ru -0.02982 -0.07683 -0.31314 65 Ru 0.01284 -0.03622 0.01888 66 Ru -0.00956 0.00688 -0.00213 67 O 0.04695 0.00779 0.05383 68 Ni -0.00454 -0.11508 -0.03357 69 Ni -0.04990 0.08366 -0.00342 70 O 0.10399 0.14351 -0.02133 71 Ni -0.03730 0.10957 0.05091 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O ORu O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.196047 -0.004213 20.139298 ( 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 0.053008 0.054263 23.342886 ( 0.0000, 0.0000, 0.0000) 9 O 3.204916 0.000639 22.688003 ( 0.0000, 0.0000, 0.0000) 10 O 1.236807 1.565033 21.407662 ( 0.0000, 0.0000, 0.0000) 11 O 5.147442 1.550444 21.411685 ( 0.0000, 0.0000, 0.0000) 12 O 0.110557 0.079638 25.883993 ( 0.0000, 0.0000, 0.0000) 13 O 4.490760 1.452196 24.800345 ( 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 3.196655 3.103316 20.155546 ( 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 -0.037675 3.133589 23.397319 ( 0.0000, 0.0000, 0.0000) 23 O 3.172713 3.090281 22.596845 ( 0.0000, 0.0000, 0.0000) 24 O 1.234858 4.654879 21.401584 ( 0.0000, 0.0000, 0.0000) 25 O 5.147736 4.654490 21.412227 ( 0.0000, 0.0000, 0.0000) 26 O 0.067559 3.145371 25.791230 ( 0.0000, 0.0000, 0.0000) 27 O 4.195139 4.654762 24.829459 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196531 6.218894 20.157204 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.035511 6.142551 23.390880 ( 0.0000, 0.0000, 0.0000) 37 O 3.174345 6.229181 22.595611 ( 0.0000, 0.0000, 0.0000) 38 O 1.238353 7.761041 21.422873 ( 0.0000, 0.0000, 0.0000) 39 O 5.149394 7.771909 21.423524 ( 0.0000, 0.0000, 0.0000) 40 O 0.182844 6.019098 25.841493 ( 0.0000, 0.0000, 0.0000) 41 O 4.508789 7.835859 24.795829 ( 0.0000, 0.0000, 0.0000) 42 O 2.038059 7.811725 24.753299 ( 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 -0.004355 -0.000337 21.436916 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190989 1.511291 21.439063 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.260071 -0.041729 25.146452 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.065439 1.476199 24.708351 ( 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 -0.006057 3.109720 21.425950 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.190070 4.659313 21.402143 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.303070 4.678277 24.770802 ( 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 -0.005119 6.207907 21.452399 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191259 7.808120 21.441197 ( 0.0000, 0.0000, 0.0000) 67 O 3.194580 -0.019833 26.820867 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.263619 6.344668 24.478724 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.272616 2.973025 24.481264 ( 0.0000, 0.0000, 2.8000) 70 O 2.045258 1.494058 24.780519 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.078891 7.799793 24.691010 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:50:10 -3.45 +inf -507.800357 3 1 +3.6292 iter: 2 23:51:13 -2.59 -2.62 -517.585216 3 1 +3.2470 iter: 3 23:52:16 -2.56 -1.59 -507.581220 3 1 +3.9206 iter: 4 23:53:19 -3.10 -2.94 -507.693247 3 1 +3.7920 iter: 5 23:54:22 -3.53 -3.09 -507.697991 3 1 +3.7771 iter: 6 23:55:25 -4.01 -3.47 -507.697996 3 1 +3.7632 iter: 7 23:56:28 -4.54 -3.42 -507.699348 2 1 +3.7717 iter: 8 23:57:31 -4.82 -3.55 -507.699375 2 1 +3.7639 iter: 9 23:58:34 -5.41 -3.98 -507.698857 2 1 +3.7601 iter: 10 23:59:37 -5.80 -4.01 -507.698947 2 1 +3.7612 iter: 11 00:00:40 -5.83 -4.07 -507.699554 1 1 +3.7560 iter: 12 00:01:43 -6.31 -3.89 -507.699108 2 1 +3.7563 iter: 13 00:02:46 -6.35 -4.21 -507.699119 2 1 +3.7548 iter: 14 00:03:49 -6.52 -4.15 -507.698933 2 1 +3.7576 iter: 15 00:04:52 -6.98 -4.65 -507.698977 2 1 +3.7559 iter: 16 00:05:55 -7.56 -4.60 -507.699052 2 1 +3.7573 Converged after 16 iterations. Dipole moment: (-63.535701, -54.015340, -0.221663) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.757366) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000670) 1 O ( 0.000000, 0.000000, 0.026795) 2 O ( 0.000000, 0.000000, -0.009152) 3 O ( 0.000000, 0.000000, -0.009079) 4 O ( 0.000000, 0.000000, -0.020993) 5 O ( 0.000000, 0.000000, 0.002042) 6 O ( 0.000000, 0.000000, -0.000721) 7 O ( 0.000000, 0.000000, -0.000385) 8 O ( 0.000000, 0.000000, 0.042113) 9 O ( 0.000000, 0.000000, -0.007730) 10 O ( 0.000000, 0.000000, 0.005148) 11 O ( 0.000000, 0.000000, -0.000880) 12 O ( 0.000000, 0.000000, -0.202360) 13 O ( 0.000000, 0.000000, 0.078596) 14 O ( 0.000000, 0.000000, -0.000308) 15 O ( 0.000000, 0.000000, 0.024486) 16 O ( 0.000000, 0.000000, -0.009632) 17 O ( 0.000000, 0.000000, -0.009354) 18 O ( 0.000000, 0.000000, -0.005596) 19 O ( 0.000000, 0.000000, -0.004169) 20 O ( 0.000000, 0.000000, -0.001261) 21 O ( 0.000000, 0.000000, -0.000804) 22 O ( 0.000000, 0.000000, 0.007914) 23 O ( 0.000000, 0.000000, 0.061946) 24 O ( 0.000000, 0.000000, -0.003896) 25 O ( 0.000000, 0.000000, 0.002676) 26 O ( 0.000000, 0.000000, -0.037477) 27 O ( 0.000000, 0.000000, 0.008005) 28 O ( 0.000000, 0.000000, -0.001396) 29 O ( 0.000000, 0.000000, 0.024672) 30 O ( 0.000000, 0.000000, -0.009272) 31 O ( 0.000000, 0.000000, -0.009323) 32 O ( 0.000000, 0.000000, -0.005591) 33 O ( 0.000000, 0.000000, -0.000450) 34 O ( 0.000000, 0.000000, -0.000423) 35 O ( 0.000000, 0.000000, -0.000534) 36 O ( 0.000000, 0.000000, 0.024370) 37 O ( 0.000000, 0.000000, 0.054784) 38 O ( 0.000000, 0.000000, 0.001577) 39 O ( 0.000000, 0.000000, -0.001923) 40 O ( 0.000000, 0.000000, -0.097224) 41 O ( 0.000000, 0.000000, 0.111216) 42 O ( 0.000000, 0.000000, 0.063113) 43 O ( 0.000000, 0.000000, 0.137543) 44 O ( 0.000000, 0.000000, 0.138090) 45 O ( 0.000000, 0.000000, 0.137402) 46 Ru ( 0.000000, 0.000000, -0.139820) 47 Ru ( 0.000000, 0.000000, 0.567262) 48 Ru ( 0.000000, 0.000000, -0.055337) 49 Ru ( 0.000000, 0.000000, 0.014090) 50 Ru ( 0.000000, 0.000000, -0.002020) 51 Ru ( 0.000000, 0.000000, -0.103332) 52 Ru ( 0.000000, 0.000000, -0.001531) 53 Ru ( 0.000000, 0.000000, -0.629373) 54 Ru ( 0.000000, 0.000000, -0.132098) 55 Ru ( 0.000000, 0.000000, 0.569691) 56 Ru ( 0.000000, 0.000000, -0.074831) 57 Ru ( 0.000000, 0.000000, -0.007785) 58 Ru ( 0.000000, 0.000000, 0.168067) 59 Ru ( 0.000000, 0.000000, -0.105978) 60 Ru ( 0.000000, 0.000000, -0.675110) 61 Ru ( 0.000000, 0.000000, -0.144575) 62 Ru ( 0.000000, 0.000000, 0.563182) 63 Ru ( 0.000000, 0.000000, -0.071785) 64 Ru ( 0.000000, 0.000000, 0.026511) 65 Ru ( 0.000000, 0.000000, 0.084483) 66 Ru ( 0.000000, 0.000000, -0.109052) 67 O ( 0.000000, 0.000000, -0.046592) 68 Ni ( 0.000000, 0.000000, 1.199128) 69 Ni ( 0.000000, 0.000000, 1.218639) 70 O ( 0.000000, 0.000000, 0.041610) 71 Ni ( 0.000000, 0.000000, 0.914835) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +402.148131 Potential: -549.018566 External: +0.000000 XC: -383.288764 Entropy (-ST): -1.592726 Local: +23.256510 -------------------------- Free energy: -508.495415 Extrapolated: -507.699052 Dipole-layer corrected work functions: 5.649404, 6.321911 eV Spin contamination: 3.233894 electrons Fermi level: -5.98566 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.18743 0.29422 -5.94038 0.12957 0 335 -6.14827 0.27855 -5.91993 0.11378 0 336 -6.07986 0.23984 -5.88538 0.08946 0 337 -6.02464 0.19875 -5.85286 0.06983 1 334 -6.14278 0.27598 -5.98463 0.16581 1 335 -6.10371 0.25501 -5.89174 0.09369 1 336 -6.04439 0.21425 -5.86786 0.07847 1 337 -6.04080 0.21149 -5.84166 0.06385 Gap: 0.008 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=334, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00723 0.01528 -0.34347 1 O 0.00185 0.00044 0.41204 2 O -0.47592 -0.00497 -0.67295 3 O 0.47273 -0.00230 -0.66966 4 O -0.01162 0.00728 0.05122 5 O -0.00759 0.00476 0.52758 6 O -0.01449 0.00596 -0.06597 7 O 0.00893 0.01792 -0.07439 8 O -0.02487 -0.00878 0.04121 9 O 0.00364 0.00873 -0.03429 10 O -0.01003 -0.00181 0.00325 11 O 0.01675 0.00760 -0.00180 12 O -0.03445 -0.00315 0.04166 13 O -0.03634 0.04209 0.04000 14 O 0.01084 0.00313 -0.32759 15 O -0.00067 0.00457 0.38315 16 O -0.47603 0.00165 -0.67225 17 O 0.48183 0.00050 -0.67116 18 O 0.00218 0.01788 0.05309 19 O -0.03724 -0.05827 0.28271 20 O -0.05556 -0.00167 -0.06342 21 O 0.05060 -0.00052 -0.06174 22 O -0.01046 -0.02397 -0.02638 23 O -0.00574 0.01792 0.00467 24 O 0.02046 0.00678 0.00881 25 O 0.01261 0.00152 0.00145 26 O -0.01201 -0.08534 -0.03323 27 O -0.01643 -0.02364 -0.04081 28 O -0.00035 -0.02132 -0.34883 29 O -0.00147 0.00002 0.37685 30 O -0.46755 0.00198 -0.67323 31 O 0.46462 0.00253 -0.67080 32 O 0.00251 -0.01085 0.05127 33 O -0.01099 0.02945 0.52254 34 O -0.00660 -0.01503 -0.07164 35 O 0.00567 -0.02184 -0.07661 36 O -0.03206 0.00952 0.01649 37 O 0.00257 -0.00022 0.00760 38 O 0.01292 0.00083 0.02014 39 O -0.01638 0.01871 0.00699 40 O 0.08035 -0.04046 0.02257 41 O 0.00243 0.02147 0.06388 42 O 0.04215 -0.03198 0.03112 43 O -0.00044 0.00060 1.52781 44 O -0.00026 0.00284 1.51420 45 O 0.00233 -0.00287 1.51466 46 Ru 0.00471 0.00249 1.64797 47 Ru 0.00153 0.00913 -2.46647 48 Ru -0.00895 -0.01359 0.02905 49 Ru -0.02189 0.02809 -0.32215 50 Ru 0.00811 0.02344 0.03160 51 Ru -0.00477 0.00329 0.00382 52 Ru -0.02324 -0.01348 0.07265 53 Ru 0.07328 -0.12393 0.06131 54 Ru -0.00015 0.00496 1.65633 55 Ru -0.00925 -0.00015 -2.43873 56 Ru 0.01393 -0.03393 0.23037 57 Ru 0.00089 0.04622 -0.26875 58 Ru 0.02016 0.00520 -0.01539 59 Ru -0.00666 0.01180 0.02100 60 Ru -0.06779 -0.01300 -0.00602 61 Ru -0.00034 -0.00970 1.65669 62 Ru -0.00150 -0.01034 -2.46117 63 Ru 0.01654 0.03686 0.25257 64 Ru -0.03001 -0.07622 -0.31063 65 Ru 0.00709 -0.02188 0.01996 66 Ru -0.00724 0.00650 0.00254 67 O 0.04306 0.01020 0.06775 68 Ni 0.00387 -0.07031 -0.01173 69 Ni -0.03800 0.04503 0.00975 70 O 0.08824 0.08568 -0.00084 71 Ni -0.01143 0.06172 0.04682 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O ORu O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.195072 -0.004114 20.140927 ( 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 0.051239 0.054888 23.345912 ( 0.0000, 0.0000, 0.0000) 9 O 3.204516 0.001418 22.685297 ( 0.0000, 0.0000, 0.0000) 10 O 1.236395 1.565586 21.406892 ( 0.0000, 0.0000, 0.0000) 11 O 5.148230 1.551660 21.410793 ( 0.0000, 0.0000, 0.0000) 12 O 0.107001 0.079277 25.889810 ( 0.0000, 0.0000, 0.0000) 13 O 4.491853 1.453481 24.802906 ( 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 3.196591 3.103823 20.157994 ( 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 -0.037190 3.131484 23.397000 ( 0.0000, 0.0000, 0.0000) 23 O 3.172357 3.090019 22.599501 ( 0.0000, 0.0000, 0.0000) 24 O 1.236100 4.655429 21.401673 ( 0.0000, 0.0000, 0.0000) 25 O 5.148380 4.654437 21.411669 ( 0.0000, 0.0000, 0.0000) 26 O 0.069412 3.138505 25.788140 ( 0.0000, 0.0000, 0.0000) 27 O 4.189456 4.653613 24.826976 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196407 6.219038 20.159717 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.037771 6.140488 23.391619 ( 0.0000, 0.0000, 0.0000) 37 O 3.174554 6.230760 22.598706 ( 0.0000, 0.0000, 0.0000) 38 O 1.239025 7.761595 21.423933 ( 0.0000, 0.0000, 0.0000) 39 O 5.148290 7.774056 21.423415 ( 0.0000, 0.0000, 0.0000) 40 O 0.188909 6.011539 25.842450 ( 0.0000, 0.0000, 0.0000) 41 O 4.508576 7.837479 24.801514 ( 0.0000, 0.0000, 0.0000) 42 O 2.042426 7.808565 24.756521 ( 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 -0.003739 0.000459 21.438209 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190940 1.512080 21.440393 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.258880 -0.040737 25.151740 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.065453 1.470335 24.713650 ( 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 -0.004518 3.110242 21.422633 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.190971 4.659915 21.405079 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.306049 4.675132 24.770519 ( 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 -0.004672 6.207480 21.453413 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191195 7.807891 21.441857 ( 0.0000, 0.0000, 0.0000) 67 O 3.198124 -0.019726 26.826297 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.265641 6.341680 24.475885 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.272200 2.978656 24.479879 ( 0.0000, 0.0000, 2.8000) 70 O 2.050023 1.498724 24.781591 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.076069 7.805220 24.696833 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:08:11 -2.61 +inf -507.737423 3 1 +3.7875 iter: 2 00:09:15 -2.83 -2.84 -510.673032 3 1 +3.3809 iter: 3 00:10:18 -2.81 -1.88 -507.617005 3 1 +3.5444 iter: 4 00:11:21 -3.49 -3.25 -507.689073 3 1 +3.6794 iter: 5 00:12:24 -3.84 -3.42 -507.701321 3 1 +3.7549 iter: 6 00:13:27 -4.20 -3.49 -507.702875 3 1 +3.7331 iter: 7 00:14:30 -4.75 -3.47 -507.704021 3 1 +3.7472 iter: 8 00:15:33 -4.79 -3.54 -507.712680 3 1 +3.7742 iter: 9 00:16:36 -4.88 -3.04 -507.703997 3 1 +3.7767 iter: 10 00:17:40 -5.36 -3.73 -507.703478 2 1 +3.7667 iter: 11 00:18:43 -5.62 -3.84 -507.703445 2 1 +3.7708 iter: 12 00:19:46 -5.74 -3.79 -507.703055 3 1 +3.7601 iter: 13 00:20:49 -5.74 -3.85 -507.703703 3 1 +3.7709 iter: 14 00:21:52 -6.05 -4.10 -507.703506 2 1 +3.7710 iter: 15 00:22:55 -6.26 -4.11 -507.703752 2 1 +3.7680 iter: 16 00:23:58 -6.78 -4.31 -507.703607 2 1 +3.7674 iter: 17 00:25:01 -7.12 -4.47 -507.703622 2 1 +3.7673 iter: 18 00:26:03 -7.22 -4.50 -507.703692 2 1 +3.7689 iter: 19 00:27:06 -7.00 -4.55 -507.703471 2 1 +3.7675 iter: 20 00:28:10 -7.30 -4.39 -507.703647 2 1 +3.7679 iter: 21 00:29:13 -7.70 -4.66 -507.703643 2 1 +3.7693 Converged after 21 iterations. Dipole moment: (-63.306246, -54.233267, -0.219347) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.767025) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000700) 1 O ( 0.000000, 0.000000, 0.026841) 2 O ( 0.000000, 0.000000, -0.009186) 3 O ( 0.000000, 0.000000, -0.009104) 4 O ( 0.000000, 0.000000, -0.020893) 5 O ( 0.000000, 0.000000, 0.002034) 6 O ( 0.000000, 0.000000, -0.000730) 7 O ( 0.000000, 0.000000, -0.000384) 8 O ( 0.000000, 0.000000, 0.043810) 9 O ( 0.000000, 0.000000, -0.008197) 10 O ( 0.000000, 0.000000, 0.005075) 11 O ( 0.000000, 0.000000, -0.000988) 12 O ( 0.000000, 0.000000, -0.201692) 13 O ( 0.000000, 0.000000, 0.077866) 14 O ( 0.000000, 0.000000, -0.000366) 15 O ( 0.000000, 0.000000, 0.024520) 16 O ( 0.000000, 0.000000, -0.009636) 17 O ( 0.000000, 0.000000, -0.009364) 18 O ( 0.000000, 0.000000, -0.005767) 19 O ( 0.000000, 0.000000, -0.004184) 20 O ( 0.000000, 0.000000, -0.001268) 21 O ( 0.000000, 0.000000, -0.000803) 22 O ( 0.000000, 0.000000, 0.007969) 23 O ( 0.000000, 0.000000, 0.061719) 24 O ( 0.000000, 0.000000, -0.003928) 25 O ( 0.000000, 0.000000, 0.002618) 26 O ( 0.000000, 0.000000, -0.035349) 27 O ( 0.000000, 0.000000, 0.008663) 28 O ( 0.000000, 0.000000, -0.001389) 29 O ( 0.000000, 0.000000, 0.024691) 30 O ( 0.000000, 0.000000, -0.009339) 31 O ( 0.000000, 0.000000, -0.009374) 32 O ( 0.000000, 0.000000, -0.005823) 33 O ( 0.000000, 0.000000, -0.000402) 34 O ( 0.000000, 0.000000, -0.000441) 35 O ( 0.000000, 0.000000, -0.000538) 36 O ( 0.000000, 0.000000, 0.024090) 37 O ( 0.000000, 0.000000, 0.054640) 38 O ( 0.000000, 0.000000, 0.001776) 39 O ( 0.000000, 0.000000, -0.001849) 40 O ( 0.000000, 0.000000, -0.095664) 41 O ( 0.000000, 0.000000, 0.110717) 42 O ( 0.000000, 0.000000, 0.062222) 43 O ( 0.000000, 0.000000, 0.137735) 44 O ( 0.000000, 0.000000, 0.138269) 45 O ( 0.000000, 0.000000, 0.137609) 46 Ru ( 0.000000, 0.000000, -0.141062) 47 Ru ( 0.000000, 0.000000, 0.567029) 48 Ru ( 0.000000, 0.000000, -0.054951) 49 Ru ( 0.000000, 0.000000, 0.014190) 50 Ru ( 0.000000, 0.000000, 0.002402) 51 Ru ( 0.000000, 0.000000, -0.104741) 52 Ru ( 0.000000, 0.000000, -0.002411) 53 Ru ( 0.000000, 0.000000, -0.630303) 54 Ru ( 0.000000, 0.000000, -0.131346) 55 Ru ( 0.000000, 0.000000, 0.569386) 56 Ru ( 0.000000, 0.000000, -0.075143) 57 Ru ( 0.000000, 0.000000, -0.008031) 58 Ru ( 0.000000, 0.000000, 0.164417) 59 Ru ( 0.000000, 0.000000, -0.107460) 60 Ru ( 0.000000, 0.000000, -0.669742) 61 Ru ( 0.000000, 0.000000, -0.144513) 62 Ru ( 0.000000, 0.000000, 0.562970) 63 Ru ( 0.000000, 0.000000, -0.071972) 64 Ru ( 0.000000, 0.000000, 0.025707) 65 Ru ( 0.000000, 0.000000, 0.090183) 66 Ru ( 0.000000, 0.000000, -0.110877) 67 O ( 0.000000, 0.000000, -0.046469) 68 Ni ( 0.000000, 0.000000, 1.193186) 69 Ni ( 0.000000, 0.000000, 1.213055) 70 O ( 0.000000, 0.000000, 0.041352) 71 Ni ( 0.000000, 0.000000, 0.923767) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +401.904008 Potential: -548.847836 External: +0.000000 XC: -383.224315 Entropy (-ST): -1.593438 Local: +23.261219 -------------------------- Free energy: -508.500362 Extrapolated: -507.703643 Dipole-layer corrected work functions: 5.649988, 6.315468 eV Spin contamination: 3.222266 electrons Fermi level: -5.98273 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.18410 0.29408 -5.93600 0.12842 0 335 -6.14395 0.27791 -5.91642 0.11335 0 336 -6.07810 0.24062 -5.88226 0.08934 0 337 -6.02252 0.19940 -5.84948 0.06958 1 334 -6.14006 0.27608 -5.98154 0.16568 1 335 -6.10009 0.25460 -5.88850 0.09348 1 336 -6.04251 0.21505 -5.86482 0.07841 1 337 -6.03654 0.21046 -5.83830 0.06363 Gap: 0.008 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=334, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00753 0.01577 -0.34357 1 O 0.00263 0.00018 0.41469 2 O -0.47508 -0.00456 -0.67341 3 O 0.47187 -0.00202 -0.67004 4 O -0.00611 0.00876 0.03296 5 O -0.00457 0.00415 0.53716 6 O -0.01675 0.00598 -0.06378 7 O 0.01113 0.01889 -0.07283 8 O -0.01834 -0.00252 0.00730 9 O 0.01101 0.00177 -0.00233 10 O 0.00584 -0.01196 0.01082 11 O 0.01761 0.00408 0.00162 12 O -0.01506 -0.03300 0.10113 13 O -0.07550 0.02345 0.02963 14 O 0.01080 0.00206 -0.32911 15 O -0.00048 0.00347 0.38870 16 O -0.47532 0.00158 -0.67284 17 O 0.48102 0.00046 -0.67169 18 O 0.00201 0.02386 0.01432 19 O -0.03270 -0.05491 0.26571 20 O -0.05641 -0.00125 -0.06237 21 O 0.05171 -0.00012 -0.06062 22 O -0.01452 -0.01003 -0.03251 23 O 0.00064 0.03822 -0.03687 24 O 0.00772 0.00435 0.01094 25 O 0.01022 0.00073 0.00746 26 O -0.05784 -0.05128 -0.01233 27 O 0.03923 -0.01078 -0.01190 28 O -0.00024 -0.01960 -0.34928 29 O -0.00123 0.00058 0.38231 30 O -0.46686 0.00171 -0.67363 31 O 0.46378 0.00235 -0.67110 32 O 0.00442 -0.01630 0.00261 33 O -0.00772 0.03287 0.52940 34 O -0.00835 -0.01479 -0.07035 35 O 0.00739 -0.02247 -0.07571 36 O -0.03415 0.01748 0.01551 37 O 0.00548 -0.02038 -0.03914 38 O -0.00665 -0.00461 0.02599 39 O 0.01439 0.00944 0.01444 40 O 0.06334 -0.05729 0.01657 41 O 0.00517 0.01157 0.04653 42 O -0.03836 0.02470 0.03048 43 O -0.00047 0.00046 1.52509 44 O -0.00025 0.00324 1.51172 45 O 0.00244 -0.00324 1.51217 46 Ru 0.00478 0.00264 1.64602 47 Ru 0.00132 0.00840 -2.46604 48 Ru -0.01172 -0.01258 0.03959 49 Ru -0.02369 0.02038 -0.32491 50 Ru -0.01206 0.01208 0.01742 51 Ru 0.00623 0.01103 -0.01269 52 Ru 0.06204 -0.01334 0.07449 53 Ru 0.07965 0.03918 -0.02133 54 Ru 0.00014 0.00494 1.65459 55 Ru -0.00917 -0.00016 -2.43902 56 Ru 0.01347 -0.02864 0.24973 57 Ru -0.00147 0.05305 -0.27276 58 Ru -0.00311 0.00824 0.04704 59 Ru -0.01213 0.00381 0.00117 60 Ru -0.00733 -0.02003 -0.01221 61 Ru -0.00018 -0.00974 1.65473 62 Ru -0.00157 -0.00943 -2.46076 63 Ru 0.01556 0.03287 0.27012 64 Ru -0.03084 -0.07605 -0.30690 65 Ru -0.00610 0.00398 0.02176 66 Ru -0.00400 0.01435 -0.00388 67 O 0.04943 0.01270 0.06489 68 Ni -0.01144 -0.02583 0.04629 69 Ni -0.04522 -0.01514 0.04421 70 O 0.01596 -0.00438 0.02410 71 Ni 0.04898 -0.03544 0.02653 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O ORu O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.194537 -0.003970 20.141423 ( 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 0.049606 0.056585 23.347155 ( 0.0000, 0.0000, 0.0000) 9 O 3.204285 0.001814 22.684245 ( 0.0000, 0.0000, 0.0000) 10 O 1.236506 1.565870 21.406089 ( 0.0000, 0.0000, 0.0000) 11 O 5.148792 1.552658 21.409871 ( 0.0000, 0.0000, 0.0000) 12 O 0.103996 0.080344 25.896394 ( 0.0000, 0.0000, 0.0000) 13 O 4.490987 1.454319 24.804282 ( 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 3.196586 3.104384 20.159210 ( 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 -0.036333 3.130214 23.396377 ( 0.0000, 0.0000, 0.0000) 23 O 3.172880 3.090067 22.600043 ( 0.0000, 0.0000, 0.0000) 24 O 1.236922 4.655843 21.401469 ( 0.0000, 0.0000, 0.0000) 25 O 5.148748 4.654389 21.411128 ( 0.0000, 0.0000, 0.0000) 26 O 0.070878 3.133828 25.787169 ( 0.0000, 0.0000, 0.0000) 27 O 4.187456 4.653576 24.826791 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196429 6.219001 20.160839 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.039838 6.138276 23.392134 ( 0.0000, 0.0000, 0.0000) 37 O 3.175329 6.231777 22.599519 ( 0.0000, 0.0000, 0.0000) 38 O 1.239003 7.762003 21.424809 ( 0.0000, 0.0000, 0.0000) 39 O 5.148198 7.775788 21.423388 ( 0.0000, 0.0000, 0.0000) 40 O 0.193908 6.002893 25.843620 ( 0.0000, 0.0000, 0.0000) 41 O 4.509183 7.838902 24.806108 ( 0.0000, 0.0000, 0.0000) 42 O 2.042857 7.808960 24.759404 ( 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 -0.003570 0.001638 21.438765 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.191123 1.512313 21.440473 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.258944 -0.040114 25.156348 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.066234 1.467500 24.716712 ( 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 -0.003683 3.110791 21.421274 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191282 4.660309 21.406398 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.307926 4.671230 24.769224 ( 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 -0.004632 6.207288 21.454094 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191136 7.808425 21.441820 ( 0.0000, 0.0000, 0.0000) 67 O 3.201653 -0.019602 26.830797 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.267275 6.342518 24.475375 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.271726 2.980022 24.480126 ( 0.0000, 0.0000, 2.8000) 70 O 2.051919 1.499632 24.783487 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.075417 7.806677 24.702081 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:31:30 -2.96 +inf -507.728086 3 1 +3.7348 iter: 2 00:32:33 -3.20 -2.95 -509.107779 2 1 +3.8987 iter: 3 00:33:36 -3.22 -2.00 -507.688717 3 1 +3.9121 iter: 4 00:34:39 -3.82 -3.42 -507.705698 3 1 +3.8030 iter: 5 00:35:42 -4.21 -3.47 -507.707302 3 1 +3.7957 iter: 6 00:36:44 -4.75 -3.59 -507.705443 3 1 +3.7914 iter: 7 00:37:48 -5.46 -3.68 -507.705770 2 1 +3.7959 iter: 8 00:38:50 -5.66 -3.85 -507.705952 2 1 +3.7929 iter: 9 00:39:53 -5.73 -4.02 -507.705935 2 1 +3.7876 iter: 10 00:40:56 -6.16 -3.96 -507.705944 2 1 +3.7960 iter: 11 00:41:59 -6.18 -4.14 -507.706073 2 1 +3.7903 iter: 12 00:43:02 -6.12 -4.02 -507.705443 2 1 +3.7938 iter: 13 00:44:05 -6.20 -3.84 -507.706161 2 1 +3.7952 iter: 14 00:45:08 -6.76 -4.25 -507.705892 2 1 +3.7951 iter: 15 00:46:10 -7.26 -4.60 -507.705879 2 1 +3.7951 iter: 16 00:47:13 -7.53 -4.67 -507.705929 2 1 +3.7970 Converged after 16 iterations. Dipole moment: (-63.144795, -54.549251, -0.218730) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.792502) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000715) 1 O ( 0.000000, 0.000000, 0.026765) 2 O ( 0.000000, 0.000000, -0.009267) 3 O ( 0.000000, 0.000000, -0.009182) 4 O ( 0.000000, 0.000000, -0.020778) 5 O ( 0.000000, 0.000000, 0.002085) 6 O ( 0.000000, 0.000000, -0.000746) 7 O ( 0.000000, 0.000000, -0.000392) 8 O ( 0.000000, 0.000000, 0.045176) 9 O ( 0.000000, 0.000000, -0.008305) 10 O ( 0.000000, 0.000000, 0.004976) 11 O ( 0.000000, 0.000000, -0.001048) 12 O ( 0.000000, 0.000000, -0.201154) 13 O ( 0.000000, 0.000000, 0.077636) 14 O ( 0.000000, 0.000000, -0.000419) 15 O ( 0.000000, 0.000000, 0.024441) 16 O ( 0.000000, 0.000000, -0.009697) 17 O ( 0.000000, 0.000000, -0.009433) 18 O ( 0.000000, 0.000000, -0.005788) 19 O ( 0.000000, 0.000000, -0.004090) 20 O ( 0.000000, 0.000000, -0.001276) 21 O ( 0.000000, 0.000000, -0.000807) 22 O ( 0.000000, 0.000000, 0.007780) 23 O ( 0.000000, 0.000000, 0.061869) 24 O ( 0.000000, 0.000000, -0.003944) 25 O ( 0.000000, 0.000000, 0.002606) 26 O ( 0.000000, 0.000000, -0.034424) 27 O ( 0.000000, 0.000000, 0.009277) 28 O ( 0.000000, 0.000000, -0.001372) 29 O ( 0.000000, 0.000000, 0.024604) 30 O ( 0.000000, 0.000000, -0.009443) 31 O ( 0.000000, 0.000000, -0.009468) 32 O ( 0.000000, 0.000000, -0.005856) 33 O ( 0.000000, 0.000000, -0.000341) 34 O ( 0.000000, 0.000000, -0.000459) 35 O ( 0.000000, 0.000000, -0.000551) 36 O ( 0.000000, 0.000000, 0.024337) 37 O ( 0.000000, 0.000000, 0.054733) 38 O ( 0.000000, 0.000000, 0.001986) 39 O ( 0.000000, 0.000000, -0.001741) 40 O ( 0.000000, 0.000000, -0.093299) 41 O ( 0.000000, 0.000000, 0.110529) 42 O ( 0.000000, 0.000000, 0.061879) 43 O ( 0.000000, 0.000000, 0.138163) 44 O ( 0.000000, 0.000000, 0.138650) 45 O ( 0.000000, 0.000000, 0.138008) 46 Ru ( 0.000000, 0.000000, -0.143175) 47 Ru ( 0.000000, 0.000000, 0.569140) 48 Ru ( 0.000000, 0.000000, -0.055281) 49 Ru ( 0.000000, 0.000000, 0.014505) 50 Ru ( 0.000000, 0.000000, 0.007128) 51 Ru ( 0.000000, 0.000000, -0.104232) 52 Ru ( 0.000000, 0.000000, -0.002701) 53 Ru ( 0.000000, 0.000000, -0.630390) 54 Ru ( 0.000000, 0.000000, -0.132160) 55 Ru ( 0.000000, 0.000000, 0.571185) 56 Ru ( 0.000000, 0.000000, -0.075515) 57 Ru ( 0.000000, 0.000000, -0.007899) 58 Ru ( 0.000000, 0.000000, 0.160861) 59 Ru ( 0.000000, 0.000000, -0.107904) 60 Ru ( 0.000000, 0.000000, -0.662474) 61 Ru ( 0.000000, 0.000000, -0.145951) 62 Ru ( 0.000000, 0.000000, 0.565160) 63 Ru ( 0.000000, 0.000000, -0.072408) 64 Ru ( 0.000000, 0.000000, 0.025345) 65 Ru ( 0.000000, 0.000000, 0.094884) 66 Ru ( 0.000000, 0.000000, -0.111375) 67 O ( 0.000000, 0.000000, -0.046298) 68 Ni ( 0.000000, 0.000000, 1.190741) 69 Ni ( 0.000000, 0.000000, 1.211058) 70 O ( 0.000000, 0.000000, 0.041262) 71 Ni ( 0.000000, 0.000000, 0.932964) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +401.852396 Potential: -548.828496 External: +0.000000 XC: -383.197656 Entropy (-ST): -1.592743 Local: +23.264199 -------------------------- Free energy: -508.502301 Extrapolated: -507.705929 Dipole-layer corrected work functions: 5.649959, 6.313568 eV Spin contamination: 3.213081 electrons Fermi level: -5.98176 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.18372 0.29428 -5.93437 0.12790 0 335 -6.14261 0.27773 -5.91496 0.11298 0 336 -6.07838 0.24145 -5.88046 0.08880 0 337 -6.02393 0.20129 -5.84796 0.06928 1 334 -6.13975 0.27640 -5.98023 0.16539 1 335 -6.09918 0.25463 -5.88717 0.09324 1 336 -6.04345 0.21650 -5.86343 0.07815 1 337 -6.03547 0.21038 -5.83647 0.06318 Gap: 0.009 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=334, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00749 0.01577 -0.34385 1 O 0.00306 0.00008 0.41435 2 O -0.47580 -0.00432 -0.67319 3 O 0.47266 -0.00184 -0.66979 4 O -0.00059 0.01117 0.01425 5 O -0.00296 0.00376 0.54111 6 O -0.01798 0.00637 -0.06178 7 O 0.01201 0.02017 -0.07133 8 O -0.00439 -0.01651 -0.00673 9 O 0.01434 -0.00172 0.02721 10 O 0.01335 -0.01256 0.02139 11 O 0.01044 0.00375 0.00704 12 O 0.00929 -0.02766 0.05671 13 O -0.06436 0.00870 0.01970 14 O 0.01086 0.00167 -0.32869 15 O -0.00039 0.00311 0.38930 16 O -0.47607 0.00138 -0.67264 17 O 0.48172 0.00030 -0.67151 18 O 0.00088 0.02122 -0.01679 19 O -0.02968 -0.05211 0.25141 20 O -0.05679 -0.00118 -0.06194 21 O 0.05204 -0.00011 -0.05980 22 O -0.02227 -0.01078 -0.02414 23 O 0.00089 0.03546 -0.04487 24 O -0.00449 0.00351 0.01332 25 O 0.00470 0.00096 0.01304 26 O -0.09678 -0.01373 -0.00107 27 O 0.08263 -0.00805 0.00030 28 O -0.00035 -0.01826 -0.34948 29 O -0.00123 0.00056 0.38260 30 O -0.46754 0.00174 -0.67329 31 O 0.46441 0.00239 -0.67071 32 O 0.00488 -0.01341 -0.02852 33 O -0.00638 0.03598 0.53665 34 O -0.00903 -0.01484 -0.06901 35 O 0.00786 -0.02316 -0.07446 36 O -0.02030 0.05174 0.03128 37 O 0.00515 -0.02554 -0.05705 38 O -0.01938 -0.00847 0.02893 39 O 0.02743 -0.00794 0.01990 40 O 0.02033 -0.04007 -0.01934 41 O 0.00812 -0.01465 0.01124 42 O -0.05833 0.03854 0.01849 43 O -0.00053 0.00061 1.52552 44 O -0.00025 0.00321 1.51241 45 O 0.00254 -0.00344 1.51276 46 Ru 0.00476 0.00304 1.64619 47 Ru 0.00115 0.00820 -2.46606 48 Ru -0.01269 -0.01170 0.04304 49 Ru -0.02430 0.01907 -0.32543 50 Ru -0.01162 -0.00652 0.01847 51 Ru 0.01049 0.02617 -0.00921 52 Ru 0.07026 -0.00281 0.07630 53 Ru 0.06509 0.05482 -0.02829 54 Ru 0.00027 0.00474 1.65481 55 Ru -0.00911 -0.00033 -2.43882 56 Ru 0.01303 -0.02604 0.26139 57 Ru -0.00218 0.05367 -0.27230 58 Ru -0.00803 0.00521 0.05610 59 Ru -0.00616 0.00465 -0.00896 60 Ru 0.00854 0.00005 0.00340 61 Ru -0.00018 -0.00989 1.65483 62 Ru -0.00158 -0.00896 -2.46056 63 Ru 0.01555 0.03112 0.28087 64 Ru -0.03067 -0.07662 -0.30304 65 Ru -0.01073 0.02604 0.02117 66 Ru -0.00280 0.00033 0.00361 67 O 0.03570 0.01256 0.04054 68 Ni -0.02138 -0.01005 0.05884 69 Ni -0.04397 -0.02812 0.04484 70 O -0.02496 -0.04524 0.02527 71 Ni 0.06833 -0.06285 0.01785 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O ORu O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.194363 -0.003656 20.141972 ( 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 0.048714 0.057209 23.347407 ( 0.0000, 0.0000, 0.0000) 9 O 3.204502 0.001911 22.684504 ( 0.0000, 0.0000, 0.0000) 10 O 1.236821 1.565719 21.406124 ( 0.0000, 0.0000, 0.0000) 11 O 5.149227 1.553126 21.409590 ( 0.0000, 0.0000, 0.0000) 12 O 0.102780 0.080983 25.900096 ( 0.0000, 0.0000, 0.0000) 13 O 4.488806 1.455002 24.805108 ( 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 3.196640 3.105094 20.159549 ( 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 -0.036304 3.129515 23.395409 ( 0.0000, 0.0000, 0.0000) 23 O 3.173354 3.090841 22.598963 ( 0.0000, 0.0000, 0.0000) 24 O 1.237223 4.656090 21.401570 ( 0.0000, 0.0000, 0.0000) 25 O 5.148992 4.654405 21.411127 ( 0.0000, 0.0000, 0.0000) 26 O 0.069763 3.131737 25.787212 ( 0.0000, 0.0000, 0.0000) 27 O 4.188978 4.653587 24.827085 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196585 6.218633 20.160924 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.041146 6.138330 23.392963 ( 0.0000, 0.0000, 0.0000) 37 O 3.175954 6.231597 22.598306 ( 0.0000, 0.0000, 0.0000) 38 O 1.238624 7.762002 21.425696 ( 0.0000, 0.0000, 0.0000) 39 O 5.148700 7.776362 21.423757 ( 0.0000, 0.0000, 0.0000) 40 O 0.196557 5.998237 25.844046 ( 0.0000, 0.0000, 0.0000) 41 O 4.509896 7.839455 24.808306 ( 0.0000, 0.0000, 0.0000) 42 O 2.041400 7.810536 24.760954 ( 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 -0.003682 0.002356 21.439337 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.191359 1.512624 21.439999 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.260039 -0.040194 25.159674 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.068391 1.466514 24.717626 ( 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 -0.003452 3.111124 21.421928 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191067 4.660615 21.406453 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.308952 4.669320 24.768347 ( 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 -0.004818 6.207443 21.454738 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190988 7.808941 21.441644 ( 0.0000, 0.0000, 0.0000) 67 O 3.203966 -0.019270 26.833591 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.267485 6.343290 24.476624 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.270479 2.979231 24.481458 ( 0.0000, 0.0000, 2.8000) 70 O 2.052197 1.499018 24.784806 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.076689 7.805766 24.704765 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:49:29 -3.34 +inf -507.741661 3 1 +3.6789 iter: 2 00:50:32 -3.13 -2.86 -509.890587 2 1 +3.8170 iter: 3 00:51:35 -3.09 -1.91 -507.701313 3 1 +3.9779 iter: 4 00:52:38 -3.65 -3.02 -507.706971 3 1 +3.8406 iter: 5 00:53:41 -4.12 -3.57 -507.708556 2 1 +3.8163 iter: 6 00:54:44 -4.60 -3.75 -507.707979 2 1 +3.8178 iter: 7 00:55:47 -5.26 -3.59 -507.708155 2 1 +3.8193 iter: 8 00:56:50 -5.46 -3.78 -507.708599 2 1 +3.8127 iter: 9 00:57:53 -5.84 -4.05 -507.708683 2 1 +3.8137 iter: 10 00:58:56 -6.03 -4.10 -507.708562 2 1 +3.8078 iter: 11 00:59:59 -6.38 -3.98 -507.708573 2 1 +3.8137 iter: 12 01:01:02 -6.52 -4.29 -507.708357 2 1 +3.8129 iter: 13 01:02:05 -6.86 -4.58 -507.708599 2 1 +3.8136 iter: 14 01:03:08 -6.96 -4.39 -507.708352 2 1 +3.8155 iter: 15 01:04:11 -7.45 -4.43 -507.708509 2 1 +3.8159 Converged after 15 iterations. Dipole moment: (-63.034585, -54.717413, -0.218247) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.812127) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000735) 1 O ( 0.000000, 0.000000, 0.026768) 2 O ( 0.000000, 0.000000, -0.009326) 3 O ( 0.000000, 0.000000, -0.009240) 4 O ( 0.000000, 0.000000, -0.020754) 5 O ( 0.000000, 0.000000, 0.002147) 6 O ( 0.000000, 0.000000, -0.000760) 7 O ( 0.000000, 0.000000, -0.000408) 8 O ( 0.000000, 0.000000, 0.045823) 9 O ( 0.000000, 0.000000, -0.008281) 10 O ( 0.000000, 0.000000, 0.004902) 11 O ( 0.000000, 0.000000, -0.001072) 12 O ( 0.000000, 0.000000, -0.201693) 13 O ( 0.000000, 0.000000, 0.078081) 14 O ( 0.000000, 0.000000, -0.000453) 15 O ( 0.000000, 0.000000, 0.024442) 16 O ( 0.000000, 0.000000, -0.009735) 17 O ( 0.000000, 0.000000, -0.009477) 18 O ( 0.000000, 0.000000, -0.005773) 19 O ( 0.000000, 0.000000, -0.004086) 20 O ( 0.000000, 0.000000, -0.001268) 21 O ( 0.000000, 0.000000, -0.000816) 22 O ( 0.000000, 0.000000, 0.007889) 23 O ( 0.000000, 0.000000, 0.061944) 24 O ( 0.000000, 0.000000, -0.004015) 25 O ( 0.000000, 0.000000, 0.002693) 26 O ( 0.000000, 0.000000, -0.033757) 27 O ( 0.000000, 0.000000, 0.009098) 28 O ( 0.000000, 0.000000, -0.001380) 29 O ( 0.000000, 0.000000, 0.024597) 30 O ( 0.000000, 0.000000, -0.009518) 31 O ( 0.000000, 0.000000, -0.009538) 32 O ( 0.000000, 0.000000, -0.005825) 33 O ( 0.000000, 0.000000, -0.000340) 34 O ( 0.000000, 0.000000, -0.000466) 35 O ( 0.000000, 0.000000, -0.000569) 36 O ( 0.000000, 0.000000, 0.024865) 37 O ( 0.000000, 0.000000, 0.054683) 38 O ( 0.000000, 0.000000, 0.002133) 39 O ( 0.000000, 0.000000, -0.001619) 40 O ( 0.000000, 0.000000, -0.091543) 41 O ( 0.000000, 0.000000, 0.110463) 42 O ( 0.000000, 0.000000, 0.061971) 43 O ( 0.000000, 0.000000, 0.138134) 44 O ( 0.000000, 0.000000, 0.138563) 45 O ( 0.000000, 0.000000, 0.137945) 46 Ru ( 0.000000, 0.000000, -0.144523) 47 Ru ( 0.000000, 0.000000, 0.569368) 48 Ru ( 0.000000, 0.000000, -0.055387) 49 Ru ( 0.000000, 0.000000, 0.014867) 50 Ru ( 0.000000, 0.000000, 0.010965) 51 Ru ( 0.000000, 0.000000, -0.103491) 52 Ru ( 0.000000, 0.000000, -0.002711) 53 Ru ( 0.000000, 0.000000, -0.631486) 54 Ru ( 0.000000, 0.000000, -0.132632) 55 Ru ( 0.000000, 0.000000, 0.571130) 56 Ru ( 0.000000, 0.000000, -0.075648) 57 Ru ( 0.000000, 0.000000, -0.007594) 58 Ru ( 0.000000, 0.000000, 0.157782) 59 Ru ( 0.000000, 0.000000, -0.107833) 60 Ru ( 0.000000, 0.000000, -0.657429) 61 Ru ( 0.000000, 0.000000, -0.146786) 62 Ru ( 0.000000, 0.000000, 0.565524) 63 Ru ( 0.000000, 0.000000, -0.072630) 64 Ru ( 0.000000, 0.000000, 0.025089) 65 Ru ( 0.000000, 0.000000, 0.098190) 66 Ru ( 0.000000, 0.000000, -0.112647) 67 O ( 0.000000, 0.000000, -0.046306) 68 Ni ( 0.000000, 0.000000, 1.192010) 69 Ni ( 0.000000, 0.000000, 1.212413) 70 O ( 0.000000, 0.000000, 0.041256) 71 Ni ( 0.000000, 0.000000, 0.940427) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +401.852517 Potential: -548.833679 External: +0.000000 XC: -383.195258 Entropy (-ST): -1.591885 Local: +23.263852 -------------------------- Free energy: -508.504451 Extrapolated: -507.708509 Dipole-layer corrected work functions: 5.649708, 6.311852 eV Spin contamination: 3.209578 electrons Fermi level: -5.98078 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.18333 0.29448 -5.93294 0.12754 0 335 -6.14196 0.27788 -5.91344 0.11258 0 336 -6.07821 0.24199 -5.87877 0.08834 0 337 -6.02502 0.20294 -5.84693 0.06925 1 334 -6.13881 0.27642 -5.97883 0.16505 1 335 -6.09836 0.25473 -5.88607 0.09316 1 336 -6.04359 0.21735 -5.86226 0.07804 1 337 -6.03528 0.21099 -5.83459 0.06273 Gap: 0.010 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=334, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00749 0.01579 -0.34370 1 O 0.00316 -0.00013 0.41485 2 O -0.47579 -0.00445 -0.67272 3 O 0.47269 -0.00205 -0.66932 4 O 0.00107 0.00734 0.00124 5 O -0.00251 0.00354 0.54435 6 O -0.01868 0.00619 -0.06013 7 O 0.01253 0.02026 -0.06978 8 O -0.00440 -0.00638 0.00705 9 O 0.01335 -0.00002 0.00894 10 O 0.01026 -0.00629 0.02075 11 O 0.00517 0.00567 0.00523 12 O 0.00053 -0.01318 0.01124 13 O -0.00789 -0.01668 0.01857 14 O 0.01082 0.00189 -0.32882 15 O -0.00049 0.00328 0.38959 16 O -0.47611 0.00152 -0.67210 17 O 0.48179 0.00048 -0.67104 18 O -0.00022 0.01285 -0.02852 19 O -0.02835 -0.05127 0.25894 20 O -0.05666 -0.00093 -0.06247 21 O 0.05202 0.00019 -0.06006 22 O -0.01836 0.00699 0.00524 23 O -0.00304 0.02202 -0.00385 24 O -0.01389 0.00800 0.01574 25 O 0.00323 0.00475 0.01295 26 O -0.09502 -0.01960 -0.00897 27 O 0.03010 -0.01029 -0.00658 28 O -0.00046 -0.01806 -0.34921 29 O -0.00140 0.00040 0.38265 30 O -0.46763 0.00177 -0.67279 31 O 0.46451 0.00243 -0.67021 32 O 0.00310 -0.00188 -0.03418 33 O -0.00602 0.03692 0.53900 34 O -0.00963 -0.01444 -0.06704 35 O 0.00838 -0.02294 -0.07227 36 O -0.01428 0.03335 0.02024 37 O 0.00606 -0.01036 -0.00987 38 O -0.01544 -0.00609 0.02845 39 O 0.01408 -0.00386 0.01654 40 O 0.02610 -0.05356 -0.01460 41 O 0.01263 -0.02338 0.01341 42 O -0.01494 0.01788 0.02207 43 O -0.00054 0.00048 1.52567 44 O -0.00027 0.00302 1.51282 45 O 0.00257 -0.00323 1.51309 46 Ru 0.00469 0.00279 1.64736 47 Ru 0.00113 0.00801 -2.46499 48 Ru -0.01311 -0.01181 0.04646 49 Ru -0.02433 0.01870 -0.32211 50 Ru -0.00834 -0.01540 0.00603 51 Ru 0.01152 0.01791 0.00325 52 Ru 0.05826 0.00188 0.04451 53 Ru -0.00430 0.03921 -0.01036 54 Ru 0.00027 0.00489 1.65606 55 Ru -0.00905 0.00015 -2.43752 56 Ru 0.01324 -0.02531 0.26160 57 Ru -0.00219 0.05421 -0.26882 58 Ru -0.00547 -0.00109 0.02270 59 Ru 0.00428 0.00184 -0.02019 60 Ru 0.05443 0.01185 -0.00588 61 Ru -0.00027 -0.00975 1.65615 62 Ru -0.00154 -0.00920 -2.45976 63 Ru 0.01633 0.03128 0.27980 64 Ru -0.02983 -0.07693 -0.29960 65 Ru -0.00750 0.02005 0.01767 66 Ru 0.00153 0.00188 0.01114 67 O 0.03614 0.00641 0.05242 68 Ni -0.02981 -0.00713 0.03583 69 Ni -0.03566 -0.00413 0.01994 70 O -0.02783 -0.05032 0.02854 71 Ni 0.04597 -0.04290 0.02151 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O ORu O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193841 -0.002927 20.142781 ( 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 0.046165 0.059408 23.348729 ( 0.0000, 0.0000, 0.0000) 9 O 3.204995 0.002301 22.684517 ( 0.0000, 0.0000, 0.0000) 10 O 1.237686 1.565607 21.406120 ( 0.0000, 0.0000, 0.0000) 11 O 5.150269 1.554700 21.408614 ( 0.0000, 0.0000, 0.0000) 12 O 0.098860 0.082831 25.910017 ( 0.0000, 0.0000, 0.0000) 13 O 4.485260 1.455820 24.807574 ( 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 3.196698 3.106755 20.159805 ( 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 -0.036006 3.127969 23.393998 ( 0.0000, 0.0000, 0.0000) 23 O 3.174437 3.092377 22.597856 ( 0.0000, 0.0000, 0.0000) 24 O 1.237729 4.656984 21.401943 ( 0.0000, 0.0000, 0.0000) 25 O 5.149616 4.654548 21.411058 ( 0.0000, 0.0000, 0.0000) 26 O 0.066709 3.125124 25.786570 ( 0.0000, 0.0000, 0.0000) 27 O 4.190601 4.653464 24.827491 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196905 6.218151 20.160656 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.044765 6.137573 23.395041 ( 0.0000, 0.0000, 0.0000) 37 O 3.177676 6.231939 22.597043 ( 0.0000, 0.0000, 0.0000) 38 O 1.237568 7.762149 21.428325 ( 0.0000, 0.0000, 0.0000) 39 O 5.149744 7.778295 21.424680 ( 0.0000, 0.0000, 0.0000) 40 O 0.204471 5.983424 25.845016 ( 0.0000, 0.0000, 0.0000) 41 O 4.511869 7.840464 24.814967 ( 0.0000, 0.0000, 0.0000) 42 O 2.039134 7.813825 24.765838 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003906 0.003765 21.440542 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192177 1.513640 21.439465 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.263054 -0.039697 25.168844 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.071279 1.463961 24.721021 ( 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 -0.002670 3.111915 21.422266 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191182 4.661370 21.406695 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.309925 4.664000 24.765823 ( 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 -0.005274 6.208094 21.456534 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190814 7.810139 21.441679 ( 0.0000, 0.0000, 0.0000) 67 O 3.210805 -0.018611 26.842061 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.268122 6.345444 24.478982 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.267529 2.978726 24.483969 ( 0.0000, 0.0000, 2.8000) 70 O 2.052746 1.496901 24.788971 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.079250 7.804156 24.713135 ( 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 01:06:27 -2.54 +inf -507.724645 3 1 +3.8081 iter: 2 01:07:31 -3.36 -3.08 -507.761177 3 1 +3.9896 iter: 3 01:08:34 -3.71 -2.75 -507.855870 3 1 +3.7933 iter: 4 01:09:36 -3.84 -2.55 -507.708937 3 1 +3.7914 iter: 5 01:10:40 -4.51 -3.22 -507.711553 3 1 +3.8503 iter: 6 01:11:42 -4.97 -3.48 -507.711925 2 1 +3.8585 iter: 7 01:12:45 -5.35 -3.67 -507.712059 2 1 +3.8540 iter: 8 01:13:49 -5.60 -3.78 -507.712022 2 1 +3.8584 iter: 9 01:14:51 -5.41 -3.90 -507.712872 3 1 +3.8534 iter: 10 01:15:54 -5.55 -3.73 -507.711480 2 1 +3.8581 iter: 11 01:16:57 -5.98 -4.02 -507.712125 2 1 +3.8603 iter: 12 01:18:00 -6.50 -4.22 -507.711775 2 1 +3.8590 iter: 13 01:19:02 -6.86 -4.33 -507.712014 2 1 +3.8632 iter: 14 01:20:05 -7.06 -4.36 -507.711974 2 1 +3.8633 iter: 15 01:21:08 -7.22 -4.42 -507.712018 2 1 +3.8635 iter: 16 01:22:11 -7.23 -4.56 -507.712031 2 1 +3.8659 iter: 17 01:23:14 -7.09 -4.42 -507.712314 2 1 +3.8645 iter: 18 01:24:17 -7.19 -4.34 -507.711972 2 1 +3.8649 iter: 19 01:25:19 -7.58 -4.57 -507.712167 2 1 +3.8672 Converged after 19 iterations. Dipole moment: (-62.612005, -55.190603, -0.217051) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.859345) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000682) 1 O ( 0.000000, 0.000000, 0.026799) 2 O ( 0.000000, 0.000000, -0.009381) 3 O ( 0.000000, 0.000000, -0.009289) 4 O ( 0.000000, 0.000000, -0.020814) 5 O ( 0.000000, 0.000000, 0.002240) 6 O ( 0.000000, 0.000000, -0.000781) 7 O ( 0.000000, 0.000000, -0.000434) 8 O ( 0.000000, 0.000000, 0.047452) 9 O ( 0.000000, 0.000000, -0.008372) 10 O ( 0.000000, 0.000000, 0.004814) 11 O ( 0.000000, 0.000000, -0.001114) 12 O ( 0.000000, 0.000000, -0.204484) 13 O ( 0.000000, 0.000000, 0.079142) 14 O ( 0.000000, 0.000000, -0.000446) 15 O ( 0.000000, 0.000000, 0.024476) 16 O ( 0.000000, 0.000000, -0.009759) 17 O ( 0.000000, 0.000000, -0.009510) 18 O ( 0.000000, 0.000000, -0.005797) 19 O ( 0.000000, 0.000000, -0.004198) 20 O ( 0.000000, 0.000000, -0.001237) 21 O ( 0.000000, 0.000000, -0.000822) 22 O ( 0.000000, 0.000000, 0.008496) 23 O ( 0.000000, 0.000000, 0.062114) 24 O ( 0.000000, 0.000000, -0.004132) 25 O ( 0.000000, 0.000000, 0.002942) 26 O ( 0.000000, 0.000000, -0.032596) 27 O ( 0.000000, 0.000000, 0.008739) 28 O ( 0.000000, 0.000000, -0.001312) 29 O ( 0.000000, 0.000000, 0.024623) 30 O ( 0.000000, 0.000000, -0.009580) 31 O ( 0.000000, 0.000000, -0.009589) 32 O ( 0.000000, 0.000000, -0.005785) 33 O ( 0.000000, 0.000000, -0.000399) 34 O ( 0.000000, 0.000000, -0.000462) 35 O ( 0.000000, 0.000000, -0.000594) 36 O ( 0.000000, 0.000000, 0.025912) 37 O ( 0.000000, 0.000000, 0.054331) 38 O ( 0.000000, 0.000000, 0.002355) 39 O ( 0.000000, 0.000000, -0.001425) 40 O ( 0.000000, 0.000000, -0.088514) 41 O ( 0.000000, 0.000000, 0.110560) 42 O ( 0.000000, 0.000000, 0.062496) 43 O ( 0.000000, 0.000000, 0.138392) 44 O ( 0.000000, 0.000000, 0.138743) 45 O ( 0.000000, 0.000000, 0.138161) 46 Ru ( 0.000000, 0.000000, -0.144801) 47 Ru ( 0.000000, 0.000000, 0.569083) 48 Ru ( 0.000000, 0.000000, -0.055329) 49 Ru ( 0.000000, 0.000000, 0.015321) 50 Ru ( 0.000000, 0.000000, 0.017715) 51 Ru ( 0.000000, 0.000000, -0.102682) 52 Ru ( 0.000000, 0.000000, -0.002491) 53 Ru ( 0.000000, 0.000000, -0.634759) 54 Ru ( 0.000000, 0.000000, -0.132251) 55 Ru ( 0.000000, 0.000000, 0.570558) 56 Ru ( 0.000000, 0.000000, -0.075820) 57 Ru ( 0.000000, 0.000000, -0.007216) 58 Ru ( 0.000000, 0.000000, 0.154756) 59 Ru ( 0.000000, 0.000000, -0.107105) 60 Ru ( 0.000000, 0.000000, -0.650991) 61 Ru ( 0.000000, 0.000000, -0.146493) 62 Ru ( 0.000000, 0.000000, 0.565476) 63 Ru ( 0.000000, 0.000000, -0.072931) 64 Ru ( 0.000000, 0.000000, 0.024802) 65 Ru ( 0.000000, 0.000000, 0.103586) 66 Ru ( 0.000000, 0.000000, -0.116687) 67 O ( 0.000000, 0.000000, -0.046415) 68 Ni ( 0.000000, 0.000000, 1.198215) 69 Ni ( 0.000000, 0.000000, 1.218213) 70 O ( 0.000000, 0.000000, 0.041214) 71 Ni ( 0.000000, 0.000000, 0.956129) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +401.937491 Potential: -548.926034 External: +0.000000 XC: -383.195051 Entropy (-ST): -1.589519 Local: +23.266186 -------------------------- Free energy: -508.506927 Extrapolated: -507.712167 Dipole-layer corrected work functions: 5.649884, 6.308399 eV Spin contamination: 3.202143 electrons Fermi level: -5.97914 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.18306 0.29495 -5.93002 0.12653 0 335 -6.14059 0.27801 -5.91087 0.11189 0 336 -6.07903 0.24361 -5.87545 0.08725 0 337 -6.02832 0.20684 -5.84530 0.06926 1 334 -6.13806 0.27683 -5.97590 0.16396 1 335 -6.09714 0.25498 -5.88413 0.09295 1 336 -6.04544 0.21997 -5.86022 0.07780 1 337 -6.03467 0.21179 -5.83070 0.06159 Gap: 0.012 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=334, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00751 0.01612 -0.34435 1 O 0.00354 -0.00020 0.41637 2 O -0.47509 -0.00405 -0.67341 3 O 0.47215 -0.00184 -0.67003 4 O 0.00570 0.00565 -0.00946 5 O -0.00097 0.00349 0.54909 6 O -0.01915 0.00666 -0.05991 7 O 0.01262 0.02102 -0.07050 8 O 0.00521 0.01425 0.00038 9 O 0.01395 0.00409 -0.01755 10 O 0.00493 0.00328 0.02507 11 O -0.00449 0.00913 0.00729 12 O -0.00373 0.04648 -0.03239 13 O 0.03603 -0.03769 0.01449 14 O 0.01075 0.00198 -0.32942 15 O -0.00052 0.00303 0.38999 16 O -0.47551 0.00117 -0.67285 17 O 0.48118 0.00024 -0.67188 18 O -0.00064 -0.00132 -0.03438 19 O -0.02606 -0.04799 0.25680 20 O -0.05630 -0.00073 -0.06459 21 O 0.05181 0.00066 -0.06192 22 O -0.01262 0.02957 0.03469 23 O -0.00826 0.00184 0.03243 24 O -0.02261 0.01399 0.02170 25 O -0.00254 0.00645 0.01767 26 O -0.08645 -0.00751 0.00989 27 O 0.00563 -0.00688 -0.00398 28 O -0.00065 -0.01749 -0.34976 29 O -0.00173 0.00005 0.38206 30 O -0.46692 0.00183 -0.67348 31 O 0.46379 0.00250 -0.67088 32 O 0.00091 0.01205 -0.02941 33 O -0.00447 0.03992 0.54685 34 O -0.00926 -0.01366 -0.06818 35 O 0.00784 -0.02228 -0.07315 36 O -0.00342 0.02304 0.00626 37 O 0.01118 0.00393 0.02623 38 O -0.01249 -0.00363 0.02992 39 O -0.00659 -0.00744 0.01438 40 O 0.05586 -0.00557 0.02126 41 O 0.01686 -0.04793 0.04789 42 O 0.04980 -0.00827 0.04141 43 O -0.00058 0.00084 1.52510 44 O -0.00033 0.00262 1.51282 45 O 0.00262 -0.00349 1.51278 46 Ru 0.00461 0.00345 1.64487 47 Ru 0.00095 0.00855 -2.46487 48 Ru -0.01476 -0.00907 0.04533 49 Ru -0.02480 0.01879 -0.32051 50 Ru 0.00163 -0.01823 0.00630 51 Ru 0.00935 0.00938 0.01626 52 Ru 0.01824 0.01909 -0.00189 53 Ru -0.06589 0.00189 0.01332 54 Ru 0.00028 0.00485 1.65363 55 Ru -0.00889 -0.00015 -2.43749 56 Ru 0.01354 -0.02079 0.25964 57 Ru -0.00262 0.05410 -0.26547 58 Ru -0.00610 -0.01100 0.00106 59 Ru 0.01319 0.00187 -0.03454 60 Ru 0.06013 0.02193 -0.01352 61 Ru -0.00041 -0.01030 1.65352 62 Ru -0.00149 -0.00931 -2.45960 63 Ru 0.01756 0.02703 0.27722 64 Ru -0.02827 -0.07797 -0.29591 65 Ru -0.00699 0.01716 0.01187 66 Ru 0.00474 -0.00308 0.01830 67 O 0.01886 0.01195 0.07480 68 Ni -0.03445 0.00008 0.01517 69 Ni -0.01798 0.00009 -0.00032 70 O -0.02307 -0.04326 0.02444 71 Ni 0.02053 -0.02050 0.01387 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O ORu O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193338 -0.002015 20.143511 ( 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 0.043394 0.062352 23.350157 ( 0.0000, 0.0000, 0.0000) 9 O 3.205746 0.002866 22.684007 ( 0.0000, 0.0000, 0.0000) 10 O 1.238698 1.565629 21.406488 ( 0.0000, 0.0000, 0.0000) 11 O 5.151327 1.556705 21.407600 ( 0.0000, 0.0000, 0.0000) 12 O 0.094227 0.086159 25.920930 ( 0.0000, 0.0000, 0.0000) 13 O 4.482013 1.456124 24.810624 ( 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 3.196747 3.108515 20.159631 ( 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 -0.035766 3.126719 23.393089 ( 0.0000, 0.0000, 0.0000) 23 O 3.175498 3.093961 22.597362 ( 0.0000, 0.0000, 0.0000) 24 O 1.237967 4.658263 21.402730 ( 0.0000, 0.0000, 0.0000) 25 O 5.150244 4.654792 21.411260 ( 0.0000, 0.0000, 0.0000) 26 O 0.062174 3.117430 25.786123 ( 0.0000, 0.0000, 0.0000) 27 O 4.192309 4.653254 24.827898 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197255 6.217894 20.160044 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.048919 6.136914 23.397424 ( 0.0000, 0.0000, 0.0000) 37 O 3.179849 6.232548 22.596264 ( 0.0000, 0.0000, 0.0000) 38 O 1.236200 7.762302 21.431803 ( 0.0000, 0.0000, 0.0000) 39 O 5.150658 7.780407 21.425923 ( 0.0000, 0.0000, 0.0000) 40 O 0.214779 5.966736 25.846794 ( 0.0000, 0.0000, 0.0000) 41 O 4.514348 7.840701 24.823821 ( 0.0000, 0.0000, 0.0000) 42 O 2.037898 7.817152 24.772330 ( 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 -0.004031 0.005123 21.442110 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.193223 1.514949 21.439239 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.266353 -0.038582 25.179193 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.073224 1.460690 24.725407 ( 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 -0.001846 3.112606 21.422483 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191608 4.662286 21.406511 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.310421 4.658157 24.762735 ( 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 -0.005899 6.209113 21.458735 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190707 7.811350 21.442062 ( 0.0000, 0.0000, 0.0000) 67 O 3.218792 -0.017601 26.853077 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.268453 6.347897 24.481662 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.264103 2.978295 24.486655 ( 0.0000, 0.0000, 2.8000) 70 O 2.053205 1.494067 24.794071 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.082187 7.802337 24.722990 ( 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 01:27:36 -2.42 +inf -507.766648 3 1 +3.8846 iter: 2 01:28:39 -2.70 -2.77 -511.585970 3 1 +3.6817 iter: 3 01:29:42 -2.68 -1.83 -507.621324 3 1 +3.7745 iter: 4 01:30:45 -3.28 -2.93 -507.700423 3 1 +3.8321 iter: 5 01:31:49 -3.71 -3.27 -507.714254 3 1 +3.9265 iter: 6 01:32:51 -4.13 -3.23 -507.714391 3 1 +3.9133 iter: 7 01:33:54 -4.73 -3.60 -507.714849 2 1 +3.9083 iter: 8 01:34:57 -5.18 -3.63 -507.714342 2 1 +3.9168 iter: 9 01:36:00 -5.43 -3.53 -507.714981 2 1 +3.9233 iter: 10 01:37:02 -5.29 -3.84 -507.713865 3 1 +3.9154 iter: 11 01:38:05 -5.58 -3.90 -507.714390 2 1 +3.9238 iter: 12 01:39:08 -5.86 -3.96 -507.714133 2 1 +3.9214 iter: 13 01:40:11 -6.15 -3.98 -507.714932 2 1 +3.9243 iter: 14 01:41:14 -6.57 -4.20 -507.714612 2 1 +3.9276 iter: 15 01:42:16 -6.95 -4.16 -507.714847 2 1 +3.9268 iter: 16 01:43:19 -7.25 -4.42 -507.714708 2 1 +3.9268 iter: 17 01:44:22 -7.12 -4.46 -507.714840 2 1 +3.9296 iter: 18 01:45:25 -6.84 -4.55 -507.714830 2 1 +3.9307 iter: 19 01:46:28 -7.20 -4.73 -507.715113 2 1 +3.9326 iter: 20 01:47:30 -7.28 -4.55 -507.714870 2 1 +3.9330 iter: 21 01:48:33 -7.57 -4.59 -507.714977 2 1 +3.9325 Converged after 21 iterations. Dipole moment: (-62.002478, -55.863131, -0.216543) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.926391) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000568) 1 O ( 0.000000, 0.000000, 0.026740) 2 O ( 0.000000, 0.000000, -0.009224) 3 O ( 0.000000, 0.000000, -0.009122) 4 O ( 0.000000, 0.000000, -0.020785) 5 O ( 0.000000, 0.000000, 0.002259) 6 O ( 0.000000, 0.000000, -0.000790) 7 O ( 0.000000, 0.000000, -0.000443) 8 O ( 0.000000, 0.000000, 0.049576) 9 O ( 0.000000, 0.000000, -0.008646) 10 O ( 0.000000, 0.000000, 0.004709) 11 O ( 0.000000, 0.000000, -0.001149) 12 O ( 0.000000, 0.000000, -0.206127) 13 O ( 0.000000, 0.000000, 0.079829) 14 O ( 0.000000, 0.000000, -0.000371) 15 O ( 0.000000, 0.000000, 0.024445) 16 O ( 0.000000, 0.000000, -0.009565) 17 O ( 0.000000, 0.000000, -0.009335) 18 O ( 0.000000, 0.000000, -0.005778) 19 O ( 0.000000, 0.000000, -0.004226) 20 O ( 0.000000, 0.000000, -0.001202) 21 O ( 0.000000, 0.000000, -0.000819) 22 O ( 0.000000, 0.000000, 0.008753) 23 O ( 0.000000, 0.000000, 0.062522) 24 O ( 0.000000, 0.000000, -0.004115) 25 O ( 0.000000, 0.000000, 0.003139) 26 O ( 0.000000, 0.000000, -0.031464) 27 O ( 0.000000, 0.000000, 0.008883) 28 O ( 0.000000, 0.000000, -0.001157) 29 O ( 0.000000, 0.000000, 0.024579) 30 O ( 0.000000, 0.000000, -0.009419) 31 O ( 0.000000, 0.000000, -0.009417) 32 O ( 0.000000, 0.000000, -0.005704) 33 O ( 0.000000, 0.000000, -0.000439) 34 O ( 0.000000, 0.000000, -0.000437) 35 O ( 0.000000, 0.000000, -0.000598) 36 O ( 0.000000, 0.000000, 0.027100) 37 O ( 0.000000, 0.000000, 0.054068) 38 O ( 0.000000, 0.000000, 0.002651) 39 O ( 0.000000, 0.000000, -0.001181) 40 O ( 0.000000, 0.000000, -0.083523) 41 O ( 0.000000, 0.000000, 0.110698) 42 O ( 0.000000, 0.000000, 0.063068) 43 O ( 0.000000, 0.000000, 0.137930) 44 O ( 0.000000, 0.000000, 0.138226) 45 O ( 0.000000, 0.000000, 0.137678) 46 Ru ( 0.000000, 0.000000, -0.143223) 47 Ru ( 0.000000, 0.000000, 0.566990) 48 Ru ( 0.000000, 0.000000, -0.054760) 49 Ru ( 0.000000, 0.000000, 0.015496) 50 Ru ( 0.000000, 0.000000, 0.026717) 51 Ru ( 0.000000, 0.000000, -0.101452) 52 Ru ( 0.000000, 0.000000, -0.002724) 53 Ru ( 0.000000, 0.000000, -0.634654) 54 Ru ( 0.000000, 0.000000, -0.130139) 55 Ru ( 0.000000, 0.000000, 0.568459) 56 Ru ( 0.000000, 0.000000, -0.075456) 57 Ru ( 0.000000, 0.000000, -0.006946) 58 Ru ( 0.000000, 0.000000, 0.150541) 59 Ru ( 0.000000, 0.000000, -0.104867) 60 Ru ( 0.000000, 0.000000, -0.640286) 61 Ru ( 0.000000, 0.000000, -0.144319) 62 Ru ( 0.000000, 0.000000, 0.563615) 63 Ru ( 0.000000, 0.000000, -0.072702) 64 Ru ( 0.000000, 0.000000, 0.024171) 65 Ru ( 0.000000, 0.000000, 0.109982) 66 Ru ( 0.000000, 0.000000, -0.122024) 67 O ( 0.000000, 0.000000, -0.046586) 68 Ni ( 0.000000, 0.000000, 1.204477) 69 Ni ( 0.000000, 0.000000, 1.224031) 70 O ( 0.000000, 0.000000, 0.041231) 71 Ni ( 0.000000, 0.000000, 0.976056) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +401.833089 Potential: -548.871712 External: +0.000000 XC: -383.155815 Entropy (-ST): -1.587580 Local: +23.273252 -------------------------- Free energy: -508.508767 Extrapolated: -507.714977 Dipole-layer corrected work functions: 5.649402, 6.306375 eV Spin contamination: 3.175155 electrons Fermi level: -5.97789 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.18340 0.29549 -5.92689 0.12507 0 335 -6.13969 0.27817 -5.90809 0.11075 0 336 -6.08157 0.24608 -5.87235 0.08606 0 337 -6.03219 0.21084 -5.84461 0.06957 1 334 -6.13742 0.27712 -5.97244 0.16213 1 335 -6.09606 0.25509 -5.88242 0.09265 1 336 -6.04854 0.22321 -5.85897 0.07780 1 337 -6.03396 0.21221 -5.82694 0.06034 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=334, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00736 0.01613 -0.34338 1 O 0.00398 -0.00089 0.41778 2 O -0.47437 -0.00396 -0.67280 3 O 0.47166 -0.00199 -0.66948 4 O 0.01111 0.00076 -0.02102 5 O 0.00096 0.00147 0.56036 6 O -0.02024 0.00674 -0.05798 7 O 0.01314 0.02190 -0.06944 8 O 0.01406 0.01424 0.00125 9 O 0.01397 0.00538 -0.02618 10 O -0.00009 0.01388 0.02527 11 O -0.01729 0.00725 0.00732 12 O 0.00589 0.06228 0.01467 13 O 0.08725 -0.04977 0.00280 14 O 0.01073 0.00220 -0.32775 15 O -0.00052 0.00289 0.39056 16 O -0.47503 0.00126 -0.67224 17 O 0.48065 0.00047 -0.67139 18 O -0.00107 -0.01865 -0.03413 19 O -0.02282 -0.04496 0.25740 20 O -0.05574 -0.00007 -0.06626 21 O 0.05128 0.00135 -0.06322 22 O -0.00664 0.04167 0.06578 23 O -0.01139 -0.01910 0.06968 24 O -0.02785 0.01831 0.02291 25 O -0.00847 0.00876 0.01679 26 O -0.05978 0.01741 0.00721 27 O -0.02748 -0.00340 -0.00855 28 O -0.00088 -0.01708 -0.34887 29 O -0.00199 0.00008 0.38191 30 O -0.46641 0.00177 -0.67281 31 O 0.46326 0.00243 -0.67017 32 O -0.00167 0.02958 -0.01667 33 O -0.00334 0.04374 0.56100 34 O -0.00947 -0.01265 -0.06727 35 O 0.00800 -0.02161 -0.07183 36 O -0.00009 0.01593 -0.00116 37 O 0.01589 0.01977 0.06708 38 O -0.00620 0.00175 0.02846 39 O -0.03047 -0.01886 0.00821 40 O 0.05052 0.02873 0.02308 41 O 0.00084 -0.04942 0.08174 42 O 0.11509 -0.01787 0.05640 43 O -0.00062 0.00057 1.52508 44 O -0.00042 0.00233 1.51321 45 O 0.00271 -0.00333 1.51298 46 Ru 0.00447 0.00318 1.64565 47 Ru 0.00072 0.00830 -2.46180 48 Ru -0.01611 -0.00683 0.05135 49 Ru -0.02527 0.01754 -0.31559 50 Ru 0.00971 -0.01339 -0.00274 51 Ru 0.00541 0.00292 0.02194 52 Ru -0.01470 0.00955 0.02096 53 Ru -0.12090 -0.02357 0.02159 54 Ru 0.00031 0.00503 1.65466 55 Ru -0.00869 0.00070 -2.43447 56 Ru 0.01337 -0.01682 0.25952 57 Ru -0.00265 0.05534 -0.25932 58 Ru -0.00141 -0.01071 -0.02334 59 Ru 0.01560 0.00290 -0.03690 60 Ru 0.06609 0.03305 -0.01765 61 Ru -0.00058 -0.01013 1.65448 62 Ru -0.00139 -0.00974 -2.45704 63 Ru 0.01869 0.02488 0.27626 64 Ru -0.02688 -0.07874 -0.28823 65 Ru -0.00686 0.00891 0.00589 66 Ru 0.00591 -0.00673 0.02048 67 O 0.01165 0.01554 0.07177 68 Ni -0.03146 0.00519 -0.00736 69 Ni 0.00289 0.00646 -0.02173 70 O -0.01960 -0.03360 0.00993 71 Ni -0.00727 -0.00112 0.00318 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.192395 -0.000302 20.144491 ( 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 0.038019 0.068466 23.353224 ( 0.0000, 0.0000, 0.0000) 9 O 3.207229 0.004143 22.682437 ( 0.0000, 0.0000, 0.0000) 10 O 1.240646 1.566089 21.407247 ( 0.0000, 0.0000, 0.0000) 11 O 5.153100 1.560923 21.405472 ( 0.0000, 0.0000, 0.0000) 12 O 0.084858 0.093314 25.945004 ( 0.0000, 0.0000, 0.0000) 13 O 4.477537 1.456142 24.816728 ( 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 3.196788 3.111531 20.159072 ( 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 -0.035071 3.124439 23.392463 ( 0.0000, 0.0000, 0.0000) 23 O 3.177408 3.096399 22.598021 ( 0.0000, 0.0000, 0.0000) 24 O 1.238257 4.661070 21.404447 ( 0.0000, 0.0000, 0.0000) 25 O 5.151338 4.655337 21.411654 ( 0.0000, 0.0000, 0.0000) 26 O 0.053603 3.101984 25.784798 ( 0.0000, 0.0000, 0.0000) 27 O 4.194029 4.652811 24.828366 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197839 6.218039 20.158978 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.057371 6.135192 23.402133 ( 0.0000, 0.0000, 0.0000) 37 O 3.184367 6.234535 22.596426 ( 0.0000, 0.0000, 0.0000) 38 O 1.233514 7.762821 21.439022 ( 0.0000, 0.0000, 0.0000) 39 O 5.151797 7.784516 21.428300 ( 0.0000, 0.0000, 0.0000) 40 O 0.236137 5.933108 25.850401 ( 0.0000, 0.0000, 0.0000) 41 O 4.518821 7.840801 24.843400 ( 0.0000, 0.0000, 0.0000) 42 O 2.037947 7.823049 24.786443 ( 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 -0.004014 0.007740 21.445154 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195324 1.517767 21.439344 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.272239 -0.036023 25.201323 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.074766 1.453629 24.734928 ( 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 3.114012 21.421868 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192887 4.664187 21.406407 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.311043 4.646392 24.756539 ( 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 -0.007198 6.211304 21.463147 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190605 7.813419 21.443190 ( 0.0000, 0.0000, 0.0000) 67 O 3.235027 -0.015428 26.875920 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.269424 6.352779 24.486084 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.257954 2.978454 24.491122 ( 0.0000, 0.0000, 2.8000) 70 O 2.054284 1.488572 24.804289 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.087063 7.799603 24.743286 ( 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 01:50:50 -1.79 +inf -508.128499 3 1 +4.1048 iter: 2 01:51:53 -1.79 -2.29 -547.487042 35 1 +6.2217 iter: 3 01:52:56 -1.89 -1.36 -507.650394 3 1 +3.1564 iter: 4 01:53:59 -2.52 -2.36 -507.693557 4 1 +3.8497 iter: 5 01:55:02 -3.01 -2.94 -507.709253 3 1 +3.9129 iter: 6 01:56:05 -3.44 -3.10 -507.713328 3 1 +4.0074 iter: 7 01:57:08 -3.95 -3.21 -507.715583 3 1 +4.0029 iter: 8 01:58:11 -4.08 -3.29 -507.816983 3 1 +3.9656 iter: 9 01:59:14 -4.22 -2.63 -507.717774 3 1 +3.9662 iter: 10 02:00:17 -4.42 -3.20 -507.712953 3 1 +4.0170 iter: 11 02:01:20 -4.67 -3.54 -507.713595 3 1 +4.0158 iter: 12 02:02:23 -5.04 -3.64 -507.714624 3 1 +4.0367 iter: 13 02:03:26 -5.31 -3.77 -507.714236 3 1 +4.0266 iter: 14 02:04:29 -5.50 -3.79 -507.714448 2 1 +4.0427 iter: 15 02:05:32 -5.81 -3.57 -507.715209 2 1 +4.0420 iter: 16 02:06:35 -6.31 -3.94 -507.714941 2 1 +4.0414 iter: 17 02:07:38 -6.50 -4.01 -507.714652 2 1 +4.0422 iter: 18 02:08:41 -6.42 -4.07 -507.715200 2 1 +4.0518 iter: 19 02:09:44 -6.49 -4.11 -507.715073 2 1 +4.0494 iter: 20 02:10:47 -6.58 -4.32 -507.715119 2 1 +4.0546 iter: 21 02:11:50 -6.63 -4.21 -507.715474 2 1 +4.0541 iter: 22 02:12:53 -6.81 -4.41 -507.715265 2 1 +4.0565 iter: 23 02:13:56 -7.07 -4.66 -507.715277 2 1 +4.0579 iter: 24 02:14:59 -7.47 -4.55 -507.715497 2 1 +4.0596 Converged after 24 iterations. Dipole moment: (-60.607591, -57.234432, -0.214988) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.047002) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000353) 1 O ( 0.000000, 0.000000, 0.026708) 2 O ( 0.000000, 0.000000, -0.008967) 3 O ( 0.000000, 0.000000, -0.008843) 4 O ( 0.000000, 0.000000, -0.020687) 5 O ( 0.000000, 0.000000, 0.002248) 6 O ( 0.000000, 0.000000, -0.000798) 7 O ( 0.000000, 0.000000, -0.000432) 8 O ( 0.000000, 0.000000, 0.053421) 9 O ( 0.000000, 0.000000, -0.009437) 10 O ( 0.000000, 0.000000, 0.004490) 11 O ( 0.000000, 0.000000, -0.001300) 12 O ( 0.000000, 0.000000, -0.209351) 13 O ( 0.000000, 0.000000, 0.080281) 14 O ( 0.000000, 0.000000, -0.000271) 15 O ( 0.000000, 0.000000, 0.024504) 16 O ( 0.000000, 0.000000, -0.009250) 17 O ( 0.000000, 0.000000, -0.009054) 18 O ( 0.000000, 0.000000, -0.005780) 19 O ( 0.000000, 0.000000, -0.004238) 20 O ( 0.000000, 0.000000, -0.001152) 21 O ( 0.000000, 0.000000, -0.000806) 22 O ( 0.000000, 0.000000, 0.009109) 23 O ( 0.000000, 0.000000, 0.063268) 24 O ( 0.000000, 0.000000, -0.004021) 25 O ( 0.000000, 0.000000, 0.003310) 26 O ( 0.000000, 0.000000, -0.028296) 27 O ( 0.000000, 0.000000, 0.009513) 28 O ( 0.000000, 0.000000, -0.000888) 29 O ( 0.000000, 0.000000, 0.024610) 30 O ( 0.000000, 0.000000, -0.009153) 31 O ( 0.000000, 0.000000, -0.009127) 32 O ( 0.000000, 0.000000, -0.005606) 33 O ( 0.000000, 0.000000, -0.000557) 34 O ( 0.000000, 0.000000, -0.000384) 35 O ( 0.000000, 0.000000, -0.000577) 36 O ( 0.000000, 0.000000, 0.029176) 37 O ( 0.000000, 0.000000, 0.053423) 38 O ( 0.000000, 0.000000, 0.003132) 39 O ( 0.000000, 0.000000, -0.000790) 40 O ( 0.000000, 0.000000, -0.072469) 41 O ( 0.000000, 0.000000, 0.110696) 42 O ( 0.000000, 0.000000, 0.063290) 43 O ( 0.000000, 0.000000, 0.136744) 44 O ( 0.000000, 0.000000, 0.136975) 45 O ( 0.000000, 0.000000, 0.136472) 46 Ru ( 0.000000, 0.000000, -0.139545) 47 Ru ( 0.000000, 0.000000, 0.562088) 48 Ru ( 0.000000, 0.000000, -0.053586) 49 Ru ( 0.000000, 0.000000, 0.015869) 50 Ru ( 0.000000, 0.000000, 0.042235) 51 Ru ( 0.000000, 0.000000, -0.099594) 52 Ru ( 0.000000, 0.000000, -0.002615) 53 Ru ( 0.000000, 0.000000, -0.630058) 54 Ru ( 0.000000, 0.000000, -0.126053) 55 Ru ( 0.000000, 0.000000, 0.563965) 56 Ru ( 0.000000, 0.000000, -0.074440) 57 Ru ( 0.000000, 0.000000, -0.006340) 58 Ru ( 0.000000, 0.000000, 0.142036) 59 Ru ( 0.000000, 0.000000, -0.100089) 60 Ru ( 0.000000, 0.000000, -0.613637) 61 Ru ( 0.000000, 0.000000, -0.139972) 62 Ru ( 0.000000, 0.000000, 0.559023) 63 Ru ( 0.000000, 0.000000, -0.071983) 64 Ru ( 0.000000, 0.000000, 0.023155) 65 Ru ( 0.000000, 0.000000, 0.119810) 66 Ru ( 0.000000, 0.000000, -0.131162) 67 O ( 0.000000, 0.000000, -0.046447) 68 Ni ( 0.000000, 0.000000, 1.211656) 69 Ni ( 0.000000, 0.000000, 1.231240) 70 O ( 0.000000, 0.000000, 0.041301) 71 Ni ( 0.000000, 0.000000, 1.008211) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +401.383524 Potential: -548.574506 External: +0.000000 XC: -383.026267 Entropy (-ST): -1.583850 Local: +23.293677 -------------------------- Free energy: -508.507422 Extrapolated: -507.715497 Dipole-layer corrected work functions: 5.650162, 6.302418 eV Spin contamination: 3.109818 electrons Fermi level: -5.97629 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.18488 0.29651 -5.92228 0.12272 0 335 -6.13811 0.27818 -5.90393 0.10887 0 336 -6.08846 0.25144 -5.86787 0.08423 0 337 -6.03904 0.21730 -5.84321 0.06968 1 334 -6.13771 0.27800 -5.96381 0.15628 1 335 -6.09503 0.25543 -5.87989 0.09202 1 336 -6.05458 0.22877 -5.85671 0.07741 1 337 -6.03239 0.21223 -5.82052 0.05799 Gap: 0.019 eV Transition (v -> c): (s=1, k=1, n=333, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=334, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00718 0.01683 -0.34202 1 O 0.00481 -0.00186 0.41809 2 O -0.47389 -0.00346 -0.67502 3 O 0.47163 -0.00195 -0.67183 4 O 0.02076 -0.00696 -0.02450 5 O 0.00549 -0.00200 0.58460 6 O -0.02154 0.00696 -0.05600 7 O 0.01338 0.02362 -0.06903 8 O 0.04310 -0.00259 0.00192 9 O 0.01588 0.00682 -0.03506 10 O -0.00157 0.02895 0.02828 11 O -0.03867 -0.00839 0.01213 12 O 0.06790 0.00233 -0.11100 13 O 0.13810 -0.05288 0.01721 14 O 0.01066 0.00230 -0.32563 15 O -0.00038 0.00206 0.39001 16 O -0.47501 0.00104 -0.67459 17 O 0.48047 0.00056 -0.67390 18 O -0.00148 -0.04228 -0.02188 19 O -0.01618 -0.03832 0.25089 20 O -0.05412 0.00124 -0.06984 21 O 0.04970 0.00273 -0.06626 22 O 0.00675 0.05002 0.10048 23 O -0.01259 -0.03901 0.10516 24 O -0.02553 0.02668 0.02407 25 O -0.01563 0.01132 0.01428 26 O -0.03787 0.01027 0.00447 27 O -0.05490 0.00539 -0.00968 28 O -0.00116 -0.01654 -0.34728 29 O -0.00239 0.00023 0.38026 30 O -0.46628 0.00174 -0.67490 31 O 0.46305 0.00235 -0.67222 32 O -0.00681 0.05309 0.01158 33 O -0.00069 0.05090 0.59020 34 O -0.00898 -0.01055 -0.06729 35 O 0.00758 -0.02014 -0.07089 36 O 0.00154 -0.01298 -0.01903 37 O 0.01757 0.04073 0.11402 38 O 0.02352 0.01482 0.00113 39 O -0.06268 -0.05083 -0.00514 40 O -0.00289 0.11910 -0.00454 41 O -0.03422 -0.03962 0.03745 42 O 0.18111 -0.01763 0.05081 43 O -0.00069 0.00048 1.52374 44 O -0.00058 0.00181 1.51247 45 O 0.00292 -0.00354 1.51185 46 Ru 0.00423 0.00341 1.64270 47 Ru 0.00025 0.00797 -2.46577 48 Ru -0.01862 -0.00220 0.05899 49 Ru -0.02632 0.01306 -0.31051 50 Ru 0.01740 -0.00043 -0.01946 51 Ru -0.00315 -0.00756 0.02720 52 Ru -0.06066 -0.01600 0.06158 53 Ru -0.17711 -0.07772 0.03966 54 Ru 0.00041 0.00494 1.65238 55 Ru -0.00825 0.00136 -2.43876 56 Ru 0.01265 -0.00931 0.25486 57 Ru -0.00308 0.05931 -0.25162 58 Ru 0.00358 -0.00613 -0.04647 59 Ru 0.00936 0.00213 -0.03197 60 Ru 0.05563 0.05623 -0.01417 61 Ru -0.00084 -0.01008 1.65165 62 Ru -0.00117 -0.00972 -2.46127 63 Ru 0.02001 0.02119 0.27166 64 Ru -0.02471 -0.07978 -0.27628 65 Ru -0.00913 -0.00793 -0.00188 66 Ru 0.00396 -0.01108 0.01895 67 O -0.03895 0.00907 0.01770 68 Ni -0.02017 0.01089 -0.02644 69 Ni 0.03442 -0.00217 -0.04011 70 O -0.04248 -0.03512 0.04323 71 Ni -0.04759 0.02606 -0.00593 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193039 -0.001092 20.144040 ( 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 0.041197 0.065000 23.351853 ( 0.0000, 0.0000, 0.0000) 9 O 3.206882 0.003624 22.682703 ( 0.0000, 0.0000, 0.0000) 10 O 1.239697 1.566026 21.407636 ( 0.0000, 0.0000, 0.0000) 11 O 5.151956 1.558815 21.406880 ( 0.0000, 0.0000, 0.0000) 12 O 0.090292 0.089452 25.932117 ( 0.0000, 0.0000, 0.0000) 13 O 4.481202 1.455369 24.814210 ( 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 3.196742 3.109779 20.158789 ( 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 -0.035882 3.126198 23.393882 ( 0.0000, 0.0000, 0.0000) 23 O 3.175977 3.095152 22.598893 ( 0.0000, 0.0000, 0.0000) 24 O 1.237627 4.660030 21.404230 ( 0.0000, 0.0000, 0.0000) 25 O 5.150707 4.655224 21.411936 ( 0.0000, 0.0000, 0.0000) 26 O 0.055807 3.109710 25.785174 ( 0.0000, 0.0000, 0.0000) 27 O 4.192790 4.652688 24.827470 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197505 6.218443 20.159193 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.053182 6.136902 23.399914 ( 0.0000, 0.0000, 0.0000) 37 O 3.182172 6.233666 22.597463 ( 0.0000, 0.0000, 0.0000) 38 O 1.234875 7.762547 21.435975 ( 0.0000, 0.0000, 0.0000) 39 O 5.150684 7.781836 21.427385 ( 0.0000, 0.0000, 0.0000) 40 O 0.226003 5.951736 25.848560 ( 0.0000, 0.0000, 0.0000) 41 O 4.516222 7.839693 24.834494 ( 0.0000, 0.0000, 0.0000) 42 O 2.040244 7.819315 24.780224 ( 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 -0.003937 0.005946 21.443786 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194378 1.516747 21.439864 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.269544 -0.037232 25.191177 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.072170 1.457244 24.730263 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001010 3.113142 21.422142 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192505 4.663291 21.406034 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.309490 4.653511 24.759769 ( 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 -0.006719 6.210551 21.461242 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190735 7.812042 21.443151 ( 0.0000, 0.0000, 0.0000) 67 O 3.226793 -0.016191 26.865490 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.268123 6.349279 24.483899 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.260810 2.978965 24.488574 ( 0.0000, 0.0000, 2.8000) 70 O 2.053384 1.490956 24.799516 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.084681 7.801053 24.732802 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:17:15 -2.37 +inf -507.841339 3 1 +3.9375 iter: 2 02:18:19 -2.42 -2.61 -518.409796 3 1 +3.2990 iter: 3 02:19:22 -2.44 -1.58 -507.581117 3 1 +4.0594 iter: 4 02:20:24 -2.98 -3.03 -507.790795 3 1 +4.0385 iter: 5 02:21:28 -3.49 -2.66 -507.738874 3 1 +3.9873 iter: 6 02:22:30 -3.92 -2.97 -507.716887 3 1 +4.0090 iter: 7 02:23:33 -4.41 -3.40 -507.718773 3 1 +4.0050 iter: 8 02:24:39 -4.73 -3.47 -507.719103 2 1 +4.0342 iter: 9 02:25:43 -5.11 -3.40 -507.718622 2 1 +4.0290 iter: 10 02:26:46 -5.54 -3.71 -507.717830 2 1 +4.0254 iter: 11 02:27:49 -5.26 -3.67 -507.720082 3 1 +4.0170 iter: 12 02:28:52 -5.49 -3.53 -507.720285 2 1 +4.0104 iter: 13 02:29:54 -5.53 -3.50 -507.717193 2 1 +4.0136 iter: 14 02:30:57 -5.91 -4.17 -507.718172 2 1 +4.0205 iter: 15 02:32:00 -6.33 -4.17 -507.717591 2 1 +4.0145 iter: 16 02:33:03 -6.78 -4.27 -507.717932 2 1 +4.0157 iter: 17 02:34:06 -6.91 -4.26 -507.717675 2 1 +4.0165 iter: 18 02:35:09 -7.14 -4.28 -507.717896 2 1 +4.0154 iter: 19 02:36:11 -7.28 -4.51 -507.717926 2 1 +4.0160 iter: 20 02:37:14 -7.10 -4.54 -507.718138 2 1 +4.0147 iter: 21 02:38:17 -7.18 -4.80 -507.717924 2 1 +4.0124 iter: 22 02:39:20 -7.33 -4.67 -507.718171 2 1 +4.0130 iter: 23 02:40:23 -7.76 -5.01 -507.718137 2 1 +4.0128 Converged after 23 iterations. Dipole moment: (-61.194361, -56.541798, -0.215178) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.015068) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000420) 1 O ( 0.000000, 0.000000, 0.026709) 2 O ( 0.000000, 0.000000, -0.008994) 3 O ( 0.000000, 0.000000, -0.008865) 4 O ( 0.000000, 0.000000, -0.020861) 5 O ( 0.000000, 0.000000, 0.002074) 6 O ( 0.000000, 0.000000, -0.000773) 7 O ( 0.000000, 0.000000, -0.000394) 8 O ( 0.000000, 0.000000, 0.052703) 9 O ( 0.000000, 0.000000, -0.009597) 10 O ( 0.000000, 0.000000, 0.004472) 11 O ( 0.000000, 0.000000, -0.001365) 12 O ( 0.000000, 0.000000, -0.208434) 13 O ( 0.000000, 0.000000, 0.079742) 14 O ( 0.000000, 0.000000, -0.000213) 15 O ( 0.000000, 0.000000, 0.024500) 16 O ( 0.000000, 0.000000, -0.009269) 17 O ( 0.000000, 0.000000, -0.009069) 18 O ( 0.000000, 0.000000, -0.005796) 19 O ( 0.000000, 0.000000, -0.004330) 20 O ( 0.000000, 0.000000, -0.001162) 21 O ( 0.000000, 0.000000, -0.000795) 22 O ( 0.000000, 0.000000, 0.008620) 23 O ( 0.000000, 0.000000, 0.063161) 24 O ( 0.000000, 0.000000, -0.004073) 25 O ( 0.000000, 0.000000, 0.003067) 26 O ( 0.000000, 0.000000, -0.028760) 27 O ( 0.000000, 0.000000, 0.009406) 28 O ( 0.000000, 0.000000, -0.000910) 29 O ( 0.000000, 0.000000, 0.024602) 30 O ( 0.000000, 0.000000, -0.009191) 31 O ( 0.000000, 0.000000, -0.009172) 32 O ( 0.000000, 0.000000, -0.005732) 33 O ( 0.000000, 0.000000, -0.000601) 34 O ( 0.000000, 0.000000, -0.000372) 35 O ( 0.000000, 0.000000, -0.000552) 36 O ( 0.000000, 0.000000, 0.028877) 37 O ( 0.000000, 0.000000, 0.053619) 38 O ( 0.000000, 0.000000, 0.003147) 39 O ( 0.000000, 0.000000, -0.000833) 40 O ( 0.000000, 0.000000, -0.075149) 41 O ( 0.000000, 0.000000, 0.110922) 42 O ( 0.000000, 0.000000, 0.063092) 43 O ( 0.000000, 0.000000, 0.137322) 44 O ( 0.000000, 0.000000, 0.137542) 45 O ( 0.000000, 0.000000, 0.137078) 46 Ru ( 0.000000, 0.000000, -0.139849) 47 Ru ( 0.000000, 0.000000, 0.563730) 48 Ru ( 0.000000, 0.000000, -0.053423) 49 Ru ( 0.000000, 0.000000, 0.016063) 50 Ru ( 0.000000, 0.000000, 0.044057) 51 Ru ( 0.000000, 0.000000, -0.100186) 52 Ru ( 0.000000, 0.000000, -0.003454) 53 Ru ( 0.000000, 0.000000, -0.630710) 54 Ru ( 0.000000, 0.000000, -0.125672) 55 Ru ( 0.000000, 0.000000, 0.565803) 56 Ru ( 0.000000, 0.000000, -0.075028) 57 Ru ( 0.000000, 0.000000, -0.005756) 58 Ru ( 0.000000, 0.000000, 0.134708) 59 Ru ( 0.000000, 0.000000, -0.097900) 60 Ru ( 0.000000, 0.000000, -0.615047) 61 Ru ( 0.000000, 0.000000, -0.139799) 62 Ru ( 0.000000, 0.000000, 0.560460) 63 Ru ( 0.000000, 0.000000, -0.072205) 64 Ru ( 0.000000, 0.000000, 0.022290) 65 Ru ( 0.000000, 0.000000, 0.119907) 66 Ru ( 0.000000, 0.000000, -0.135467) 67 O ( 0.000000, 0.000000, -0.046803) 68 Ni ( 0.000000, 0.000000, 1.208492) 69 Ni ( 0.000000, 0.000000, 1.227993) 70 O ( 0.000000, 0.000000, 0.041444) 71 Ni ( 0.000000, 0.000000, 1.002497) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +401.414892 Potential: -548.563281 External: +0.000000 XC: -383.063117 Entropy (-ST): -1.586367 Local: +23.286552 -------------------------- Free energy: -508.511321 Extrapolated: -507.718137 Dipole-layer corrected work functions: 5.650368, 6.303198 eV Spin contamination: 3.121215 electrons Fermi level: -5.97678 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.18354 0.29591 -5.92327 0.12310 0 335 -6.13868 0.27822 -5.90549 0.10965 0 336 -6.08555 0.24932 -5.86939 0.08489 0 337 -6.03573 0.21441 -5.84321 0.06940 1 334 -6.13752 0.27768 -5.96764 0.15905 1 335 -6.09458 0.25486 -5.88060 0.09217 1 336 -6.05260 0.22699 -5.85708 0.07733 1 337 -6.03192 0.21148 -5.82256 0.05874 Gap: 0.018 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=2, n=334, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00728 0.01645 -0.34534 1 O 0.00438 -0.00162 0.41812 2 O -0.47435 -0.00375 -0.67378 3 O 0.47195 -0.00202 -0.67052 4 O 0.01293 -0.00650 -0.01808 5 O 0.00372 -0.00259 0.57327 6 O -0.02120 0.00617 -0.05862 7 O 0.01333 0.02242 -0.07015 8 O 0.01831 0.00878 0.00797 9 O 0.01393 -0.00157 -0.03038 10 O -0.00135 0.01833 0.01999 11 O -0.02030 0.00118 0.00730 12 O 0.04035 0.02309 -0.02878 13 O 0.07108 -0.04401 0.00358 14 O 0.01081 0.00233 -0.32849 15 O -0.00037 0.00235 0.39062 16 O -0.47532 0.00123 -0.67328 17 O 0.48078 0.00062 -0.67245 18 O -0.00276 -0.02616 -0.01254 19 O -0.01766 -0.04138 0.25635 20 O -0.05447 0.00103 -0.07033 21 O 0.04965 0.00201 -0.06648 22 O 0.00256 0.05221 0.06214 23 O -0.01461 -0.02409 0.06379 24 O -0.01399 0.01828 0.01705 25 O -0.01148 0.01064 0.00769 26 O -0.04666 0.01173 -0.01861 27 O -0.02357 0.00487 -0.00681 28 O -0.00097 -0.01708 -0.35105 29 O -0.00206 0.00049 0.38152 30 O -0.46667 0.00167 -0.67373 31 O 0.46348 0.00232 -0.67099 32 O -0.00504 0.03443 0.00525 33 O -0.00247 0.04942 0.57468 34 O -0.00959 -0.01123 -0.06771 35 O 0.00814 -0.02046 -0.07126 36 O 0.00214 0.00331 -0.00997 37 O 0.01233 0.02839 0.07174 38 O 0.00316 0.00595 0.02175 39 O -0.03614 -0.02331 0.00041 40 O 0.04360 0.07347 0.00138 41 O -0.02268 -0.02495 0.06102 42 O 0.10009 -0.00669 0.06013 43 O -0.00065 0.00032 1.52311 44 O -0.00051 0.00207 1.51125 45 O 0.00279 -0.00330 1.51096 46 Ru 0.00429 0.00309 1.64434 47 Ru 0.00041 0.00808 -2.46526 48 Ru -0.01734 -0.00474 0.05808 49 Ru -0.02562 0.01511 -0.31386 50 Ru 0.01008 0.00254 -0.01231 51 Ru -0.00436 -0.00403 0.01553 52 Ru -0.03744 -0.01802 0.03363 53 Ru -0.11008 -0.04867 0.01824 54 Ru 0.00037 0.00505 1.65392 55 Ru -0.00839 0.00104 -2.43827 56 Ru 0.01212 -0.01428 0.25236 57 Ru -0.00226 0.05759 -0.25724 58 Ru 0.00249 -0.00283 -0.02383 59 Ru 0.00106 0.00239 -0.01926 60 Ru 0.03817 0.03874 -0.01452 61 Ru -0.00074 -0.00998 1.65351 62 Ru -0.00125 -0.00970 -2.46068 63 Ru 0.01889 0.02528 0.27098 64 Ru -0.02572 -0.07851 -0.28209 65 Ru -0.00681 -0.00566 0.00130 66 Ru 0.00117 -0.00614 0.01745 67 O -0.02150 0.01645 0.02089 68 Ni -0.01045 0.00668 -0.01056 69 Ni 0.01872 -0.01583 -0.02093 70 O -0.02316 -0.03065 0.01804 71 Ni -0.01622 0.00719 -0.00447 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193398 -0.001257 20.144035 ( 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 0.042377 0.063822 23.351909 ( 0.0000, 0.0000, 0.0000) 9 O 3.207344 0.003525 22.682017 ( 0.0000, 0.0000, 0.0000) 10 O 1.239507 1.566233 21.408641 ( 0.0000, 0.0000, 0.0000) 11 O 5.151443 1.558383 21.407601 ( 0.0000, 0.0000, 0.0000) 12 O 0.092603 0.088234 25.928411 ( 0.0000, 0.0000, 0.0000) 13 O 4.483273 1.454235 24.814241 ( 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 3.196671 3.109084 20.158278 ( 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 -0.036581 3.127651 23.395413 ( 0.0000, 0.0000, 0.0000) 23 O 3.175003 3.094863 22.600373 ( 0.0000, 0.0000, 0.0000) 24 O 1.237056 4.660259 21.404936 ( 0.0000, 0.0000, 0.0000) 25 O 5.150440 4.655455 21.412489 ( 0.0000, 0.0000, 0.0000) 26 O 0.053545 3.111377 25.784457 ( 0.0000, 0.0000, 0.0000) 27 O 4.192328 4.652321 24.826484 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197354 6.219124 20.159034 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.052308 6.138376 23.399571 ( 0.0000, 0.0000, 0.0000) 37 O 3.181773 6.233687 22.598993 ( 0.0000, 0.0000, 0.0000) 38 O 1.235128 7.762452 21.436207 ( 0.0000, 0.0000, 0.0000) 39 O 5.149796 7.780577 21.427509 ( 0.0000, 0.0000, 0.0000) 40 O 0.224999 5.958272 25.848019 ( 0.0000, 0.0000, 0.0000) 41 O 4.515057 7.838425 24.833908 ( 0.0000, 0.0000, 0.0000) 42 O 2.043164 7.817772 24.780241 ( 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 -0.003831 0.005172 21.443609 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194189 1.516923 21.440552 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.269108 -0.037788 25.190116 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.069657 1.457843 24.729264 ( 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 -0.001297 3.112831 21.422268 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192520 4.663180 21.405560 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.307884 4.656618 24.760545 ( 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 -0.006832 6.210639 21.461198 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190791 7.811389 21.443791 ( 0.0000, 0.0000, 0.0000) 67 O 3.224679 -0.015820 26.864192 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.267021 6.347248 24.483567 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.261182 2.979363 24.487769 ( 0.0000, 0.0000, 2.8000) 70 O 2.052799 1.490972 24.798839 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.084388 7.801384 24.730064 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:42:39 -3.29 +inf -507.877552 3 1 +3.8784 iter: 2 02:43:42 -2.40 -2.53 -523.131286 3 1 +2.8028 iter: 3 02:44:45 -2.39 -1.51 -507.541574 3 1 +4.0352 iter: 4 02:45:48 -2.97 -3.06 -507.725484 3 1 +3.9951 iter: 5 02:46:51 -3.44 -2.89 -507.716817 2 1 +3.9989 iter: 6 02:47:54 -3.88 -3.47 -507.718002 3 1 +3.9913 iter: 7 02:48:56 -4.38 -3.38 -507.720603 3 1 +4.0157 iter: 8 02:49:59 -4.68 -3.44 -507.719787 3 1 +4.0040 iter: 9 02:51:02 -5.23 -3.94 -507.719109 2 1 +3.9999 iter: 10 02:52:05 -5.66 -3.89 -507.719101 2 1 +4.0010 iter: 11 02:53:08 -5.73 -3.77 -507.720715 2 1 +3.9924 iter: 12 02:54:11 -6.10 -3.69 -507.719902 2 1 +3.9928 iter: 13 02:55:14 -6.34 -3.94 -507.719458 2 1 +3.9865 iter: 14 02:56:17 -6.42 -3.96 -507.719349 2 1 +3.9922 iter: 15 02:57:19 -6.48 -4.25 -507.719589 2 1 +3.9907 iter: 16 02:58:22 -6.77 -4.11 -507.719326 2 1 +3.9906 iter: 17 02:59:25 -7.23 -4.33 -507.719353 1 1 +3.9912 iter: 18 03:00:28 -7.30 -4.47 -507.719440 2 1 +3.9923 iter: 19 03:01:31 -7.49 -4.62 -507.719319 2 1 +3.9916 Converged after 19 iterations. Dipole moment: (-61.157918, -56.356865, -0.215577) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.994683) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000444) 1 O ( 0.000000, 0.000000, 0.026674) 2 O ( 0.000000, 0.000000, -0.008994) 3 O ( 0.000000, 0.000000, -0.008866) 4 O ( 0.000000, 0.000000, -0.020765) 5 O ( 0.000000, 0.000000, 0.001993) 6 O ( 0.000000, 0.000000, -0.000773) 7 O ( 0.000000, 0.000000, -0.000386) 8 O ( 0.000000, 0.000000, 0.052326) 9 O ( 0.000000, 0.000000, -0.009726) 10 O ( 0.000000, 0.000000, 0.004452) 11 O ( 0.000000, 0.000000, -0.001403) 12 O ( 0.000000, 0.000000, -0.207388) 13 O ( 0.000000, 0.000000, 0.078955) 14 O ( 0.000000, 0.000000, -0.000166) 15 O ( 0.000000, 0.000000, 0.024495) 16 O ( 0.000000, 0.000000, -0.009270) 17 O ( 0.000000, 0.000000, -0.009068) 18 O ( 0.000000, 0.000000, -0.005800) 19 O ( 0.000000, 0.000000, -0.004335) 20 O ( 0.000000, 0.000000, -0.001183) 21 O ( 0.000000, 0.000000, -0.000798) 22 O ( 0.000000, 0.000000, 0.008372) 23 O ( 0.000000, 0.000000, 0.063115) 24 O ( 0.000000, 0.000000, -0.004037) 25 O ( 0.000000, 0.000000, 0.002920) 26 O ( 0.000000, 0.000000, -0.029164) 27 O ( 0.000000, 0.000000, 0.009479) 28 O ( 0.000000, 0.000000, -0.000917) 29 O ( 0.000000, 0.000000, 0.024594) 30 O ( 0.000000, 0.000000, -0.009202) 31 O ( 0.000000, 0.000000, -0.009187) 32 O ( 0.000000, 0.000000, -0.005770) 33 O ( 0.000000, 0.000000, -0.000581) 34 O ( 0.000000, 0.000000, -0.000378) 35 O ( 0.000000, 0.000000, -0.000546) 36 O ( 0.000000, 0.000000, 0.028548) 37 O ( 0.000000, 0.000000, 0.053728) 38 O ( 0.000000, 0.000000, 0.003068) 39 O ( 0.000000, 0.000000, -0.000929) 40 O ( 0.000000, 0.000000, -0.075705) 41 O ( 0.000000, 0.000000, 0.110711) 42 O ( 0.000000, 0.000000, 0.062654) 43 O ( 0.000000, 0.000000, 0.137360) 44 O ( 0.000000, 0.000000, 0.137609) 45 O ( 0.000000, 0.000000, 0.137149) 46 Ru ( 0.000000, 0.000000, -0.140420) 47 Ru ( 0.000000, 0.000000, 0.564282) 48 Ru ( 0.000000, 0.000000, -0.053478) 49 Ru ( 0.000000, 0.000000, 0.016148) 50 Ru ( 0.000000, 0.000000, 0.042699) 51 Ru ( 0.000000, 0.000000, -0.099860) 52 Ru ( 0.000000, 0.000000, -0.003372) 53 Ru ( 0.000000, 0.000000, -0.630591) 54 Ru ( 0.000000, 0.000000, -0.125763) 55 Ru ( 0.000000, 0.000000, 0.566641) 56 Ru ( 0.000000, 0.000000, -0.075396) 57 Ru ( 0.000000, 0.000000, -0.005502) 58 Ru ( 0.000000, 0.000000, 0.132715) 59 Ru ( 0.000000, 0.000000, -0.096895) 60 Ru ( 0.000000, 0.000000, -0.616683) 61 Ru ( 0.000000, 0.000000, -0.140186) 62 Ru ( 0.000000, 0.000000, 0.560866) 63 Ru ( 0.000000, 0.000000, -0.072275) 64 Ru ( 0.000000, 0.000000, 0.021999) 65 Ru ( 0.000000, 0.000000, 0.118762) 66 Ru ( 0.000000, 0.000000, -0.135228) 67 O ( 0.000000, 0.000000, -0.046477) 68 Ni ( 0.000000, 0.000000, 1.205069) 69 Ni ( 0.000000, 0.000000, 1.224596) 70 O ( 0.000000, 0.000000, 0.041339) 71 Ni ( 0.000000, 0.000000, 0.997224) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +401.296351 Potential: -548.462195 External: +0.000000 XC: -383.046453 Entropy (-ST): -1.587700 Local: +23.286827 -------------------------- Free energy: -508.513169 Extrapolated: -507.719319 Dipole-layer corrected work functions: 5.649510, 6.303554 eV Spin contamination: 3.121837 electrons Fermi level: -5.97653 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.18243 0.29562 -5.92330 0.12333 0 335 -6.13786 0.27796 -5.90521 0.10963 0 336 -6.08411 0.24857 -5.86975 0.08528 0 337 -6.03367 0.21303 -5.84342 0.06966 1 334 -6.13698 0.27755 -5.96829 0.15980 1 335 -6.09343 0.25432 -5.88040 0.09221 1 336 -6.05165 0.22648 -5.85725 0.07758 1 337 -6.03007 0.21025 -5.82253 0.05884 Gap: 0.018 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=2, n=334, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00717 0.01636 -0.34476 1 O 0.00415 -0.00145 0.41595 2 O -0.47548 -0.00372 -0.67287 3 O 0.47306 -0.00192 -0.66966 4 O 0.00858 -0.00581 -0.00424 5 O 0.00308 -0.00329 0.57503 6 O -0.02080 0.00584 -0.05983 7 O 0.01318 0.02145 -0.07090 8 O 0.01029 0.00742 -0.00471 9 O 0.01299 -0.00140 -0.01897 10 O -0.00361 0.01176 0.01294 11 O -0.00999 0.00147 0.00976 12 O 0.02653 0.02562 0.01550 13 O 0.01312 -0.02513 0.00479 14 O 0.01096 0.00214 -0.32811 15 O -0.00036 0.00203 0.38840 16 O -0.47646 0.00115 -0.67248 17 O 0.48192 0.00053 -0.67162 18 O -0.00194 -0.01514 0.00558 19 O -0.01904 -0.04262 0.26054 20 O -0.05491 0.00134 -0.06869 21 O 0.04992 0.00215 -0.06531 22 O 0.00496 0.03152 0.02097 23 O -0.01246 -0.01529 0.02500 24 O -0.00417 0.01132 0.00804 25 O -0.00885 0.00442 0.00302 26 O -0.03460 0.01979 -0.00135 27 O 0.00049 0.00888 0.00516 28 O -0.00082 -0.01759 -0.35025 29 O -0.00194 0.00081 0.37955 30 O -0.46773 0.00167 -0.67292 31 O 0.46455 0.00228 -0.67018 32 O -0.00517 0.02024 0.01295 33 O -0.00267 0.04769 0.57601 34 O -0.00924 -0.01112 -0.06928 35 O 0.00796 -0.01984 -0.07261 36 O 0.00955 -0.00053 -0.01447 37 O 0.00554 0.01781 0.03707 38 O 0.00039 0.00493 0.01402 39 O -0.01670 -0.00831 -0.00386 40 O 0.02305 0.06819 0.00052 41 O -0.00681 -0.01494 0.06138 42 O 0.04978 -0.00307 0.04999 43 O -0.00059 0.00036 1.52715 44 O -0.00053 0.00214 1.51497 45 O 0.00271 -0.00341 1.51483 46 Ru 0.00434 0.00330 1.64771 47 Ru 0.00049 0.00824 -2.46383 48 Ru -0.01679 -0.00481 0.06223 49 Ru -0.02568 0.01490 -0.31355 50 Ru 0.00168 0.01584 -0.00936 51 Ru -0.00602 -0.00337 0.00551 52 Ru -0.02529 -0.00953 0.03463 53 Ru -0.04657 -0.02587 0.01355 54 Ru 0.00035 0.00495 1.65736 55 Ru -0.00844 0.00060 -2.43727 56 Ru 0.01253 -0.01494 0.25020 57 Ru -0.00210 0.05814 -0.25736 58 Ru -0.00037 0.00632 -0.00182 59 Ru -0.00694 0.00171 0.00080 60 Ru 0.01272 0.02077 0.00070 61 Ru -0.00068 -0.01012 1.65697 62 Ru -0.00124 -0.00946 -2.45892 63 Ru 0.01840 0.02569 0.27092 64 Ru -0.02626 -0.07824 -0.28327 65 Ru -0.00746 -0.01013 -0.00112 66 Ru -0.00357 -0.00009 0.00611 67 O -0.01553 0.02748 0.03272 68 Ni 0.00480 0.00260 0.00597 69 Ni 0.01508 -0.03547 0.00072 70 O -0.00463 -0.02282 0.01468 71 Ni -0.00470 0.00161 0.00095 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ou O O O O Ni Ru OORu OOu O ORu O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.193767 -0.001200 20.144391 ( 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 0.042955 0.063489 23.352304 ( 0.0000, 0.0000, 0.0000) 9 O 3.208400 0.003636 22.680798 ( 0.0000, 0.0000, 0.0000) 10 O 1.239567 1.566654 21.410181 ( 0.0000, 0.0000, 0.0000) 11 O 5.151091 1.558591 21.408309 ( 0.0000, 0.0000, 0.0000) 12 O 0.094077 0.088288 25.928510 ( 0.0000, 0.0000, 0.0000) 13 O 4.484460 1.452753 24.815583 ( 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 3.196589 3.108710 20.157857 ( 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 -0.037241 3.129192 23.396985 ( 0.0000, 0.0000, 0.0000) 23 O 3.174040 3.094905 22.602160 ( 0.0000, 0.0000, 0.0000) 24 O 1.236443 4.661162 21.406160 ( 0.0000, 0.0000, 0.0000) 25 O 5.150226 4.655835 21.413271 ( 0.0000, 0.0000, 0.0000) 26 O 0.048685 3.110924 25.783643 ( 0.0000, 0.0000, 0.0000) 27 O 4.192513 4.651956 24.825587 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197213 6.220106 20.158952 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.052588 6.139853 23.399751 ( 0.0000, 0.0000, 0.0000) 37 O 3.182139 6.234151 22.600976 ( 0.0000, 0.0000, 0.0000) 38 O 1.234995 7.762499 21.437858 ( 0.0000, 0.0000, 0.0000) 39 O 5.148869 7.779733 21.428000 ( 0.0000, 0.0000, 0.0000) 40 O 0.227575 5.961228 25.847977 ( 0.0000, 0.0000, 0.0000) 41 O 4.514556 7.836804 24.837441 ( 0.0000, 0.0000, 0.0000) 42 O 2.046919 7.817069 24.783349 ( 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 -0.003780 0.005128 21.443842 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194239 1.517579 21.441336 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.269460 -0.038139 25.193487 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.067007 1.457038 24.729949 ( 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 -0.001358 3.112908 21.422614 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192529 4.663414 21.405105 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.306123 4.658443 24.760519 ( 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 -0.007339 6.210901 21.461924 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190719 7.811088 21.444696 ( 0.0000, 0.0000, 0.0000) 67 O 3.224874 -0.014452 26.867420 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.265989 6.345635 24.484367 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.260595 2.979012 24.487957 ( 0.0000, 0.0000, 2.8000) 70 O 2.052347 1.489687 24.800194 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.085045 7.801181 24.730483 ( 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 03:03:47 -3.32 +inf -507.729773 3 1 +4.0232 iter: 2 03:04:50 -3.78 -3.30 -507.888643 3 1 +4.0483 iter: 3 03:05:53 -3.91 -2.47 -507.721305 3 1 +3.9749 iter: 4 03:06:56 -4.44 -3.25 -507.721409 3 1 +4.0032 iter: 5 03:07:59 -5.01 -3.84 -507.721334 2 1 +3.9927 iter: 6 03:09:02 -5.43 -3.91 -507.720821 2 1 +3.9936 iter: 7 03:10:05 -5.92 -3.93 -507.721101 2 1 +3.9926 iter: 8 03:11:08 -6.15 -4.14 -507.720958 2 1 +3.9916 iter: 9 03:12:10 -6.20 -4.20 -507.720938 2 1 +3.9899 iter: 10 03:13:13 -6.32 -4.39 -507.721204 2 1 +3.9952 iter: 11 03:14:16 -6.58 -4.29 -507.721069 2 1 +3.9896 iter: 12 03:15:19 -6.85 -4.46 -507.720749 2 1 +3.9916 iter: 13 03:16:22 -7.07 -4.21 -507.721169 2 1 +3.9910 iter: 14 03:17:25 -7.56 -4.49 -507.721077 2 1 +3.9904 Converged after 14 iterations. Dipole moment: (-60.857780, -56.450602, -0.215568) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.991997) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000451) 1 O ( 0.000000, 0.000000, 0.026660) 2 O ( 0.000000, 0.000000, -0.009101) 3 O ( 0.000000, 0.000000, -0.008975) 4 O ( 0.000000, 0.000000, -0.020654) 5 O ( 0.000000, 0.000000, 0.001922) 6 O ( 0.000000, 0.000000, -0.000779) 7 O ( 0.000000, 0.000000, -0.000379) 8 O ( 0.000000, 0.000000, 0.052481) 9 O ( 0.000000, 0.000000, -0.009957) 10 O ( 0.000000, 0.000000, 0.004481) 11 O ( 0.000000, 0.000000, -0.001440) 12 O ( 0.000000, 0.000000, -0.208075) 13 O ( 0.000000, 0.000000, 0.078194) 14 O ( 0.000000, 0.000000, -0.000115) 15 O ( 0.000000, 0.000000, 0.024529) 16 O ( 0.000000, 0.000000, -0.009384) 17 O ( 0.000000, 0.000000, -0.009181) 18 O ( 0.000000, 0.000000, -0.005819) 19 O ( 0.000000, 0.000000, -0.004348) 20 O ( 0.000000, 0.000000, -0.001211) 21 O ( 0.000000, 0.000000, -0.000805) 22 O ( 0.000000, 0.000000, 0.008329) 23 O ( 0.000000, 0.000000, 0.063210) 24 O ( 0.000000, 0.000000, -0.003966) 25 O ( 0.000000, 0.000000, 0.002840) 26 O ( 0.000000, 0.000000, -0.029837) 27 O ( 0.000000, 0.000000, 0.009512) 28 O ( 0.000000, 0.000000, -0.000904) 29 O ( 0.000000, 0.000000, 0.024622) 30 O ( 0.000000, 0.000000, -0.009321) 31 O ( 0.000000, 0.000000, -0.009309) 32 O ( 0.000000, 0.000000, -0.005810) 33 O ( 0.000000, 0.000000, -0.000561) 34 O ( 0.000000, 0.000000, -0.000388) 35 O ( 0.000000, 0.000000, -0.000544) 36 O ( 0.000000, 0.000000, 0.028559) 37 O ( 0.000000, 0.000000, 0.053949) 38 O ( 0.000000, 0.000000, 0.003036) 39 O ( 0.000000, 0.000000, -0.001003) 40 O ( 0.000000, 0.000000, -0.075621) 41 O ( 0.000000, 0.000000, 0.110740) 42 O ( 0.000000, 0.000000, 0.062238) 43 O ( 0.000000, 0.000000, 0.138262) 44 O ( 0.000000, 0.000000, 0.138568) 45 O ( 0.000000, 0.000000, 0.138106) 46 Ru ( 0.000000, 0.000000, -0.141976) 47 Ru ( 0.000000, 0.000000, 0.567174) 48 Ru ( 0.000000, 0.000000, -0.053977) 49 Ru ( 0.000000, 0.000000, 0.016259) 50 Ru ( 0.000000, 0.000000, 0.042623) 51 Ru ( 0.000000, 0.000000, -0.099977) 52 Ru ( 0.000000, 0.000000, -0.003253) 53 Ru ( 0.000000, 0.000000, -0.633098) 54 Ru ( 0.000000, 0.000000, -0.126840) 55 Ru ( 0.000000, 0.000000, 0.569911) 56 Ru ( 0.000000, 0.000000, -0.076005) 57 Ru ( 0.000000, 0.000000, -0.005356) 58 Ru ( 0.000000, 0.000000, 0.133144) 59 Ru ( 0.000000, 0.000000, -0.096166) 60 Ru ( 0.000000, 0.000000, -0.618896) 61 Ru ( 0.000000, 0.000000, -0.141641) 62 Ru ( 0.000000, 0.000000, 0.563648) 63 Ru ( 0.000000, 0.000000, -0.072709) 64 Ru ( 0.000000, 0.000000, 0.022006) 65 Ru ( 0.000000, 0.000000, 0.118829) 66 Ru ( 0.000000, 0.000000, -0.134740) 67 O ( 0.000000, 0.000000, -0.046345) 68 Ni ( 0.000000, 0.000000, 1.203080) 69 Ni ( 0.000000, 0.000000, 1.222725) 70 O ( 0.000000, 0.000000, 0.041342) 71 Ni ( 0.000000, 0.000000, 0.996483) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +401.169903 Potential: -548.379324 External: +0.000000 XC: -383.012749 Entropy (-ST): -1.587230 Local: +23.294708 -------------------------- Free energy: -508.514692 Extrapolated: -507.721077 Dipole-layer corrected work functions: 5.649063, 6.303078 eV Spin contamination: 3.130303 electrons Fermi level: -5.97607 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.18168 0.29552 -5.92295 0.12341 0 335 -6.13674 0.27765 -5.90431 0.10931 0 336 -6.08348 0.24846 -5.86962 0.08548 0 337 -6.03254 0.21251 -5.84268 0.06951 1 334 -6.13662 0.27760 -5.96786 0.15983 1 335 -6.09260 0.25410 -5.87985 0.09215 1 336 -6.05151 0.22672 -5.85640 0.07735 1 337 -6.02780 0.20884 -5.82142 0.05853 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=334, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00712 0.01620 -0.34449 1 O 0.00387 -0.00154 0.41676 2 O -0.47485 -0.00375 -0.67231 3 O 0.47248 -0.00199 -0.66912 4 O 0.00302 -0.00560 0.00371 5 O 0.00394 -0.00403 0.58250 6 O -0.02062 0.00510 -0.06010 7 O 0.01280 0.02024 -0.07037 8 O 0.00298 0.00079 -0.00026 9 O 0.00997 -0.00283 -0.00459 10 O -0.00309 0.00954 0.00424 11 O -0.00142 0.00528 0.01083 12 O 0.02512 0.01171 0.03202 13 O -0.03680 -0.01057 0.00480 14 O 0.01089 0.00191 -0.32740 15 O -0.00038 0.00154 0.38918 16 O -0.47587 0.00112 -0.67206 17 O 0.48133 0.00058 -0.67117 18 O -0.00287 -0.00507 0.02045 19 O -0.01840 -0.04246 0.26787 20 O -0.05511 0.00206 -0.06704 21 O 0.04978 0.00253 -0.06380 22 O 0.01365 0.01050 -0.01107 23 O -0.00817 -0.00715 -0.00456 24 O 0.01088 0.00493 -0.00417 25 O -0.01038 -0.00089 -0.00593 26 O -0.01941 0.02176 0.01230 27 O 0.01186 0.01145 0.01128 28 O -0.00079 -0.01769 -0.34990 29 O -0.00186 0.00131 0.38049 30 O -0.46707 0.00172 -0.67235 31 O 0.46391 0.00230 -0.66956 32 O -0.00700 0.00587 0.01801 33 O -0.00250 0.04735 0.58330 34 O -0.00871 -0.01051 -0.06995 35 O 0.00747 -0.01855 -0.07230 36 O 0.01705 -0.00794 -0.00980 37 O -0.00254 0.01001 0.01116 38 O -0.00156 0.00550 0.00090 39 O 0.00319 0.00631 -0.00962 40 O 0.01181 0.04026 -0.01300 41 O 0.01306 0.00155 0.04320 42 O -0.00412 0.00627 0.03198 43 O -0.00058 0.00015 1.52711 44 O -0.00060 0.00208 1.51482 45 O 0.00266 -0.00328 1.51471 46 Ru 0.00434 0.00325 1.64640 47 Ru 0.00055 0.00769 -2.46226 48 Ru -0.01641 -0.00488 0.07085 49 Ru -0.02540 0.01437 -0.31129 50 Ru -0.00446 0.01549 -0.00896 51 Ru -0.00986 0.00089 -0.00114 52 Ru -0.02128 -0.01427 0.03362 53 Ru 0.01353 -0.00168 -0.00397 54 Ru 0.00031 0.00480 1.65590 55 Ru -0.00844 0.00067 -2.43613 56 Ru 0.01270 -0.01490 0.24918 57 Ru -0.00155 0.05913 -0.25516 58 Ru -0.00067 0.01263 0.01344 59 Ru -0.01595 0.00223 0.02914 60 Ru -0.00991 0.01636 0.02761 61 Ru -0.00068 -0.00992 1.65566 62 Ru -0.00119 -0.00898 -2.45725 63 Ru 0.01789 0.02699 0.27257 64 Ru -0.02601 -0.07798 -0.28037 65 Ru -0.00378 -0.00353 -0.01024 66 Ru -0.00924 -0.00392 -0.00084 67 O -0.01674 0.03618 0.02693 68 Ni 0.02555 -0.00174 0.01471 69 Ni 0.01512 -0.04310 0.01231 70 O -0.00328 -0.01866 0.01661 71 Ni 0.00002 0.00208 0.00413 Writing to Ni-ABD248-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.886 2.886 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 264.626 264.626 0.9% | Hamiltonian: 11.403 0.007 0.0% | Atomic: 0.009 0.009 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.011 0.011 0.0% | Communicate: 5.356 5.356 0.0% | Hartree integrate/restrict: 0.126 0.126 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.852 1.002 0.0% | Communicate bwd 0: 0.334 0.334 0.0% | Communicate bwd 1: 0.389 0.389 0.0% | Communicate fwd 0: 0.311 0.311 0.0% | Communicate fwd 1: 0.395 0.395 0.0% | fft: 0.195 0.195 0.0% | fft2: 0.226 0.226 0.0% | XC 3D grid: 3.030 3.030 0.0% | vbar: 0.010 0.010 0.0% | LCAO initialization: 48.022 4.165 0.0% | LCAO eigensolver: 21.334 0.018 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.593 6.593 0.0% | Orbital Layouts: 14.653 14.653 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.071 0.071 0.0% | LCAO to grid: 19.084 19.084 0.1% | Set positions (LCAO WFS): 3.438 2.786 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: 0.328 0.328 0.0% | mktci: 0.319 0.319 0.0% | Redistribute: 0.023 0.023 0.0% | SCF-cycle: 27798.535 1.053 0.0% | Davidson: 27345.167 4857.701 16.8% |------| Apply hamiltonian: 816.014 816.014 2.8% || Subspace diag: 3919.050 0.284 0.0% | calc_h_matrix: 1536.898 1026.738 3.5% || Apply hamiltonian: 510.160 510.160 1.8% || diagonalize: 334.061 334.061 1.2% | rotate_psi: 2047.807 2047.807 7.1% |--| calc. matrices: 11407.102 8276.341 28.6% |----------| Apply hamiltonian: 3130.762 3130.762 10.8% |---| diagonalize: 2309.815 2309.815 8.0% |--| rotate_psi: 4035.484 4035.484 13.9% |-----| Density: 60.256 0.015 0.0% | Atomic density matrices: 10.763 10.763 0.0% | Mix: 3.235 3.235 0.0% | Multipole moments: 0.406 0.406 0.0% | Pseudo density: 45.837 45.825 0.2% | Symmetrize density: 0.012 0.012 0.0% | Hamiltonian: 286.156 0.175 0.0% | Atomic: 0.276 0.272 0.0% | XC Correction: 0.004 0.004 0.0% | Calculate atomic Hamiltonians: 0.258 0.258 0.0% | Communicate: 133.256 133.256 0.5% | Hartree integrate/restrict: 3.208 3.208 0.0% | Poisson: 72.255 25.514 0.1% | Communicate bwd 0: 8.601 8.601 0.0% | Communicate bwd 1: 9.809 9.809 0.0% | Communicate fwd 0: 7.884 7.884 0.0% | Communicate fwd 1: 9.916 9.916 0.0% | fft: 4.956 4.956 0.0% | fft2: 5.574 5.574 0.0% | XC 3D grid: 76.474 76.474 0.3% | vbar: 0.252 0.252 0.0% | Orthonormalize: 105.903 0.023 0.0% | calc_s_matrix: 17.999 17.999 0.1% | inverse-cholesky: 49.340 49.340 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 38.538 38.538 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 823.969 823.969 2.8% || ------------------------------------------------------------------- Total: 28949.466 100.0% Memory usage: 490.81 MiB Date: Sat Jun 11 03:17:42 2022