___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node419.cluster Date: Fri Jun 10 14:26:26 2022 Arch: x86_64 Pid: 4320 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: 83.48 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 Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197671 -0.004245 20.158484 ( 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 -0.002361 -0.005944 23.383246 ( 0.0000, 0.0000, 0.0000) 9 O 3.198315 -0.003789 22.753273 ( 0.0000, 0.0000, 0.0000) 10 O 1.239786 1.538932 21.423200 ( 0.0000, 0.0000, 0.0000) 11 O 5.156187 1.539341 21.422282 ( 0.0000, 0.0000, 0.0000) 12 O -0.004330 -0.000372 25.757739 ( 0.0000, 0.0000, 0.0000) 13 O 4.407990 1.587619 24.683894 ( 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 3.197676 3.089010 20.158769 ( 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 -0.000904 3.085162 23.365713 ( 0.0000, 0.0000, 0.0000) 23 O 3.198527 3.103235 22.582474 ( 0.0000, 0.0000, 0.0000) 24 O 1.245295 4.658307 21.402557 ( 0.0000, 0.0000, 0.0000) 25 O 5.151448 4.658020 21.400336 ( 0.0000, 0.0000, 0.0000) 26 O -0.001367 3.052426 25.869562 ( 0.0000, 0.0000, 0.0000) 27 O 4.379399 4.655682 24.828898 ( 0.0000, 0.0000, 0.0000) 28 O 2.009315 4.658084 24.823021 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197870 6.225601 20.159546 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002636 6.235264 23.367713 ( 0.0000, 0.0000, 0.0000) 38 O 3.199737 6.214679 22.586173 ( 0.0000, 0.0000, 0.0000) 39 O 1.240279 7.780958 21.424819 ( 0.0000, 0.0000, 0.0000) 40 O 5.155809 7.781058 21.423219 ( 0.0000, 0.0000, 0.0000) 41 O 4.404978 7.735739 24.707686 ( 0.0000, 0.0000, 0.0000) 42 O 1.985948 7.735677 24.700341 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000252 -0.003200 21.440613 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197922 1.516463 21.459209 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193384 -0.003501 24.920999 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003544 1.625748 24.735705 ( 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 0.000527 3.106598 21.443720 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198512 4.658383 21.407299 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000336 6.212955 21.446434 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.198176 7.798537 21.460834 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002891 7.699876 24.738421 ( 0.0000, 0.0000, 0.0000) 67 O 3.183228 0.025607 26.610064 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195629 6.141277 24.544130 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.194319 3.174061 24.532698 ( 0.0000, 0.0000, 2.8000) 70 O 1.979507 1.586413 24.678028 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002502 4.661741 24.651868 ( 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 14:28:26 +0.44 +inf -642.534510 3 1 +0.3516 iter: 2 14:29:27 -0.21 -1.12 -647.195492 38 1 +0.0085 iter: 3 14:30:29 -0.14 -1.10 -883.518832 37 1 +6.9520 iter: 4 14:31:30 -0.80 -0.86 -583.892591 37 1 +1.1269 iter: 5 14:32:31 -0.52 -1.16 -592.825890 33 1 +1.3507 iter: 6 14:33:33 -0.64 -1.19 -531.272656 34 1 +2.1515 iter: 7 14:34:34 -1.30 -1.29 -517.968070 4 1 +6.7992 iter: 8 14:35:35 -1.75 -1.42 -511.524879 4 1 +3.6687 iter: 9 14:36:37 -2.00 -1.48 -516.892149 4 1 +6.4995 iter: 10 14:37:38 -1.90 -1.45 -510.198007 3 1 +3.5171 iter: 11 14:38:40 -1.76 -1.55 -511.689981 35 1 +2.6153 iter: 12 14:39:41 -2.22 -1.57 -509.396241 3 1 +2.8297 iter: 13 14:40:43 -2.13 -1.65 -516.272810 4 1 +2.1340 iter: 14 14:41:44 -2.12 -1.55 -508.987973 4 1 +2.7183 iter: 15 14:42:46 -1.81 -1.74 -526.447670 3 1 +4.7443 iter: 16 14:43:47 -2.12 -1.47 -509.771538 3 1 +2.7610 iter: 17 14:44:48 -2.41 -1.81 -510.409156 4 1 +2.7133 iter: 18 14:45:50 -2.32 -1.83 -508.113349 3 1 +2.9471 iter: 19 14:46:52 -2.28 -2.07 -511.092923 3 1 +2.7329 iter: 20 14:47:53 -2.84 -1.76 -507.851054 3 1 +2.7572 iter: 21 14:48:54 -2.69 -2.18 -508.304608 4 1 +3.3341 iter: 22 14:49:56 -2.80 -2.18 -507.650838 3 1 +2.7644 iter: 23 14:50:57 -3.16 -2.30 -507.529616 3 1 +2.7177 iter: 24 14:51:59 -3.47 -2.45 -507.562822 3 1 +2.8265 iter: 25 14:53:00 -3.66 -2.47 -507.538887 3 1 +2.8545 iter: 26 14:54:01 -3.71 -2.45 -507.518075 3 1 +2.8102 iter: 27 14:55:03 -3.55 -2.57 -507.541487 3 1 +2.7660 iter: 28 14:56:04 -3.39 -2.56 -507.566695 3 1 +2.8506 iter: 29 14:57:05 -3.58 -2.72 -507.516484 2 1 +2.7783 iter: 30 14:58:07 -3.97 -2.95 -507.531445 3 1 +2.7779 iter: 31 14:59:08 -4.36 -2.87 -507.525652 3 1 +2.8125 iter: 32 15:00:09 -4.67 -3.02 -507.535507 3 1 +2.7941 iter: 33 15:01:11 -4.76 -2.96 -507.534467 2 1 +2.8196 iter: 34 15:02:13 -4.43 -3.05 -507.550868 3 1 +2.8173 iter: 35 15:03:14 -4.84 -3.16 -507.537199 2 1 +2.8469 iter: 36 15:04:15 -4.96 -3.27 -507.544360 2 1 +2.8556 iter: 37 15:05:17 -4.80 -3.48 -507.555712 3 1 +2.8743 iter: 38 15:06:18 -5.15 -3.38 -507.546057 2 1 +2.8878 iter: 39 15:07:19 -5.31 -3.51 -507.554173 3 1 +2.9059 iter: 40 15:08:21 -5.47 -3.60 -507.555760 2 1 +2.9204 iter: 41 15:09:23 -5.31 -3.68 -507.558451 3 1 +2.9567 iter: 42 15:10:24 -5.34 -3.94 -507.559510 2 1 +2.9870 iter: 43 15:11:25 -5.62 -3.86 -507.562270 2 1 +3.0182 iter: 44 15:12:27 -5.65 -4.21 -507.563757 2 1 +3.0514 iter: 45 15:13:28 -5.83 -4.16 -507.565463 2 1 +3.0796 iter: 46 15:14:30 -6.06 -4.37 -507.566062 2 1 +3.1008 iter: 47 15:15:31 -6.33 -4.37 -507.566102 2 1 +3.1123 iter: 48 15:16:33 -6.39 -4.35 -507.567383 2 1 +3.1293 iter: 49 15:17:34 -6.35 -4.34 -507.568763 2 1 +3.1486 iter: 50 15:18:35 -6.54 -4.27 -507.568560 2 1 +3.1613 iter: 51 15:19:37 -6.64 -4.33 -507.567555 2 1 +3.1610 iter: 52 15:20:38 -6.81 -4.25 -507.568804 2 1 +3.1776 iter: 53 15:21:40 -6.75 -4.27 -507.569114 2 1 +3.1911 iter: 54 15:22:41 -6.33 -4.28 -507.571688 2 1 +3.2292 iter: 55 15:23:43 -6.14 -4.39 -507.573076 2 1 +3.2618 iter: 56 15:24:44 -6.06 -4.41 -507.574968 2 1 +3.2970 iter: 57 15:25:45 -6.05 -4.35 -507.572046 2 1 +3.2846 iter: 58 15:26:47 -6.56 -4.30 -507.571908 2 1 +3.2666 iter: 59 15:27:48 -6.37 -4.32 -507.574768 2 1 +3.2996 iter: 60 15:28:50 -6.09 -4.35 -507.577469 2 1 +3.3465 iter: 61 15:29:51 -6.12 -4.32 -507.576049 2 1 +3.3633 iter: 62 15:30:53 -5.83 -4.16 -507.580487 2 1 +3.4263 iter: 63 15:31:54 -5.78 -4.19 -507.581399 2 1 +3.4597 iter: 64 15:32:56 -5.91 -4.25 -507.579160 2 1 +3.4371 iter: 65 15:33:57 -6.28 -4.30 -507.582131 2 1 +3.4684 iter: 66 15:34:59 -5.61 -4.28 -507.590197 2 1 +3.5363 iter: 67 15:36:00 -5.69 -3.67 -507.587851 2 1 +3.5754 iter: 68 15:37:02 -5.49 -4.27 -507.581436 2 1 +3.5174 iter: 69 15:38:03 -5.76 -4.19 -507.585853 2 1 +3.5481 iter: 70 15:39:05 -6.32 -4.12 -507.586640 2 1 +3.5554 iter: 71 15:40:06 -5.37 -4.19 -507.595084 2 1 +3.6711 iter: 72 15:41:08 -5.52 -4.21 -507.594886 2 1 +3.6985 iter: 73 15:42:10 -5.77 -4.11 -507.593787 2 1 +3.7095 iter: 74 15:43:11 -6.15 -3.94 -507.595133 2 1 +3.7141 iter: 75 15:44:13 -5.73 -4.16 -507.600529 2 1 +3.7875 iter: 76 15:45:14 -5.43 -4.09 -507.606012 2 1 +3.8745 iter: 77 15:46:16 -5.12 -4.03 -507.611207 3 1 +3.9672 iter: 78 15:47:17 -5.00 -3.71 -507.602501 3 1 +3.8906 iter: 79 15:48:19 -4.94 -3.98 -507.591493 2 1 +3.7498 iter: 80 15:49:20 -4.90 -3.92 -507.587194 2 1 +3.6385 iter: 81 15:50:22 -4.69 -3.85 -507.603111 2 1 +3.8138 iter: 82 15:51:23 -5.08 -4.19 -507.606687 2 1 +3.8923 iter: 83 15:52:24 -5.35 -4.01 -507.608379 2 1 +3.9308 iter: 84 15:53:26 -5.58 -3.96 -507.609931 2 1 +3.9600 iter: 85 15:54:27 -5.47 -3.95 -507.602806 2 1 +3.8833 iter: 86 15:55:29 -5.93 -4.00 -507.603496 2 1 +3.8587 iter: 87 15:56:30 -5.40 -4.01 -507.611050 2 1 +3.9406 iter: 88 15:57:32 -4.92 -4.09 -507.620995 2 1 +4.1039 iter: 89 15:58:33 -4.97 -3.94 -507.615302 2 1 +4.0775 iter: 90 15:59:34 -4.77 -3.77 -507.627639 2 1 +4.2313 iter: 91 16:00:36 -4.86 -3.55 -507.631264 2 1 +4.2884 iter: 92 16:01:37 -4.64 -3.68 -507.615521 2 1 +4.1534 iter: 93 16:02:38 -4.79 -3.71 -507.632319 2 1 +4.2511 iter: 94 16:03:40 -5.47 -3.69 -507.627739 3 1 +4.2499 iter: 95 16:04:41 -4.26 -3.71 -507.638922 3 1 +4.5179 iter: 96 16:05:43 -4.46 -3.81 -507.646152 2 1 +4.6605 iter: 97 16:06:44 -4.30 -3.66 -507.639392 3 1 +4.5225 iter: 98 16:07:46 -4.42 -3.36 -507.627801 2 1 +4.3591 iter: 99 16:08:47 -4.53 -3.38 -507.622860 2 1 +4.2415 iter: 100 16:09:48 -5.03 -3.49 -507.627187 2 1 +4.2529 iter: 101 16:10:50 -4.67 -3.46 -507.638331 2 1 +4.3597 iter: 102 16:11:52 -5.05 -3.71 -507.639860 2 1 +4.4007 iter: 103 16:12:53 -4.70 -3.73 -507.629026 2 1 +4.3037 iter: 104 16:13:54 -5.21 -3.75 -507.634777 2 1 +4.3241 iter: 105 16:14:56 -4.98 -3.78 -507.640236 2 1 +4.4279 iter: 106 16:15:57 -4.78 -3.83 -507.645077 2 1 +4.5624 iter: 107 16:16:58 -4.53 -3.61 -507.645542 3 1 +4.6287 iter: 108 16:18:00 -4.71 -3.67 -507.647185 2 1 +4.7132 iter: 109 16:19:01 -4.10 -3.63 -507.634986 3 1 +4.5489 iter: 110 16:20:03 -4.46 -3.37 -507.647176 2 1 +4.6031 iter: 111 16:21:04 -5.20 -3.45 -507.649470 2 1 +4.6497 iter: 112 16:22:06 -4.49 -3.47 -507.648055 2 1 +4.8019 iter: 113 16:23:07 -3.90 -3.49 -507.614872 3 1 +4.9394 iter: 114 16:24:09 -4.38 -3.40 -507.631245 2 1 +4.9562 iter: 115 16:25:10 -4.63 -3.60 -507.641972 2 1 +4.9481 iter: 116 16:26:11 -4.50 -3.68 -507.644238 3 1 +4.6901 iter: 117 16:27:13 -4.86 -3.76 -507.647378 2 1 +4.7565 iter: 118 16:28:14 -5.67 -3.97 -507.647673 2 1 +4.7644 iter: 119 16:29:16 -5.57 -3.94 -507.646029 2 1 +4.7454 iter: 120 16:30:17 -5.95 -4.00 -507.647025 2 1 +4.7626 iter: 121 16:31:19 -6.15 -4.12 -507.647599 2 1 +4.7777 iter: 122 16:32:20 -5.84 -4.19 -507.649417 2 1 +4.8035 iter: 123 16:33:21 -5.70 -4.21 -507.651646 2 1 +4.8198 iter: 124 16:34:23 -5.84 -4.23 -507.653302 2 1 +4.8172 iter: 125 16:35:24 -5.53 -4.25 -507.656407 2 1 +4.8017 iter: 126 16:36:26 -5.59 -4.32 -507.655453 2 1 +4.7816 iter: 127 16:37:27 -5.85 -3.80 -507.657208 2 1 +4.7716 iter: 128 16:38:28 -6.19 -4.42 -507.657392 2 1 +4.7665 iter: 129 16:39:31 -6.40 -4.41 -507.657057 2 1 +4.7510 iter: 130 16:40:33 -6.53 -4.30 -507.656440 2 1 +4.7511 iter: 131 16:41:34 -6.24 -4.32 -507.657542 2 1 +4.7485 iter: 132 16:42:35 -5.79 -4.27 -507.658397 2 1 +4.7245 iter: 133 16:43:37 -5.77 -4.30 -507.658460 2 1 +4.7397 iter: 134 16:44:38 -6.02 -4.28 -507.658434 2 1 +4.7447 iter: 135 16:45:40 -5.96 -4.18 -507.658747 2 1 +4.7384 iter: 136 16:46:41 -6.65 -4.18 -507.658757 2 1 +4.7453 iter: 137 16:47:43 -6.44 -4.36 -507.658738 2 1 +4.7246 iter: 138 16:48:44 -6.62 -4.28 -507.659123 2 1 +4.7325 iter: 139 16:49:46 -6.46 -4.23 -507.658840 2 1 +4.7476 iter: 140 16:50:47 -6.66 -4.35 -507.659735 2 1 +4.7484 iter: 141 16:51:48 -6.53 -4.30 -507.659602 2 1 +4.7556 iter: 142 16:52:50 -6.55 -4.40 -507.660253 2 1 +4.7527 iter: 143 16:53:52 -6.52 -4.34 -507.660448 2 1 +4.7568 iter: 144 16:54:53 -6.63 -4.39 -507.660611 2 1 +4.7552 iter: 145 16:55:55 -6.34 -4.41 -507.661012 2 1 +4.7525 iter: 146 16:56:56 -5.96 -4.45 -507.661808 2 1 +4.7389 iter: 147 16:57:58 -5.78 -4.49 -507.661533 2 1 +4.7278 iter: 148 16:59:00 -5.97 -4.30 -507.661826 2 1 +4.7131 iter: 149 17:00:01 -6.24 -4.50 -507.661919 2 1 +4.7055 iter: 150 17:01:03 -6.39 -4.52 -507.662158 2 1 +4.6936 iter: 151 17:02:04 -6.57 -4.66 -507.662213 2 1 +4.6857 iter: 152 17:03:06 -6.48 -4.69 -507.662442 2 1 +4.6719 iter: 153 17:04:07 -6.37 -4.81 -507.662840 2 1 +4.6552 iter: 154 17:05:09 -6.63 -4.68 -507.662380 2 1 +4.6591 iter: 155 17:06:10 -6.57 -4.65 -507.662701 2 1 +4.6494 iter: 156 17:07:12 -6.53 -4.81 -507.662996 2 1 +4.6371 iter: 157 17:08:13 -6.65 -4.80 -507.663118 2 1 +4.6298 iter: 158 17:09:15 -6.90 -4.83 -507.663208 2 1 +4.6258 iter: 159 17:10:16 -7.14 -4.93 -507.663258 2 1 +4.6276 iter: 160 17:11:18 -7.37 -5.04 -507.663253 2 1 +4.6311 iter: 161 17:12:19 -7.64 -5.14 -507.663218 2 1 +4.6324 Converged after 161 iterations. Dipole moment: (-55.676048, -48.922239, -0.182421) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.639511) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000479) 1 O ( 0.000000, 0.000000, 0.025714) 2 O ( 0.000000, 0.000000, -0.010814) 3 O ( 0.000000, 0.000000, -0.010815) 4 O ( 0.000000, 0.000000, -0.011391) 5 O ( 0.000000, 0.000000, 0.003051) 6 O ( 0.000000, 0.000000, -0.001056) 7 O ( 0.000000, 0.000000, -0.001049) 8 O ( 0.000000, 0.000000, -0.002227) 9 O ( 0.000000, 0.000000, -0.006341) 10 O ( 0.000000, 0.000000, -0.000238) 11 O ( 0.000000, 0.000000, -0.000283) 12 O ( 0.000000, 0.000000, 0.035498) 13 O ( 0.000000, 0.000000, 0.015492) 14 O ( 0.000000, 0.000000, -0.002091) 15 O ( 0.000000, 0.000000, 0.024088) 16 O ( 0.000000, 0.000000, -0.011846) 17 O ( 0.000000, 0.000000, -0.011853) 18 O ( 0.000000, 0.000000, -0.001832) 19 O ( 0.000000, 0.000000, 0.000598) 20 O ( 0.000000, 0.000000, -0.001172) 21 O ( 0.000000, 0.000000, -0.001163) 22 O ( 0.000000, 0.000000, 0.066815) 23 O ( 0.000000, 0.000000, 0.050755) 24 O ( 0.000000, 0.000000, -0.002934) 25 O ( 0.000000, 0.000000, -0.002982) 26 O ( 0.000000, 0.000000, 0.103280) 27 O ( 0.000000, 0.000000, 0.055713) 28 O ( 0.000000, 0.000000, 0.056065) 29 O ( 0.000000, 0.000000, -0.002492) 30 O ( 0.000000, 0.000000, 0.024353) 31 O ( 0.000000, 0.000000, -0.010836) 32 O ( 0.000000, 0.000000, -0.010840) 33 O ( 0.000000, 0.000000, -0.002985) 34 O ( 0.000000, 0.000000, -0.000189) 35 O ( 0.000000, 0.000000, -0.001310) 36 O ( 0.000000, 0.000000, -0.001300) 37 O ( 0.000000, 0.000000, -0.001923) 38 O ( 0.000000, 0.000000, 0.050413) 39 O ( 0.000000, 0.000000, 0.000841) 40 O ( 0.000000, 0.000000, 0.000858) 41 O ( 0.000000, 0.000000, 0.016969) 42 O ( 0.000000, 0.000000, 0.016857) 43 O ( 0.000000, 0.000000, 0.142587) 44 O ( 0.000000, 0.000000, 0.143017) 45 O ( 0.000000, 0.000000, 0.143692) 46 Ru ( 0.000000, 0.000000, -0.137316) 47 Ru ( 0.000000, 0.000000, 0.582775) 48 Ru ( 0.000000, 0.000000, -0.089744) 49 Ru ( 0.000000, 0.000000, 0.046381) 50 Ru ( 0.000000, 0.000000, -0.023203) 51 Ru ( 0.000000, 0.000000, 0.000146) 52 Ru ( 0.000000, 0.000000, -0.001970) 53 Ru ( 0.000000, 0.000000, 0.264750) 54 Ru ( 0.000000, 0.000000, -0.185452) 55 Ru ( 0.000000, 0.000000, 0.590724) 56 Ru ( 0.000000, 0.000000, -0.075659) 57 Ru ( 0.000000, 0.000000, 0.046004) 58 Ru ( 0.000000, 0.000000, -0.068058) 59 Ru ( 0.000000, 0.000000, -0.093586) 60 Ru ( 0.000000, 0.000000, -0.183285) 61 Ru ( 0.000000, 0.000000, 0.587663) 62 Ru ( 0.000000, 0.000000, -0.080998) 63 Ru ( 0.000000, 0.000000, 0.033523) 64 Ru ( 0.000000, 0.000000, -0.026229) 65 Ru ( 0.000000, 0.000000, 0.011295) 66 Ru ( 0.000000, 0.000000, 0.008412) 67 O ( 0.000000, 0.000000, -0.005536) 68 Ni ( 0.000000, 0.000000, 0.691158) 69 Ni ( 0.000000, 0.000000, 0.743636) 70 O ( 0.000000, 0.000000, 0.015527) 71 Ni ( 0.000000, 0.000000, 0.699341) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +371.453240 Potential: -523.320183 External: +0.000000 XC: -378.229090 Entropy (-ST): -1.608338 Local: +23.236983 -------------------------- Free energy: -508.467387 Extrapolated: -507.663218 Dipole-layer corrected work functions: 5.647519, 6.200969 eV Spin contamination: 1.377304 electrons Fermi level: -5.92424 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.09367 0.28160 -5.86038 0.11519 0 335 -6.04408 0.25608 -5.85472 0.11096 0 336 -5.96231 0.19801 -5.79935 0.07429 0 337 -5.96097 0.19694 -5.79025 0.06917 1 334 -6.08214 0.27635 -5.86574 0.11926 1 335 -6.07351 0.27216 -5.84032 0.10056 1 336 -6.05860 0.26436 -5.79002 0.06905 1 337 -5.99629 0.22423 -5.71314 0.03601 No gap Forces in eV/Ang: 0 O 0.00014 -0.00404 -0.31356 1 O 0.00013 0.00389 0.43738 2 O -0.47007 -0.00099 -0.66754 3 O 0.47001 -0.00100 -0.66756 4 O 0.00023 0.01212 -0.05186 5 O 0.00244 0.17561 0.45614 6 O -0.00930 -0.00093 -0.07510 7 O 0.00918 -0.00099 -0.07463 8 O 0.00086 -0.17698 0.16016 9 O -0.00161 0.00087 0.02084 10 O 0.09791 0.06314 0.00507 11 O -0.09811 0.06097 0.00757 12 O 0.01337 -0.35055 0.05553 13 O -0.00987 -0.06318 0.00874 14 O 0.00011 0.03021 -0.35627 15 O 0.00006 0.00687 0.40350 16 O -0.46615 -0.00148 -0.66793 17 O 0.46611 -0.00146 -0.66792 18 O 0.00030 0.05139 0.03033 19 O 0.00361 -0.12574 0.50585 20 O -0.05645 -0.00482 -0.03723 21 O 0.05639 -0.00468 -0.03668 22 O -0.00733 -0.45617 -0.41519 23 O -0.00229 0.04058 -0.03496 24 O -0.10080 -0.00986 0.05253 25 O 0.09883 -0.00756 0.05669 26 O -0.00507 -0.02682 -0.04205 27 O 0.62066 0.26324 0.11156 28 O -0.61745 0.27313 0.12467 29 O 0.00013 0.01664 -0.34614 30 O 0.00004 -0.01095 0.39889 31 O -0.47470 0.00314 -0.66865 32 O 0.47459 0.00316 -0.66865 33 O -0.00065 -0.05074 0.03606 34 O 0.00400 0.13696 0.54115 35 O -0.01939 -0.00877 -0.07337 36 O 0.01953 -0.00896 -0.07267 37 O 0.00067 0.08905 1.48259 38 O -0.01211 -0.01767 0.00167 39 O 0.02786 -0.05533 -0.03503 40 O -0.03190 -0.05690 -0.03298 41 O 0.35599 -0.39119 0.41412 42 O -0.37190 -0.40917 0.42955 43 O 0.00004 -0.00035 1.52750 44 O -0.00004 0.00212 1.51608 45 O 0.00005 0.00429 1.51291 46 Ru 0.00010 -0.00573 1.64556 47 Ru 0.00001 0.02183 -2.46217 48 Ru -0.00009 -0.00662 0.22241 49 Ru -0.00083 0.00687 -0.28951 50 Ru -0.00157 -0.56007 0.06927 51 Ru 0.00215 -0.04737 -0.02050 52 Ru 0.00931 -0.03584 -0.19154 53 Ru 0.00348 0.13230 0.08395 54 Ru 0.00009 0.00104 1.65133 55 Ru 0.00007 0.00029 -2.45102 56 Ru -0.00017 -0.08703 0.26321 57 Ru -0.00134 -0.00788 -0.31202 58 Ru -0.00130 -0.05623 0.12581 59 Ru -0.00303 0.01621 -0.00856 60 Ru 0.00011 0.00442 1.64897 61 Ru 0.00005 -0.02462 -2.46504 62 Ru -0.00029 0.07175 0.26960 63 Ru -0.00129 -0.08081 -0.27369 64 Ru -0.00028 -0.01912 -0.20761 65 Ru -0.00185 0.08160 -0.06157 66 Ru 0.00260 2.09265 -1.97141 67 O 0.00451 0.00669 0.17966 68 Ni 0.00174 0.10651 0.04565 69 Ni 0.00011 -0.16056 0.16508 70 O 0.01205 -0.05529 0.00779 71 Ni -0.00406 -0.34408 -0.53095 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197674 -0.004077 20.157763 ( 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 -0.002349 -0.008406 23.385474 ( 0.0000, 0.0000, 0.0000) 9 O 3.198293 -0.003777 22.753563 ( 0.0000, 0.0000, 0.0000) 10 O 1.241148 1.539810 21.423270 ( 0.0000, 0.0000, 0.0000) 11 O 5.154822 1.540189 21.422387 ( 0.0000, 0.0000, 0.0000) 12 O -0.004144 -0.005249 25.758512 ( 0.0000, 0.0000, 0.0000) 13 O 4.407853 1.586740 24.684016 ( 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 3.197681 3.089725 20.159191 ( 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 -0.001006 3.078816 23.359936 ( 0.0000, 0.0000, 0.0000) 23 O 3.198496 3.103799 22.581988 ( 0.0000, 0.0000, 0.0000) 24 O 1.243892 4.658170 21.403288 ( 0.0000, 0.0000, 0.0000) 25 O 5.152823 4.657915 21.401125 ( 0.0000, 0.0000, 0.0000) 26 O -0.001437 3.052053 25.868977 ( 0.0000, 0.0000, 0.0000) 27 O 4.388034 4.659345 24.830450 ( 0.0000, 0.0000, 0.0000) 28 O 2.000724 4.661884 24.824756 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197861 6.224895 20.160048 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002627 6.236503 23.388341 ( 0.0000, 0.0000, 0.0000) 38 O 3.199569 6.214433 22.586196 ( 0.0000, 0.0000, 0.0000) 39 O 1.240666 7.780188 21.424331 ( 0.0000, 0.0000, 0.0000) 40 O 5.155365 7.780267 21.422761 ( 0.0000, 0.0000, 0.0000) 41 O 4.409931 7.730296 24.713448 ( 0.0000, 0.0000, 0.0000) 42 O 1.980774 7.729985 24.706317 ( 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 0.000230 -0.010992 21.441576 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197952 1.515804 21.458924 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193514 -0.004000 24.918334 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003496 1.627589 24.736873 ( 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 0.000509 3.105816 21.445470 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198470 4.658609 21.407180 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000332 6.212689 21.443546 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.198151 7.799673 21.459977 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002854 7.728991 24.710993 ( 0.0000, 0.0000, 0.0000) 67 O 3.183291 0.025700 26.612564 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195654 6.142759 24.544765 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.194321 3.171827 24.534995 ( 0.0000, 0.0000, 2.8000) 70 O 1.979675 1.585644 24.678136 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002559 4.656954 24.644481 ( 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 17:14:33 -2.03 +inf -508.219750 3 1 +4.3865 iter: 2 17:15:35 -2.02 -2.42 -534.293029 3 1 +1.5161 iter: 3 17:16:36 -2.20 -1.41 -507.821120 4 1 +3.5846 iter: 4 17:17:37 -2.79 -2.55 -507.858938 3 1 +4.3538 iter: 5 17:18:39 -3.39 -2.82 -507.843974 3 1 +4.5102 iter: 6 17:19:41 -3.88 -3.13 -507.837081 2 1 +4.5799 iter: 7 17:20:42 -4.21 -3.31 -507.840626 3 1 +4.5817 iter: 8 17:21:44 -4.56 -3.24 -507.832357 2 1 +4.6267 iter: 9 17:22:45 -4.70 -3.41 -507.838439 2 1 +4.6147 iter: 10 17:23:47 -4.88 -3.34 -507.833637 2 1 +4.6470 iter: 11 17:24:48 -4.99 -3.63 -507.833226 3 1 +4.6311 iter: 12 17:25:50 -4.96 -3.50 -507.833560 3 1 +4.6604 iter: 13 17:26:52 -5.31 -3.76 -507.836547 2 1 +4.6479 iter: 14 17:27:53 -5.69 -3.68 -507.833583 2 1 +4.6614 iter: 15 17:28:54 -6.24 -3.98 -507.834821 2 1 +4.6600 iter: 16 17:29:56 -6.47 -3.97 -507.834544 2 1 +4.6675 iter: 17 17:30:58 -6.52 -4.10 -507.834555 2 1 +4.6649 iter: 18 17:31:59 -6.47 -4.03 -507.834535 2 1 +4.6753 iter: 19 17:33:01 -6.48 -4.22 -507.835243 2 1 +4.6768 iter: 20 17:34:02 -6.47 -4.23 -507.834040 2 1 +4.6897 iter: 21 17:35:04 -6.66 -3.97 -507.834938 2 1 +4.6892 iter: 22 17:36:05 -6.73 -4.42 -507.834805 2 1 +4.6963 iter: 23 17:37:07 -6.75 -4.22 -507.834909 2 1 +4.6984 iter: 24 17:38:08 -6.99 -4.32 -507.834973 2 1 +4.7040 iter: 25 17:39:10 -7.13 -4.22 -507.835407 2 1 +4.7045 iter: 26 17:40:11 -7.26 -4.53 -507.835341 2 1 +4.7072 iter: 27 17:41:13 -6.88 -4.47 -507.836113 2 1 +4.7083 iter: 28 17:42:15 -7.19 -4.58 -507.835811 2 1 +4.7115 iter: 29 17:43:16 -7.45 -4.87 -507.835957 2 1 +4.7126 Converged after 29 iterations. Dipole moment: (-55.669530, -47.749315, -0.186943) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.698528) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000975) 1 O ( 0.000000, 0.000000, 0.025820) 2 O ( 0.000000, 0.000000, -0.011477) 3 O ( 0.000000, 0.000000, -0.011478) 4 O ( 0.000000, 0.000000, -0.011281) 5 O ( 0.000000, 0.000000, 0.003519) 6 O ( 0.000000, 0.000000, -0.001024) 7 O ( 0.000000, 0.000000, -0.001017) 8 O ( 0.000000, 0.000000, -0.003145) 9 O ( 0.000000, 0.000000, -0.007106) 10 O ( 0.000000, 0.000000, -0.000162) 11 O ( 0.000000, 0.000000, -0.000199) 12 O ( 0.000000, 0.000000, 0.037205) 13 O ( 0.000000, 0.000000, 0.015977) 14 O ( 0.000000, 0.000000, -0.002345) 15 O ( 0.000000, 0.000000, 0.024165) 16 O ( 0.000000, 0.000000, -0.012100) 17 O ( 0.000000, 0.000000, -0.012106) 18 O ( 0.000000, 0.000000, -0.001505) 19 O ( 0.000000, 0.000000, 0.000745) 20 O ( 0.000000, 0.000000, -0.001108) 21 O ( 0.000000, 0.000000, -0.001099) 22 O ( 0.000000, 0.000000, 0.070561) 23 O ( 0.000000, 0.000000, 0.049953) 24 O ( 0.000000, 0.000000, -0.002845) 25 O ( 0.000000, 0.000000, -0.002884) 26 O ( 0.000000, 0.000000, 0.115093) 27 O ( 0.000000, 0.000000, 0.056308) 28 O ( 0.000000, 0.000000, 0.056644) 29 O ( 0.000000, 0.000000, -0.002646) 30 O ( 0.000000, 0.000000, 0.024448) 31 O ( 0.000000, 0.000000, -0.011535) 32 O ( 0.000000, 0.000000, -0.011539) 33 O ( 0.000000, 0.000000, -0.002802) 34 O ( 0.000000, 0.000000, -0.000071) 35 O ( 0.000000, 0.000000, -0.001280) 36 O ( 0.000000, 0.000000, -0.001272) 37 O ( 0.000000, 0.000000, 0.000400) 38 O ( 0.000000, 0.000000, 0.050346) 39 O ( 0.000000, 0.000000, 0.000796) 40 O ( 0.000000, 0.000000, 0.000816) 41 O ( 0.000000, 0.000000, 0.016512) 42 O ( 0.000000, 0.000000, 0.016464) 43 O ( 0.000000, 0.000000, 0.141553) 44 O ( 0.000000, 0.000000, 0.141519) 45 O ( 0.000000, 0.000000, 0.142441) 46 Ru ( 0.000000, 0.000000, -0.154428) 47 Ru ( 0.000000, 0.000000, 0.579141) 48 Ru ( 0.000000, 0.000000, -0.088858) 49 Ru ( 0.000000, 0.000000, 0.049052) 50 Ru ( 0.000000, 0.000000, -0.022416) 51 Ru ( 0.000000, 0.000000, 0.002097) 52 Ru ( 0.000000, 0.000000, 0.003702) 53 Ru ( 0.000000, 0.000000, 0.315908) 54 Ru ( 0.000000, 0.000000, -0.188156) 55 Ru ( 0.000000, 0.000000, 0.585399) 56 Ru ( 0.000000, 0.000000, -0.073957) 57 Ru ( 0.000000, 0.000000, 0.046257) 58 Ru ( 0.000000, 0.000000, -0.075546) 59 Ru ( 0.000000, 0.000000, -0.095208) 60 Ru ( 0.000000, 0.000000, -0.186490) 61 Ru ( 0.000000, 0.000000, 0.584460) 62 Ru ( 0.000000, 0.000000, -0.077892) 63 Ru ( 0.000000, 0.000000, 0.033280) 64 Ru ( 0.000000, 0.000000, -0.016597) 65 Ru ( 0.000000, 0.000000, 0.007495) 66 Ru ( 0.000000, 0.000000, -0.016485) 67 O ( 0.000000, 0.000000, -0.002041) 68 Ni ( 0.000000, 0.000000, 0.693991) 69 Ni ( 0.000000, 0.000000, 0.747431) 70 O ( 0.000000, 0.000000, 0.016039) 71 Ni ( 0.000000, 0.000000, 0.704291) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +372.866447 Potential: -524.536977 External: +0.000000 XC: -378.595123 Entropy (-ST): -1.605998 Local: +23.232695 -------------------------- Free energy: -508.638956 Extrapolated: -507.835957 Dipole-layer corrected work functions: 5.647228, 6.214396 eV Spin contamination: 1.402199 electrons Fermi level: -5.93081 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.10217 0.28243 -5.86388 0.11289 0 335 -6.04130 0.25039 -5.85974 0.10981 0 336 -5.97019 0.19907 -5.80729 0.07509 0 337 -5.96425 0.19427 -5.79750 0.06955 1 334 -6.09098 0.27742 -5.86244 0.11181 1 335 -6.07972 0.27198 -5.84698 0.10063 1 336 -6.06409 0.26377 -5.79740 0.06949 1 337 -6.00312 0.22443 -5.71441 0.03434 No gap Forces in eV/Ang: 0 O 0.00014 -0.00855 -0.31312 1 O 0.00013 0.00416 0.44027 2 O -0.46781 -0.00149 -0.66693 3 O 0.46775 -0.00150 -0.66696 4 O 0.00023 0.01048 -0.04732 5 O 0.00239 0.13973 0.47034 6 O -0.00843 -0.00000 -0.07493 7 O 0.00834 -0.00005 -0.07449 8 O 0.00418 -0.17532 0.14780 9 O -0.00146 -0.02254 0.05980 10 O 0.04169 -0.01172 0.00883 11 O -0.04258 -0.01327 0.01128 12 O 0.01124 -0.09836 0.02830 13 O -0.00348 -0.06438 0.00320 14 O 0.00011 0.03013 -0.35292 15 O 0.00005 0.00676 0.40646 16 O -0.46498 -0.00138 -0.66732 17 O 0.46494 -0.00137 -0.66731 18 O 0.00039 0.04299 0.02270 19 O 0.00354 -0.11889 0.51653 20 O -0.05657 -0.00453 -0.03684 21 O 0.05651 -0.00441 -0.03628 22 O -0.00545 -0.37972 -0.34220 23 O -0.00196 0.03039 -0.01332 24 O -0.09421 0.00597 0.06650 25 O 0.08957 0.00841 0.07160 26 O -0.00491 -0.02327 -0.02713 27 O 0.49089 0.23787 0.08036 28 O -0.47832 0.22358 0.09948 29 O 0.00013 0.01864 -0.34745 30 O 0.00003 -0.01178 0.40088 31 O -0.47315 0.00337 -0.66811 32 O 0.47305 0.00339 -0.66811 33 O -0.00059 -0.04286 0.02178 34 O 0.00394 0.15408 0.52318 35 O -0.01948 -0.00937 -0.07157 36 O 0.01962 -0.00954 -0.07089 37 O 0.00726 0.10396 1.02155 38 O -0.01076 -0.00266 -0.00491 39 O 0.03066 -0.09983 -0.01049 40 O -0.03410 -0.10131 -0.00837 41 O 0.30030 -0.25715 0.35424 42 O -0.31629 -0.26550 0.34806 43 O 0.00004 -0.00081 1.52532 44 O -0.00003 0.00220 1.51440 45 O 0.00005 0.00459 1.51081 46 Ru 0.00010 -0.00525 1.64318 47 Ru 0.00000 0.02195 -2.46098 48 Ru -0.00014 -0.00418 0.21323 49 Ru -0.00081 0.01893 -0.28167 50 Ru -0.00118 -0.26266 -0.08157 51 Ru 0.00122 -0.00265 -0.02844 52 Ru 0.00401 -0.03650 0.05586 53 Ru 0.00326 0.16592 0.11826 54 Ru 0.00008 0.00166 1.64883 55 Ru 0.00007 0.00029 -2.44857 56 Ru -0.00018 -0.08661 0.26396 57 Ru -0.00131 -0.02679 -0.30746 58 Ru -0.00108 -0.10849 0.03924 59 Ru -0.00261 0.01212 0.01066 60 Ru 0.00011 0.00363 1.64953 61 Ru 0.00005 -0.02422 -2.46433 62 Ru -0.00025 0.06945 0.27041 63 Ru -0.00130 -0.06930 -0.26382 64 Ru -0.00073 -0.08343 -0.06298 65 Ru -0.00208 0.04065 -0.05449 66 Ru 0.00492 1.62656 -1.61349 67 O 0.00130 0.00184 -0.02363 68 Ni 0.00050 -0.00341 0.05024 69 Ni 0.00005 -0.05858 0.15159 70 O 0.00533 -0.05609 0.00077 71 Ni -0.00363 -0.32410 -0.45269 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197678 -0.003895 20.156944 ( 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 -0.002280 -0.011428 23.388032 ( 0.0000, 0.0000, 0.0000) 9 O 3.198268 -0.004144 22.754558 ( 0.0000, 0.0000, 0.0000) 10 O 1.241918 1.539677 21.423419 ( 0.0000, 0.0000, 0.0000) 11 O 5.154038 1.540029 21.422578 ( 0.0000, 0.0000, 0.0000) 12 O -0.003949 -0.007174 25.759024 ( 0.0000, 0.0000, 0.0000) 13 O 4.407787 1.585632 24.684076 ( 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 3.197687 3.090474 20.159589 ( 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 -0.001102 3.072204 23.353975 ( 0.0000, 0.0000, 0.0000) 23 O 3.198461 3.104332 22.581738 ( 0.0000, 0.0000, 0.0000) 24 O 1.242264 4.658258 21.404420 ( 0.0000, 0.0000, 0.0000) 25 O 5.154375 4.658045 21.402345 ( 0.0000, 0.0000, 0.0000) 26 O -0.001522 3.051649 25.868496 ( 0.0000, 0.0000, 0.0000) 27 O 4.396609 4.663466 24.831863 ( 0.0000, 0.0000, 0.0000) 28 O 1.992357 4.665781 24.826492 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197851 6.224149 20.160436 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002508 6.238280 23.406360 ( 0.0000, 0.0000, 0.0000) 38 O 3.199382 6.214373 22.586118 ( 0.0000, 0.0000, 0.0000) 39 O 1.241192 7.778509 21.424128 ( 0.0000, 0.0000, 0.0000) 40 O 5.154780 7.778562 21.422594 ( 0.0000, 0.0000, 0.0000) 41 O 4.415155 7.725744 24.719605 ( 0.0000, 0.0000, 0.0000) 42 O 1.975275 7.725280 24.712388 ( 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 0.000209 -0.015788 21.440309 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197974 1.515717 21.458441 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193588 -0.004628 24.919071 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003439 1.630416 24.738879 ( 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 0.000490 3.103995 21.446226 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198424 4.658822 21.407346 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000320 6.211310 21.442329 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.198115 7.800410 21.459032 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002772 7.757437 24.682871 ( 0.0000, 0.0000, 0.0000) 67 O 3.183316 0.025736 26.612342 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195663 6.142800 24.545627 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.194322 3.170725 24.537618 ( 0.0000, 0.0000, 2.8000) 70 O 1.979773 1.584679 24.678156 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002622 4.651353 24.636611 ( 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 17:45:30 -2.04 +inf -508.215255 3 1 +4.6284 iter: 2 17:46:32 -2.24 -2.52 -520.910583 4 1 +3.3260 iter: 3 17:47:34 -2.39 -1.54 -508.145892 3 1 +3.8086 iter: 4 17:48:36 -2.96 -2.40 -507.978279 3 1 +4.4483 iter: 5 17:49:37 -3.57 -2.91 -507.972833 3 1 +4.6189 iter: 6 17:50:39 -4.01 -3.10 -507.963890 2 1 +4.7187 iter: 7 17:51:40 -4.37 -3.34 -507.964270 3 1 +4.7472 iter: 8 17:52:41 -4.73 -3.42 -507.960967 3 1 +4.7771 iter: 9 17:53:43 -4.72 -3.47 -507.966914 2 1 +4.7682 iter: 10 17:54:45 -4.89 -3.37 -507.962887 2 1 +4.7857 iter: 11 17:55:46 -5.09 -3.66 -507.963676 3 1 +4.7774 iter: 12 17:56:47 -5.13 -3.52 -507.961278 3 1 +4.8271 iter: 13 17:57:49 -5.36 -3.63 -507.965045 2 1 +4.8063 iter: 14 17:58:50 -5.81 -3.66 -507.962086 2 1 +4.8195 iter: 15 17:59:52 -6.29 -4.06 -507.963196 2 1 +4.8218 iter: 16 18:00:54 -6.51 -4.00 -507.963105 2 1 +4.8289 iter: 17 18:01:55 -6.60 -4.13 -507.963151 2 1 +4.8324 iter: 18 18:02:57 -6.46 -4.13 -507.962948 2 1 +4.8490 iter: 19 18:03:58 -6.62 -4.10 -507.964115 2 1 +4.8443 iter: 20 18:05:00 -6.67 -4.12 -507.963308 2 1 +4.8551 iter: 21 18:06:02 -6.68 -4.30 -507.963746 2 1 +4.8620 iter: 22 18:07:03 -6.61 -4.43 -507.963930 2 1 +4.8730 iter: 23 18:08:04 -6.61 -4.35 -507.964068 2 1 +4.8799 iter: 24 18:09:06 -6.84 -4.37 -507.964243 2 1 +4.8870 iter: 25 18:10:07 -6.66 -4.30 -507.966245 2 1 +4.8685 iter: 26 18:11:09 -6.46 -3.85 -507.964521 2 1 +4.8849 iter: 27 18:12:10 -6.70 -4.66 -507.964816 2 1 +4.8941 iter: 28 18:13:12 -6.87 -4.64 -507.965145 2 1 +4.8995 iter: 29 18:14:13 -7.12 -4.77 -507.965351 2 1 +4.9023 iter: 30 18:15:15 -7.38 -4.90 -507.965499 2 1 +4.9049 iter: 31 18:16:16 -7.64 -4.90 -507.965448 2 1 +4.9074 Converged after 31 iterations. Dipole moment: (-55.673400, -46.902550, -0.186609) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.885384) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001334) 1 O ( 0.000000, 0.000000, 0.025954) 2 O ( 0.000000, 0.000000, -0.011905) 3 O ( 0.000000, 0.000000, -0.011906) 4 O ( 0.000000, 0.000000, -0.011549) 5 O ( 0.000000, 0.000000, 0.003986) 6 O ( 0.000000, 0.000000, -0.001024) 7 O ( 0.000000, 0.000000, -0.001018) 8 O ( 0.000000, 0.000000, -0.005015) 9 O ( 0.000000, 0.000000, -0.008118) 10 O ( 0.000000, 0.000000, -0.000099) 11 O ( 0.000000, 0.000000, -0.000128) 12 O ( 0.000000, 0.000000, 0.045220) 13 O ( 0.000000, 0.000000, 0.017064) 14 O ( 0.000000, 0.000000, -0.002479) 15 O ( 0.000000, 0.000000, 0.024140) 16 O ( 0.000000, 0.000000, -0.012301) 17 O ( 0.000000, 0.000000, -0.012307) 18 O ( 0.000000, 0.000000, -0.001391) 19 O ( 0.000000, 0.000000, 0.000574) 20 O ( 0.000000, 0.000000, -0.001098) 21 O ( 0.000000, 0.000000, -0.001089) 22 O ( 0.000000, 0.000000, 0.076324) 23 O ( 0.000000, 0.000000, 0.050399) 24 O ( 0.000000, 0.000000, -0.002631) 25 O ( 0.000000, 0.000000, -0.002660) 26 O ( 0.000000, 0.000000, 0.135191) 27 O ( 0.000000, 0.000000, 0.058138) 28 O ( 0.000000, 0.000000, 0.058418) 29 O ( 0.000000, 0.000000, -0.002752) 30 O ( 0.000000, 0.000000, 0.024455) 31 O ( 0.000000, 0.000000, -0.012003) 32 O ( 0.000000, 0.000000, -0.012008) 33 O ( 0.000000, 0.000000, -0.002908) 34 O ( 0.000000, 0.000000, -0.000120) 35 O ( 0.000000, 0.000000, -0.001268) 36 O ( 0.000000, 0.000000, -0.001261) 37 O ( 0.000000, 0.000000, 0.003676) 38 O ( 0.000000, 0.000000, 0.050856) 39 O ( 0.000000, 0.000000, 0.000779) 40 O ( 0.000000, 0.000000, 0.000798) 41 O ( 0.000000, 0.000000, 0.016458) 42 O ( 0.000000, 0.000000, 0.016449) 43 O ( 0.000000, 0.000000, 0.142240) 44 O ( 0.000000, 0.000000, 0.141733) 45 O ( 0.000000, 0.000000, 0.142996) 46 Ru ( 0.000000, 0.000000, -0.164807) 47 Ru ( 0.000000, 0.000000, 0.582159) 48 Ru ( 0.000000, 0.000000, -0.089039) 49 Ru ( 0.000000, 0.000000, 0.050970) 50 Ru ( 0.000000, 0.000000, -0.022281) 51 Ru ( 0.000000, 0.000000, 0.004198) 52 Ru ( 0.000000, 0.000000, 0.008346) 53 Ru ( 0.000000, 0.000000, 0.402960) 54 Ru ( 0.000000, 0.000000, -0.190407) 55 Ru ( 0.000000, 0.000000, 0.585395) 56 Ru ( 0.000000, 0.000000, -0.074533) 57 Ru ( 0.000000, 0.000000, 0.046676) 58 Ru ( 0.000000, 0.000000, -0.085185) 59 Ru ( 0.000000, 0.000000, -0.096420) 60 Ru ( 0.000000, 0.000000, -0.189155) 61 Ru ( 0.000000, 0.000000, 0.588438) 62 Ru ( 0.000000, 0.000000, -0.076944) 63 Ru ( 0.000000, 0.000000, 0.031486) 64 Ru ( 0.000000, 0.000000, -0.004441) 65 Ru ( 0.000000, 0.000000, 0.001497) 66 Ru ( 0.000000, 0.000000, -0.035761) 67 O ( 0.000000, 0.000000, 0.001020) 68 Ni ( 0.000000, 0.000000, 0.710037) 69 Ni ( 0.000000, 0.000000, 0.767256) 70 O ( 0.000000, 0.000000, 0.017174) 71 Ni ( 0.000000, 0.000000, 0.721178) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +375.365827 Potential: -526.614682 External: +0.000000 XC: -379.137659 Entropy (-ST): -1.601542 Local: +23.221837 -------------------------- Free energy: -508.766219 Extrapolated: -507.965448 Dipole-layer corrected work functions: 5.647508, 6.213662 eV Spin contamination: 1.438406 electrons Fermi level: -5.93059 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.10463 0.28358 -5.85699 0.10796 0 335 -6.03364 0.24568 -5.85040 0.10321 0 336 -5.97330 0.20173 -5.80690 0.07500 0 337 -5.96178 0.19245 -5.79612 0.06891 1 334 -6.09481 0.27928 -5.84910 0.10229 1 335 -6.07966 0.27206 -5.83859 0.09499 1 336 -6.06314 0.26337 -5.79641 0.06907 1 337 -6.00450 0.22560 -5.70763 0.03238 No gap Forces in eV/Ang: 0 O 0.00015 -0.01308 -0.31514 1 O 0.00013 0.00442 0.44118 2 O -0.46744 -0.00178 -0.66728 3 O 0.46738 -0.00179 -0.66731 4 O 0.00021 0.00844 -0.03855 5 O 0.00230 0.11154 0.47104 6 O -0.00742 0.00052 -0.07495 7 O 0.00735 0.00050 -0.07454 8 O 0.00471 -0.11172 0.06370 9 O -0.00112 -0.04415 0.07476 10 O 0.01558 -0.05579 0.00422 11 O -0.01670 -0.05744 0.00694 12 O 0.01001 0.12462 0.01990 13 O -0.01224 -0.06108 0.00530 14 O 0.00010 0.02955 -0.35234 15 O 0.00005 0.00683 0.40721 16 O -0.46520 -0.00151 -0.66754 17 O 0.46516 -0.00150 -0.66753 18 O 0.00043 0.03792 0.01900 19 O 0.00343 -0.11390 0.52320 20 O -0.05646 -0.00397 -0.03731 21 O 0.05641 -0.00386 -0.03675 22 O -0.00688 -0.27873 -0.28279 23 O -0.00178 0.02570 0.00766 24 O -0.07679 0.00943 0.07591 25 O 0.07092 0.01191 0.08284 26 O -0.00479 -0.00198 0.00509 27 O 0.36964 0.18003 0.06098 28 O -0.35683 0.15893 0.08176 29 O 0.00012 0.02097 -0.35015 30 O 0.00003 -0.01272 0.40046 31 O -0.47387 0.00363 -0.66846 32 O 0.47377 0.00364 -0.66846 33 O -0.00058 -0.03815 0.01066 34 O 0.00378 0.16203 0.50881 35 O -0.01959 -0.00996 -0.07099 36 O 0.01973 -0.01011 -0.07032 37 O -0.00719 0.11805 0.65585 38 O -0.00932 0.00439 -0.00179 39 O 0.02069 -0.12294 0.00427 40 O -0.02369 -0.12394 0.00623 41 O 0.23488 -0.15188 0.28640 42 O -0.23892 -0.15156 0.27974 43 O 0.00005 -0.00133 1.52394 44 O -0.00003 0.00210 1.51422 45 O 0.00004 0.00505 1.51017 46 Ru 0.00010 -0.00477 1.64258 47 Ru 0.00000 0.02213 -2.46222 48 Ru -0.00017 -0.00213 0.20448 49 Ru -0.00080 0.03202 -0.28301 50 Ru -0.00094 -0.10248 -0.17300 51 Ru 0.00038 0.01065 -0.02292 52 Ru 0.00202 -0.01138 0.06414 53 Ru 0.00262 0.15006 0.12912 54 Ru 0.00008 0.00204 1.64726 55 Ru 0.00007 0.00034 -2.44795 56 Ru -0.00017 -0.08622 0.26261 57 Ru -0.00127 -0.03850 -0.30343 58 Ru -0.00116 -0.12899 -0.03566 59 Ru -0.00241 0.00882 0.02137 60 Ru 0.00011 0.00317 1.65105 61 Ru 0.00005 -0.02396 -2.46638 62 Ru -0.00021 0.06764 0.27003 63 Ru -0.00129 -0.06553 -0.25603 64 Ru -0.00092 -0.09921 0.01564 65 Ru -0.00222 0.02357 -0.03883 66 Ru -0.00011 1.11027 -1.22525 67 O 0.00105 -0.00361 0.00312 68 Ni -0.00034 -0.06749 0.04266 69 Ni 0.00104 0.01096 0.13773 70 O 0.01317 -0.05289 0.00107 71 Ni -0.00276 -0.29331 -0.36975 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197683 -0.003697 20.156047 ( 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 -0.002182 -0.014141 23.389766 ( 0.0000, 0.0000, 0.0000) 9 O 3.198241 -0.005012 22.756105 ( 0.0000, 0.0000, 0.0000) 10 O 1.242449 1.538714 21.423523 ( 0.0000, 0.0000, 0.0000) 11 O 5.153483 1.539028 21.422742 ( 0.0000, 0.0000, 0.0000) 12 O -0.003718 -0.005601 25.759542 ( 0.0000, 0.0000, 0.0000) 13 O 4.407535 1.584262 24.684196 ( 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 3.197696 3.091349 20.160037 ( 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 -0.001253 3.065518 23.347350 ( 0.0000, 0.0000, 0.0000) 23 O 3.198421 3.104938 22.581799 ( 0.0000, 0.0000, 0.0000) 24 O 1.240482 4.658430 21.406054 ( 0.0000, 0.0000, 0.0000) 25 O 5.156034 4.658272 21.404125 ( 0.0000, 0.0000, 0.0000) 26 O -0.001629 3.051524 25.868471 ( 0.0000, 0.0000, 0.0000) 27 O 4.405479 4.667719 24.833340 ( 0.0000, 0.0000, 0.0000) 28 O 1.983756 4.669628 24.828416 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197838 6.223270 20.160736 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002628 6.240834 23.423008 ( 0.0000, 0.0000, 0.0000) 38 O 3.199167 6.214421 22.586078 ( 0.0000, 0.0000, 0.0000) 39 O 1.241683 7.775927 21.424131 ( 0.0000, 0.0000, 0.0000) 40 O 5.154220 7.775956 21.422641 ( 0.0000, 0.0000, 0.0000) 41 O 4.420706 7.721771 24.726318 ( 0.0000, 0.0000, 0.0000) 42 O 1.969592 7.721267 24.718990 ( 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 0.000187 -0.019125 21.437028 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197987 1.515834 21.457924 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193649 -0.004969 24.920060 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003379 1.633757 24.741658 ( 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 0.000465 3.101282 21.445838 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198369 4.659036 21.407752 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000301 6.209263 21.442162 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.198066 7.801062 21.458101 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002760 7.784739 24.653638 ( 0.0000, 0.0000, 0.0000) 67 O 3.183346 0.025683 26.612654 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195661 6.141705 24.546595 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.194341 3.170556 24.540756 ( 0.0000, 0.0000, 2.8000) 70 O 1.980050 1.583491 24.678190 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002687 4.644682 24.627958 ( 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 18:18:30 -2.01 +inf -508.465793 3 1 +4.5606 iter: 2 18:19:32 -1.95 -2.38 -539.281769 37 1 +0.9545 iter: 3 18:20:34 -2.11 -1.39 -508.116636 4 1 +3.5633 iter: 4 18:21:36 -2.75 -2.43 -508.059251 3 1 +4.4836 iter: 5 18:22:37 -3.39 -2.86 -508.047679 3 1 +4.7995 iter: 6 18:23:39 -3.81 -3.22 -508.052439 2 1 +4.9078 iter: 7 18:24:40 -4.17 -3.33 -508.054764 3 1 +4.9274 iter: 8 18:25:41 -4.56 -3.33 -508.049137 3 1 +4.9988 iter: 9 18:26:43 -4.67 -3.23 -508.055512 2 1 +4.9709 iter: 10 18:27:45 -4.78 -3.32 -508.055552 3 1 +5.0059 iter: 11 18:28:46 -5.07 -3.39 -508.053461 3 1 +4.9853 iter: 12 18:29:48 -5.27 -3.48 -508.051682 2 1 +5.0065 iter: 13 18:30:49 -5.22 -3.71 -508.055078 2 1 +5.0053 iter: 14 18:31:51 -5.35 -3.52 -508.050579 2 1 +5.0447 iter: 15 18:32:53 -5.71 -3.82 -508.052812 2 1 +5.0412 iter: 16 18:33:54 -6.03 -3.87 -508.053315 2 1 +5.0521 iter: 17 18:34:56 -6.32 -3.95 -508.053335 2 1 +5.0463 iter: 18 18:35:57 -6.28 -3.86 -508.052553 2 1 +5.0664 iter: 19 18:36:58 -6.51 -4.16 -508.053411 2 1 +5.0711 iter: 20 18:38:00 -6.43 -4.22 -508.053191 2 1 +5.0867 iter: 21 18:39:02 -6.44 -4.12 -508.053770 2 1 +5.0914 iter: 22 18:40:03 -6.41 -4.36 -508.054219 2 1 +5.1051 iter: 23 18:41:04 -6.41 -4.26 -508.054546 2 1 +5.1085 iter: 24 18:42:05 -6.66 -4.45 -508.054518 2 1 +5.1177 iter: 25 18:43:07 -7.04 -4.26 -508.054979 2 1 +5.1179 iter: 26 18:44:08 -7.46 -4.53 -508.054959 2 1 +5.1196 Converged after 26 iterations. Dipole moment: (-55.658656, -46.430303, -0.187659) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.086029) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001632) 1 O ( 0.000000, 0.000000, 0.026058) 2 O ( 0.000000, 0.000000, -0.011996) 3 O ( 0.000000, 0.000000, -0.011997) 4 O ( 0.000000, 0.000000, -0.011753) 5 O ( 0.000000, 0.000000, 0.004326) 6 O ( 0.000000, 0.000000, -0.001009) 7 O ( 0.000000, 0.000000, -0.001004) 8 O ( 0.000000, 0.000000, -0.006937) 9 O ( 0.000000, 0.000000, -0.008853) 10 O ( 0.000000, 0.000000, -0.000046) 11 O ( 0.000000, 0.000000, -0.000066) 12 O ( 0.000000, 0.000000, 0.055064) 13 O ( 0.000000, 0.000000, 0.018271) 14 O ( 0.000000, 0.000000, -0.002558) 15 O ( 0.000000, 0.000000, 0.024132) 16 O ( 0.000000, 0.000000, -0.012269) 17 O ( 0.000000, 0.000000, -0.012274) 18 O ( 0.000000, 0.000000, -0.001405) 19 O ( 0.000000, 0.000000, 0.000265) 20 O ( 0.000000, 0.000000, -0.001085) 21 O ( 0.000000, 0.000000, -0.001077) 22 O ( 0.000000, 0.000000, 0.082488) 23 O ( 0.000000, 0.000000, 0.050631) 24 O ( 0.000000, 0.000000, -0.002361) 25 O ( 0.000000, 0.000000, -0.002380) 26 O ( 0.000000, 0.000000, 0.154765) 27 O ( 0.000000, 0.000000, 0.060310) 28 O ( 0.000000, 0.000000, 0.060539) 29 O ( 0.000000, 0.000000, -0.002835) 30 O ( 0.000000, 0.000000, 0.024471) 31 O ( 0.000000, 0.000000, -0.012134) 32 O ( 0.000000, 0.000000, -0.012139) 33 O ( 0.000000, 0.000000, -0.003094) 34 O ( 0.000000, 0.000000, -0.000154) 35 O ( 0.000000, 0.000000, -0.001239) 36 O ( 0.000000, 0.000000, -0.001234) 37 O ( 0.000000, 0.000000, 0.007041) 38 O ( 0.000000, 0.000000, 0.050838) 39 O ( 0.000000, 0.000000, 0.000852) 40 O ( 0.000000, 0.000000, 0.000867) 41 O ( 0.000000, 0.000000, 0.016474) 42 O ( 0.000000, 0.000000, 0.016493) 43 O ( 0.000000, 0.000000, 0.141923) 44 O ( 0.000000, 0.000000, 0.141020) 45 O ( 0.000000, 0.000000, 0.142584) 46 Ru ( 0.000000, 0.000000, -0.168549) 47 Ru ( 0.000000, 0.000000, 0.581035) 48 Ru ( 0.000000, 0.000000, -0.088348) 49 Ru ( 0.000000, 0.000000, 0.052014) 50 Ru ( 0.000000, 0.000000, -0.021117) 51 Ru ( 0.000000, 0.000000, 0.005943) 52 Ru ( 0.000000, 0.000000, 0.010709) 53 Ru ( 0.000000, 0.000000, 0.494460) 54 Ru ( 0.000000, 0.000000, -0.189951) 55 Ru ( 0.000000, 0.000000, 0.581966) 56 Ru ( 0.000000, 0.000000, -0.074652) 57 Ru ( 0.000000, 0.000000, 0.047243) 58 Ru ( 0.000000, 0.000000, -0.095147) 59 Ru ( 0.000000, 0.000000, -0.098313) 60 Ru ( 0.000000, 0.000000, -0.188852) 61 Ru ( 0.000000, 0.000000, 0.588235) 62 Ru ( 0.000000, 0.000000, -0.075894) 63 Ru ( 0.000000, 0.000000, 0.028620) 64 Ru ( 0.000000, 0.000000, 0.007938) 65 Ru ( 0.000000, 0.000000, -0.004937) 66 Ru ( 0.000000, 0.000000, -0.048660) 67 O ( 0.000000, 0.000000, 0.003090) 68 Ni ( 0.000000, 0.000000, 0.723702) 69 Ni ( 0.000000, 0.000000, 0.784418) 70 O ( 0.000000, 0.000000, 0.018430) 71 Ni ( 0.000000, 0.000000, 0.741772) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +377.919108 Potential: -528.719104 External: +0.000000 XC: -379.671892 Entropy (-ST): -1.596241 Local: +23.215049 -------------------------- Free energy: -508.853080 Extrapolated: -508.054959 Dipole-layer corrected work functions: 5.648268, 6.217608 eV Spin contamination: 1.460491 electrons Fermi level: -5.93294 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11059 0.28509 -5.85679 0.10610 0 335 -6.03010 0.24181 -5.83505 0.09104 0 336 -5.97912 0.20449 -5.80925 0.07499 0 337 -5.96373 0.19212 -5.79710 0.06817 1 334 -6.10223 0.28154 -5.84955 0.10094 1 335 -6.08250 0.27231 -5.81716 0.07969 1 336 -6.06355 0.26229 -5.79844 0.06890 1 337 -6.00776 0.22626 -5.70530 0.03103 No gap Forces in eV/Ang: 0 O 0.00015 -0.01841 -0.31812 1 O 0.00014 0.00464 0.44229 2 O -0.46667 -0.00191 -0.66855 3 O 0.46661 -0.00192 -0.66857 4 O 0.00015 0.00511 -0.02608 5 O 0.00218 0.08664 0.45628 6 O -0.00642 0.00084 -0.07404 7 O 0.00636 0.00085 -0.07365 8 O 0.00288 0.04667 -0.09399 9 O -0.00027 -0.06061 0.07770 10 O 0.00749 -0.08313 -0.00955 11 O -0.00886 -0.08497 -0.00655 12 O 0.00686 0.30326 -0.00636 13 O -0.01922 -0.05271 0.01150 14 O 0.00010 0.02880 -0.35261 15 O 0.00004 0.00705 0.40923 16 O -0.46499 -0.00180 -0.66857 17 O 0.46495 -0.00179 -0.66856 18 O 0.00041 0.03212 0.01795 19 O 0.00330 -0.11025 0.52527 20 O -0.05631 -0.00320 -0.03755 21 O 0.05626 -0.00311 -0.03697 22 O -0.00982 -0.17433 -0.20035 23 O -0.00170 0.01885 0.02476 24 O -0.05019 0.00154 0.07491 25 O 0.04442 0.00300 0.08329 26 O -0.00474 0.02868 0.04645 27 O 0.25518 0.12246 0.05285 28 O -0.24713 0.12600 0.07765 29 O 0.00012 0.02303 -0.35279 30 O 0.00003 -0.01359 0.40085 31 O -0.47434 0.00389 -0.66970 32 O 0.47425 0.00391 -0.66970 33 O -0.00062 -0.03161 0.00233 34 O 0.00369 0.16117 0.49868 35 O -0.01976 -0.01060 -0.06966 36 O 0.01990 -0.01073 -0.06899 37 O -0.01870 0.10195 0.32693 38 O -0.00779 0.00973 0.00552 39 O 0.00520 -0.13408 0.00881 40 O -0.00818 -0.13416 0.01026 41 O 0.18243 -0.06096 0.22936 42 O -0.19482 -0.05127 0.22492 43 O 0.00005 -0.00184 1.52162 44 O -0.00003 0.00209 1.51286 45 O 0.00004 0.00537 1.50835 46 Ru 0.00010 -0.00424 1.64236 47 Ru 0.00000 0.02216 -2.46432 48 Ru -0.00020 -0.00029 0.19425 49 Ru -0.00078 0.04603 -0.29143 50 Ru -0.00081 -0.01065 -0.21897 51 Ru -0.00034 0.01441 -0.01039 52 Ru 0.00077 0.02563 0.08937 53 Ru 0.00197 0.11476 0.12867 54 Ru 0.00007 0.00218 1.64557 55 Ru 0.00007 0.00060 -2.44858 56 Ru -0.00018 -0.08558 0.25999 57 Ru -0.00122 -0.04482 -0.29911 58 Ru -0.00158 -0.12451 -0.10175 59 Ru -0.00220 0.00501 0.02831 60 Ru 0.00011 0.00293 1.65257 61 Ru 0.00004 -0.02379 -2.46946 62 Ru -0.00017 0.06566 0.26901 63 Ru -0.00129 -0.06523 -0.24956 64 Ru -0.00167 -0.08700 0.06638 65 Ru -0.00214 0.00914 -0.02232 66 Ru -0.00052 0.52150 -0.70983 67 O -0.00018 -0.01112 0.01996 68 Ni -0.00070 -0.09562 0.03077 69 Ni 0.00220 0.06313 0.12397 70 O 0.01917 -0.04539 0.00500 71 Ni -0.00208 -0.23931 -0.27384 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197688 -0.003486 20.155032 ( 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 -0.002083 -0.014354 23.388549 ( 0.0000, 0.0000, 0.0000) 9 O 3.198223 -0.006680 22.758444 ( 0.0000, 0.0000, 0.0000) 10 O 1.243028 1.536643 21.423348 ( 0.0000, 0.0000, 0.0000) 11 O 5.152864 1.536898 21.422661 ( 0.0000, 0.0000, 0.0000) 12 O -0.003455 0.001009 25.759682 ( 0.0000, 0.0000, 0.0000) 13 O 4.406994 1.582456 24.684519 ( 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 3.197710 3.092494 20.160668 ( 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 -0.001545 3.058234 23.339613 ( 0.0000, 0.0000, 0.0000) 23 O 3.198363 3.105662 22.582301 ( 0.0000, 0.0000, 0.0000) 24 O 1.238508 4.658496 21.408427 ( 0.0000, 0.0000, 0.0000) 25 O 5.157831 4.658394 21.406747 ( 0.0000, 0.0000, 0.0000) 26 O -0.001785 3.052075 25.869425 ( 0.0000, 0.0000, 0.0000) 27 O 4.415718 4.672560 24.835304 ( 0.0000, 0.0000, 0.0000) 28 O 1.973799 4.674452 24.831129 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197818 6.222139 20.160975 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003085 6.244203 23.439488 ( 0.0000, 0.0000, 0.0000) 38 O 3.198890 6.214620 22.586194 ( 0.0000, 0.0000, 0.0000) 39 O 1.242031 7.771876 21.424247 ( 0.0000, 0.0000, 0.0000) 40 O 5.153771 7.771891 21.422810 ( 0.0000, 0.0000, 0.0000) 41 O 4.427567 7.718138 24.734773 ( 0.0000, 0.0000, 0.0000) 42 O 1.962350 7.717802 24.727337 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000157 -0.021792 21.431107 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197989 1.516094 21.457467 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193707 -0.004582 24.922067 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003305 1.637804 24.745720 ( 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 0.000417 3.097408 21.443682 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198294 4.659260 21.408514 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000255 6.206552 21.443139 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197997 7.801674 21.457134 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002757 7.810619 24.623139 ( 0.0000, 0.0000, 0.0000) 67 O 3.183361 0.025426 26.613556 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195648 6.139414 24.547729 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.194398 3.171564 24.545019 ( 0.0000, 0.0000, 2.8000) 70 O 1.980602 1.581931 24.678334 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002766 4.636199 24.617585 ( 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 18:46:24 -1.96 +inf -508.920424 3 1 +4.3216 iter: 2 18:47:26 -1.62 -2.21 -574.173818 35 1 +0.3224 iter: 3 18:48:27 -1.84 -1.29 -508.078461 36 1 +3.8255 iter: 4 18:49:29 -2.45 -2.46 -508.094816 3 1 +4.7914 iter: 5 18:50:30 -3.11 -2.86 -508.101706 3 1 +5.0421 iter: 6 18:51:31 -3.60 -3.24 -508.104730 2 1 +5.1419 iter: 7 18:52:33 -3.97 -3.29 -508.108927 3 1 +5.1385 iter: 8 18:53:34 -4.38 -3.25 -508.116527 2 1 +5.2977 iter: 9 18:54:35 -4.39 -2.90 -508.114419 2 1 +5.1966 iter: 10 18:55:37 -4.81 -3.21 -508.106321 3 1 +5.2150 iter: 11 18:56:38 -4.84 -3.56 -508.106861 2 1 +5.2442 iter: 12 18:57:40 -4.90 -3.75 -508.107154 2 1 +5.2713 iter: 13 18:58:41 -5.36 -3.87 -508.107694 2 1 +5.2698 iter: 14 18:59:43 -5.65 -3.81 -508.107866 2 1 +5.2885 iter: 15 19:00:44 -6.05 -3.97 -508.110824 2 1 +5.2685 iter: 16 19:01:46 -6.19 -3.64 -508.108186 2 1 +5.2864 iter: 17 19:02:47 -6.44 -4.11 -508.108678 2 1 +5.2991 iter: 18 19:03:48 -6.28 -4.12 -508.109844 2 1 +5.3091 iter: 19 19:04:50 -6.21 -4.23 -508.109932 2 1 +5.3217 iter: 20 19:05:52 -6.39 -4.30 -508.110434 2 1 +5.3350 iter: 21 19:06:53 -6.52 -4.22 -508.111120 2 1 +5.3362 iter: 22 19:07:54 -6.64 -4.46 -508.110940 2 1 +5.3486 iter: 23 19:08:56 -6.69 -4.26 -508.111401 2 1 +5.3559 iter: 24 19:09:57 -6.82 -4.31 -508.111805 2 1 +5.3581 iter: 25 19:10:59 -7.11 -4.51 -508.111942 2 1 +5.3620 iter: 26 19:12:00 -7.22 -4.48 -508.112208 2 1 +5.3664 iter: 27 19:13:01 -6.90 -4.45 -508.113077 2 1 +5.3692 iter: 28 19:14:03 -7.02 -4.51 -508.112759 2 1 +5.3736 iter: 29 19:15:04 -7.15 -4.61 -508.113108 2 1 +5.3785 iter: 30 19:16:06 -7.12 -4.68 -508.113492 2 1 +5.3818 iter: 31 19:17:07 -7.19 -4.81 -508.113695 2 1 +5.3860 iter: 32 19:18:09 -7.06 -4.82 -508.114155 2 1 +5.3925 iter: 33 19:19:10 -6.65 -4.84 -508.114884 2 1 +5.4018 iter: 34 19:20:12 -6.83 -4.74 -508.114564 2 1 +5.4033 iter: 35 19:21:13 -6.68 -4.67 -508.115273 2 1 +5.4133 iter: 36 19:22:15 -6.65 -4.89 -508.115696 2 1 +5.4157 iter: 37 19:23:16 -6.91 -4.86 -508.115804 2 1 +5.4192 iter: 38 19:24:18 -7.23 -4.97 -508.115927 2 1 +5.4213 iter: 39 19:25:19 -6.88 -5.00 -508.115370 2 1 +5.4131 iter: 40 19:26:21 -6.86 -4.91 -508.115881 2 1 +5.4202 iter: 41 19:27:22 -6.68 -5.02 -508.116315 2 1 +5.4309 iter: 42 19:28:24 -6.84 -4.84 -508.116099 2 1 +5.4240 iter: 43 19:29:26 -6.51 -5.03 -508.116839 2 1 +5.4367 iter: 44 19:30:27 -6.62 -5.35 -508.117102 2 1 +5.4401 iter: 45 19:31:29 -6.83 -5.23 -508.117256 2 1 +5.4429 iter: 46 19:32:30 -7.38 -5.24 -508.117248 1 1 +5.4428 iter: 47 19:33:32 -7.82 -5.18 -508.117213 1 1 +5.4408 Converged after 47 iterations. Dipole moment: (-55.617469, -46.588864, -0.189169) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.442215) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002427) 1 O ( 0.000000, 0.000000, 0.026183) 2 O ( 0.000000, 0.000000, -0.012559) 3 O ( 0.000000, 0.000000, -0.012559) 4 O ( 0.000000, 0.000000, -0.012406) 5 O ( 0.000000, 0.000000, 0.005045) 6 O ( 0.000000, 0.000000, -0.001022) 7 O ( 0.000000, 0.000000, -0.001019) 8 O ( 0.000000, 0.000000, -0.011129) 9 O ( 0.000000, 0.000000, -0.010675) 10 O ( 0.000000, 0.000000, -0.000087) 11 O ( 0.000000, 0.000000, -0.000097) 12 O ( 0.000000, 0.000000, 0.074298) 13 O ( 0.000000, 0.000000, 0.021334) 14 O ( 0.000000, 0.000000, -0.002768) 15 O ( 0.000000, 0.000000, 0.024054) 16 O ( 0.000000, 0.000000, -0.012666) 17 O ( 0.000000, 0.000000, -0.012671) 18 O ( 0.000000, 0.000000, -0.001512) 19 O ( 0.000000, 0.000000, -0.000524) 20 O ( 0.000000, 0.000000, -0.001102) 21 O ( 0.000000, 0.000000, -0.001095) 22 O ( 0.000000, 0.000000, 0.092879) 23 O ( 0.000000, 0.000000, 0.051767) 24 O ( 0.000000, 0.000000, -0.001552) 25 O ( 0.000000, 0.000000, -0.001558) 26 O ( 0.000000, 0.000000, 0.196609) 27 O ( 0.000000, 0.000000, 0.063872) 28 O ( 0.000000, 0.000000, 0.063970) 29 O ( 0.000000, 0.000000, -0.003260) 30 O ( 0.000000, 0.000000, 0.024438) 31 O ( 0.000000, 0.000000, -0.012816) 32 O ( 0.000000, 0.000000, -0.012821) 33 O ( 0.000000, 0.000000, -0.003522) 34 O ( 0.000000, 0.000000, -0.000048) 35 O ( 0.000000, 0.000000, -0.001228) 36 O ( 0.000000, 0.000000, -0.001226) 37 O ( 0.000000, 0.000000, 0.010204) 38 O ( 0.000000, 0.000000, 0.050873) 39 O ( 0.000000, 0.000000, 0.001314) 40 O ( 0.000000, 0.000000, 0.001325) 41 O ( 0.000000, 0.000000, 0.015967) 42 O ( 0.000000, 0.000000, 0.015993) 43 O ( 0.000000, 0.000000, 0.144013) 44 O ( 0.000000, 0.000000, 0.142467) 45 O ( 0.000000, 0.000000, 0.144570) 46 Ru ( 0.000000, 0.000000, -0.180151) 47 Ru ( 0.000000, 0.000000, 0.589005) 48 Ru ( 0.000000, 0.000000, -0.088511) 49 Ru ( 0.000000, 0.000000, 0.055938) 50 Ru ( 0.000000, 0.000000, -0.018626) 51 Ru ( 0.000000, 0.000000, 0.009850) 52 Ru ( 0.000000, 0.000000, 0.012711) 53 Ru ( 0.000000, 0.000000, 0.702362) 54 Ru ( 0.000000, 0.000000, -0.195480) 55 Ru ( 0.000000, 0.000000, 0.585711) 56 Ru ( 0.000000, 0.000000, -0.076362) 57 Ru ( 0.000000, 0.000000, 0.049294) 58 Ru ( 0.000000, 0.000000, -0.121880) 59 Ru ( 0.000000, 0.000000, -0.103805) 60 Ru ( 0.000000, 0.000000, -0.194532) 61 Ru ( 0.000000, 0.000000, 0.598061) 62 Ru ( 0.000000, 0.000000, -0.075270) 63 Ru ( 0.000000, 0.000000, 0.020328) 64 Ru ( 0.000000, 0.000000, 0.041417) 65 Ru ( 0.000000, 0.000000, -0.021447) 66 Ru ( 0.000000, 0.000000, -0.092243) 67 O ( 0.000000, 0.000000, 0.006302) 68 Ni ( 0.000000, 0.000000, 0.752834) 69 Ni ( 0.000000, 0.000000, 0.822060) 70 O ( 0.000000, 0.000000, 0.021576) 71 Ni ( 0.000000, 0.000000, 0.782207) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +381.482302 Potential: -531.645017 External: +0.000000 XC: -380.375931 Entropy (-ST): -1.578754 Local: +23.210809 -------------------------- Free energy: -508.906590 Extrapolated: -508.117213 Dipole-layer corrected work functions: 5.647111, 6.221034 eV Spin contamination: 1.579704 electrons Fermi level: -5.93407 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11635 0.28697 -5.85503 0.10402 0 335 -6.03228 0.24251 -5.80981 0.07466 0 336 -5.98677 0.20960 -5.80926 0.07434 0 337 -5.98593 0.20894 -5.78938 0.06349 1 334 -6.11533 0.28656 -5.84988 0.10038 1 335 -6.08493 0.27295 -5.79926 0.06872 1 336 -6.06168 0.26060 -5.76993 0.05409 1 337 -6.01077 0.22762 -5.70055 0.02941 No gap Forces in eV/Ang: 0 O 0.00014 -0.02511 -0.31942 1 O 0.00014 0.00460 0.44202 2 O -0.46657 -0.00204 -0.66780 3 O 0.46651 -0.00206 -0.66782 4 O 0.00003 -0.00069 -0.00930 5 O 0.00200 0.06278 0.42862 6 O -0.00565 0.00134 -0.07193 7 O 0.00562 0.00138 -0.07156 8 O 0.00148 0.16316 -0.28284 9 O 0.00053 -0.08691 0.06887 10 O 0.01112 -0.08473 -0.02818 11 O -0.01287 -0.08656 -0.02553 12 O 0.00299 0.42944 -0.03817 13 O -0.05577 -0.03393 0.00935 14 O 0.00011 0.02787 -0.35050 15 O 0.00003 0.00777 0.40942 16 O -0.46560 -0.00231 -0.66746 17 O 0.46556 -0.00230 -0.66746 18 O 0.00039 0.02618 0.02047 19 O 0.00304 -0.11052 0.51898 20 O -0.05574 -0.00226 -0.03766 21 O 0.05572 -0.00219 -0.03712 22 O -0.01099 -0.12115 -0.12711 23 O -0.00207 0.01778 0.05254 24 O -0.01219 -0.01013 0.06582 25 O 0.00826 -0.01041 0.07423 26 O -0.00477 0.05211 0.06902 27 O 0.14415 0.06952 0.02055 28 O -0.12723 0.06164 0.05618 29 O 0.00012 0.02402 -0.35282 30 O 0.00002 -0.01467 0.39881 31 O -0.47592 0.00434 -0.66869 32 O 0.47584 0.00435 -0.66869 33 O -0.00062 -0.02576 -0.00364 34 O 0.00355 0.14648 0.49011 35 O -0.01977 -0.01149 -0.06899 36 O 0.01992 -0.01162 -0.06831 37 O -0.00529 0.06030 -0.02160 38 O -0.00642 0.01043 0.02835 39 O -0.00837 -0.13900 0.01808 40 O 0.00531 -0.13778 0.01909 41 O 0.12718 0.03444 0.15549 42 O -0.14639 0.03474 0.15070 43 O 0.00005 -0.00245 1.52315 44 O -0.00002 0.00167 1.51612 45 O 0.00003 0.00609 1.51094 46 Ru 0.00011 -0.00415 1.64259 47 Ru 0.00001 0.02219 -2.46224 48 Ru -0.00022 0.00278 0.18641 49 Ru -0.00081 0.06039 -0.30657 50 Ru -0.00075 0.03871 -0.21316 51 Ru -0.00090 0.00577 0.01763 52 Ru -0.00044 0.09631 0.10937 53 Ru 0.00097 0.04681 0.12775 54 Ru 0.00006 0.00232 1.64428 55 Ru 0.00008 0.00065 -2.44391 56 Ru -0.00015 -0.08558 0.26092 57 Ru -0.00122 -0.04467 -0.29382 58 Ru -0.00210 -0.10540 -0.14558 59 Ru -0.00195 -0.00302 0.04378 60 Ru 0.00011 0.00308 1.65460 61 Ru 0.00004 -0.02326 -2.46870 62 Ru -0.00011 0.06314 0.27116 63 Ru -0.00134 -0.06796 -0.24826 64 Ru -0.00296 -0.05263 0.08762 65 Ru -0.00186 0.00216 0.01125 66 Ru 0.00033 0.03826 -0.19602 67 O -0.00280 -0.02403 0.04526 68 Ni -0.00117 -0.08262 0.00583 69 Ni 0.00204 0.09488 0.10575 70 O 0.05443 -0.02608 -0.00032 71 Ni -0.00166 -0.17003 -0.19608 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197692 -0.003375 20.154207 ( 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 -0.001995 -0.011235 23.381837 ( 0.0000, 0.0000, 0.0000) 9 O 3.198222 -0.009505 22.761211 ( 0.0000, 0.0000, 0.0000) 10 O 1.243793 1.533854 21.422627 ( 0.0000, 0.0000, 0.0000) 11 O 5.152039 1.534034 21.422051 ( 0.0000, 0.0000, 0.0000) 12 O -0.003227 0.013228 25.758991 ( 0.0000, 0.0000, 0.0000) 13 O 4.405390 1.580661 24.684895 ( 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 3.197726 3.093771 20.161519 ( 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 -0.001952 3.050754 23.331942 ( 0.0000, 0.0000, 0.0000) 23 O 3.198281 3.106524 22.583688 ( 0.0000, 0.0000, 0.0000) 24 O 1.237041 4.658275 21.411211 ( 0.0000, 0.0000, 0.0000) 25 O 5.159119 4.658199 21.409853 ( 0.0000, 0.0000, 0.0000) 26 O -0.001983 3.053457 25.871341 ( 0.0000, 0.0000, 0.0000) 27 O 4.425463 4.677149 24.836950 ( 0.0000, 0.0000, 0.0000) 28 O 1.964611 4.678807 24.834000 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197792 6.220877 20.161093 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003383 6.247409 23.450395 ( 0.0000, 0.0000, 0.0000) 38 O 3.198578 6.214912 22.586923 ( 0.0000, 0.0000, 0.0000) 39 O 1.242083 7.766576 21.424652 ( 0.0000, 0.0000, 0.0000) 40 O 5.153590 7.766610 21.423268 ( 0.0000, 0.0000, 0.0000) 41 O 4.434657 7.716272 24.743405 ( 0.0000, 0.0000, 0.0000) 42 O 1.954599 7.715954 24.735830 ( 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 0.000122 -0.023490 21.423523 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197974 1.516242 21.457617 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193746 -0.002229 24.925201 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003239 1.641139 24.750842 ( 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 0.000342 3.092969 21.439605 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198205 4.659331 21.409888 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000164 6.203981 21.445137 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197917 7.802211 21.456799 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002738 7.829177 24.599132 ( 0.0000, 0.0000, 0.0000) 67 O 3.183311 0.024757 26.615372 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195619 6.136678 24.548509 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.194471 3.173851 24.549904 ( 0.0000, 0.0000, 2.8000) 70 O 1.982187 1.580457 24.678397 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002853 4.627369 24.606756 ( 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 19:35:46 -2.08 +inf -508.196835 3 1 +5.4066 iter: 2 19:36:48 -2.69 -2.85 -509.721566 3 1 +5.4354 iter: 3 19:37:50 -2.92 -1.97 -508.215578 3 1 +5.1347 iter: 4 19:38:52 -3.49 -2.61 -508.158257 3 1 +5.3275 iter: 5 19:39:53 -4.09 -3.00 -508.141551 3 1 +5.4457 iter: 6 19:40:55 -4.56 -3.32 -508.140135 2 1 +5.5157 iter: 7 19:41:56 -4.82 -3.35 -508.139197 3 1 +5.5406 iter: 8 19:42:58 -5.04 -3.34 -508.143256 2 1 +5.4969 iter: 9 19:43:59 -5.07 -3.39 -508.138991 2 1 +5.5403 iter: 10 19:45:06 -4.89 -3.49 -508.141221 3 1 +5.5120 iter: 11 19:46:07 -5.17 -3.63 -508.141790 2 1 +5.5151 iter: 12 19:47:09 -5.47 -3.75 -508.139716 2 1 +5.5391 iter: 13 19:48:10 -6.02 -3.93 -508.140681 2 1 +5.5360 iter: 14 19:49:12 -6.41 -4.13 -508.141198 2 1 +5.5330 iter: 15 19:50:13 -6.70 -4.08 -508.140743 2 1 +5.5426 iter: 16 19:51:15 -6.96 -4.14 -508.141138 2 1 +5.5379 iter: 17 19:52:16 -6.96 -4.20 -508.141299 2 1 +5.5431 iter: 18 19:53:17 -6.65 -4.36 -508.141253 2 1 +5.5511 iter: 19 19:54:19 -6.66 -4.38 -508.141579 2 1 +5.5536 iter: 20 19:55:20 -6.91 -4.51 -508.142006 2 1 +5.5523 iter: 21 19:56:22 -7.06 -4.51 -508.141674 2 1 +5.5599 iter: 22 19:57:24 -7.26 -4.36 -508.141904 2 1 +5.5585 iter: 23 19:58:25 -7.57 -4.68 -508.141942 2 1 +5.5606 Converged after 23 iterations. Dipole moment: (-55.571920, -47.524460, -0.190001) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.547711) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002810) 1 O ( 0.000000, 0.000000, 0.026170) 2 O ( 0.000000, 0.000000, -0.012731) 3 O ( 0.000000, 0.000000, -0.012731) 4 O ( 0.000000, 0.000000, -0.012541) 5 O ( 0.000000, 0.000000, 0.005072) 6 O ( 0.000000, 0.000000, -0.001026) 7 O ( 0.000000, 0.000000, -0.001024) 8 O ( 0.000000, 0.000000, -0.011503) 9 O ( 0.000000, 0.000000, -0.010586) 10 O ( 0.000000, 0.000000, -0.000025) 11 O ( 0.000000, 0.000000, -0.000014) 12 O ( 0.000000, 0.000000, 0.080157) 13 O ( 0.000000, 0.000000, 0.022240) 14 O ( 0.000000, 0.000000, -0.002933) 15 O ( 0.000000, 0.000000, 0.024062) 16 O ( 0.000000, 0.000000, -0.012791) 17 O ( 0.000000, 0.000000, -0.012795) 18 O ( 0.000000, 0.000000, -0.001782) 19 O ( 0.000000, 0.000000, -0.000722) 20 O ( 0.000000, 0.000000, -0.001105) 21 O ( 0.000000, 0.000000, -0.001099) 22 O ( 0.000000, 0.000000, 0.096433) 23 O ( 0.000000, 0.000000, 0.052150) 24 O ( 0.000000, 0.000000, -0.001143) 25 O ( 0.000000, 0.000000, -0.001135) 26 O ( 0.000000, 0.000000, 0.206412) 27 O ( 0.000000, 0.000000, 0.066924) 28 O ( 0.000000, 0.000000, 0.066916) 29 O ( 0.000000, 0.000000, -0.003464) 30 O ( 0.000000, 0.000000, 0.024426) 31 O ( 0.000000, 0.000000, -0.013055) 32 O ( 0.000000, 0.000000, -0.013060) 33 O ( 0.000000, 0.000000, -0.003715) 34 O ( 0.000000, 0.000000, 0.000146) 35 O ( 0.000000, 0.000000, -0.001214) 36 O ( 0.000000, 0.000000, -0.001213) 37 O ( 0.000000, 0.000000, 0.011434) 38 O ( 0.000000, 0.000000, 0.050111) 39 O ( 0.000000, 0.000000, 0.001574) 40 O ( 0.000000, 0.000000, 0.001587) 41 O ( 0.000000, 0.000000, 0.015306) 42 O ( 0.000000, 0.000000, 0.015319) 43 O ( 0.000000, 0.000000, 0.143699) 44 O ( 0.000000, 0.000000, 0.141992) 45 O ( 0.000000, 0.000000, 0.144268) 46 Ru ( 0.000000, 0.000000, -0.184560) 47 Ru ( 0.000000, 0.000000, 0.588737) 48 Ru ( 0.000000, 0.000000, -0.088245) 49 Ru ( 0.000000, 0.000000, 0.057356) 50 Ru ( 0.000000, 0.000000, -0.014360) 51 Ru ( 0.000000, 0.000000, 0.012977) 52 Ru ( 0.000000, 0.000000, 0.011760) 53 Ru ( 0.000000, 0.000000, 0.756236) 54 Ru ( 0.000000, 0.000000, -0.197403) 55 Ru ( 0.000000, 0.000000, 0.584475) 56 Ru ( 0.000000, 0.000000, -0.077001) 57 Ru ( 0.000000, 0.000000, 0.050308) 58 Ru ( 0.000000, 0.000000, -0.129935) 59 Ru ( 0.000000, 0.000000, -0.105456) 60 Ru ( 0.000000, 0.000000, -0.196831) 61 Ru ( 0.000000, 0.000000, 0.598529) 62 Ru ( 0.000000, 0.000000, -0.075165) 63 Ru ( 0.000000, 0.000000, 0.016793) 64 Ru ( 0.000000, 0.000000, 0.054882) 65 Ru ( 0.000000, 0.000000, -0.028035) 66 Ru ( 0.000000, 0.000000, -0.112495) 67 O ( 0.000000, 0.000000, 0.005663) 68 Ni ( 0.000000, 0.000000, 0.762748) 69 Ni ( 0.000000, 0.000000, 0.834949) 70 O ( 0.000000, 0.000000, 0.022524) 71 Ni ( 0.000000, 0.000000, 0.797096) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +383.650187 Potential: -533.457974 External: +0.000000 XC: -380.753429 Entropy (-ST): -1.574514 Local: +23.206532 -------------------------- Free energy: -508.929200 Extrapolated: -508.141942 Dipole-layer corrected work functions: 5.647763, 6.224209 eV Spin contamination: 1.617351 electrons Fermi level: -5.93599 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.12109 0.28808 -5.85526 0.10283 0 335 -6.04002 0.24630 -5.81114 0.07432 0 336 -5.99667 0.21574 -5.80807 0.07257 0 337 -5.99158 0.21184 -5.78382 0.05974 1 334 -6.12452 0.28941 -5.85178 0.10037 1 335 -6.08723 0.27314 -5.80101 0.06863 1 336 -6.05988 0.25846 -5.75331 0.04621 1 337 -6.01672 0.23051 -5.70069 0.02894 No gap Forces in eV/Ang: 0 O 0.00013 -0.03126 -0.32226 1 O 0.00013 0.00457 0.44343 2 O -0.46571 -0.00202 -0.66874 3 O 0.46565 -0.00203 -0.66876 4 O -0.00010 -0.00646 0.00889 5 O 0.00183 0.04616 0.36999 6 O -0.00497 0.00186 -0.06963 7 O 0.00496 0.00194 -0.06926 8 O -0.00280 0.31501 -0.36176 9 O 0.00069 -0.08841 0.05567 10 O 0.02534 -0.06823 -0.05547 11 O -0.02780 -0.06966 -0.05374 12 O 0.01076 0.38982 -0.07228 13 O -0.03663 -0.00575 0.02050 14 O 0.00013 0.02824 -0.35058 15 O 0.00002 0.00844 0.41256 16 O -0.46566 -0.00281 -0.66822 17 O 0.46561 -0.00280 -0.66823 18 O 0.00029 0.01566 0.01930 19 O 0.00287 -0.11205 0.49845 20 O -0.05545 -0.00145 -0.03887 21 O 0.05543 -0.00141 -0.03830 22 O -0.00736 -0.08895 -0.04575 23 O -0.00226 0.00070 0.05631 24 O 0.02214 -0.03306 0.03507 25 O -0.02326 -0.03324 0.03943 26 O -0.00418 0.06696 0.09315 27 O 0.01391 -0.01294 0.01816 28 O 0.00929 -0.03272 0.03823 29 O 0.00013 0.02330 -0.35261 30 O 0.00003 -0.01496 0.39920 31 O -0.47612 0.00463 -0.66949 32 O 0.47605 0.00464 -0.66948 33 O -0.00058 -0.01290 -0.00240 34 O 0.00331 0.12956 0.49301 35 O -0.01975 -0.01242 -0.06795 36 O 0.01987 -0.01255 -0.06726 37 O 0.00231 0.01305 -0.27439 38 O -0.00451 0.00978 0.02851 39 O -0.02196 -0.11614 0.00926 40 O 0.01984 -0.11402 0.01125 41 O 0.07755 0.07975 0.08966 42 O -0.07578 0.08208 0.09247 43 O 0.00005 -0.00264 1.52197 44 O -0.00002 0.00175 1.51547 45 O 0.00002 0.00592 1.50995 46 Ru 0.00011 -0.00383 1.64251 47 Ru 0.00001 0.02196 -2.46443 48 Ru -0.00023 0.00530 0.17705 49 Ru -0.00082 0.07052 -0.33231 50 Ru -0.00054 0.03354 -0.18453 51 Ru -0.00137 -0.00465 0.04330 52 Ru -0.00198 0.10874 0.09400 53 Ru -0.00037 0.04467 0.07016 54 Ru 0.00005 0.00228 1.64282 55 Ru 0.00009 0.00112 -2.44498 56 Ru -0.00015 -0.08516 0.26218 57 Ru -0.00113 -0.03570 -0.29573 58 Ru -0.00248 -0.06960 -0.14926 59 Ru -0.00166 -0.00556 0.04458 60 Ru 0.00011 0.00296 1.65544 61 Ru 0.00003 -0.02332 -2.47141 62 Ru -0.00010 0.05949 0.27220 63 Ru -0.00130 -0.07436 -0.25459 64 Ru -0.00316 -0.03858 0.09376 65 Ru -0.00174 -0.01507 0.02841 66 Ru -0.00512 -0.23919 0.24860 67 O -0.00730 -0.02833 0.09463 68 Ni -0.00154 -0.02687 -0.01018 69 Ni 0.00275 0.12164 0.08154 70 O 0.03498 0.00157 0.00929 71 Ni 0.00133 -0.06563 -0.09274 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197692 -0.003437 20.154029 ( 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 -0.002015 -0.004821 23.373436 ( 0.0000, 0.0000, 0.0000) 9 O 3.198231 -0.012004 22.763153 ( 0.0000, 0.0000, 0.0000) 10 O 1.244596 1.531772 21.421412 ( 0.0000, 0.0000, 0.0000) 11 O 5.151173 1.531899 21.420907 ( 0.0000, 0.0000, 0.0000) 12 O -0.002942 0.023812 25.757546 ( 0.0000, 0.0000, 0.0000) 13 O 4.404221 1.579888 24.685398 ( 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 3.197737 3.094530 20.162176 ( 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 -0.002225 3.046184 23.328112 ( 0.0000, 0.0000, 0.0000) 23 O 3.198212 3.106863 22.585100 ( 0.0000, 0.0000, 0.0000) 24 O 1.236823 4.657608 21.412820 ( 0.0000, 0.0000, 0.0000) 25 O 5.159254 4.657541 21.411651 ( 0.0000, 0.0000, 0.0000) 26 O -0.002128 3.055070 25.873586 ( 0.0000, 0.0000, 0.0000) 27 O 4.429640 4.678738 24.837956 ( 0.0000, 0.0000, 0.0000) 28 O 1.961032 4.679979 24.835775 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197773 6.220174 20.161129 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003449 6.248824 23.450827 ( 0.0000, 0.0000, 0.0000) 38 O 3.198381 6.215166 22.587659 ( 0.0000, 0.0000, 0.0000) 39 O 1.241745 7.762688 21.424910 ( 0.0000, 0.0000, 0.0000) 40 O 5.153843 7.762763 21.423582 ( 0.0000, 0.0000, 0.0000) 41 O 4.438792 7.716621 24.748339 ( 0.0000, 0.0000, 0.0000) 42 O 1.950268 7.716340 24.740783 ( 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 0.000099 -0.024046 21.417767 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197947 1.516167 21.458401 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193734 0.000409 24.927722 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003220 1.643231 24.753878 ( 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 0.000272 3.090181 21.435739 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198143 4.659277 21.411123 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000077 6.202391 21.447258 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197857 7.802205 21.457111 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002822 7.833498 24.593283 ( 0.0000, 0.0000, 0.0000) 67 O 3.183170 0.024044 26.617827 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195584 6.135388 24.548649 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.194544 3.176606 24.553162 ( 0.0000, 0.0000, 2.8000) 70 O 1.983323 1.579928 24.678597 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002862 4.622875 24.600920 ( 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 20:00:40 -2.70 +inf -508.322204 3 1 +5.1289 iter: 2 20:01:42 -2.32 -2.53 -524.226383 3 1 +3.1035 iter: 3 20:02:43 -2.37 -1.50 -508.004579 3 1 +4.8957 iter: 4 20:03:45 -2.99 -3.18 -508.167018 3 1 +5.2168 iter: 5 20:04:47 -3.49 -2.93 -508.149771 3 1 +5.4682 iter: 6 20:05:48 -3.96 -3.46 -508.156479 3 1 +5.5668 iter: 7 20:06:50 -4.39 -3.41 -508.156248 3 1 +5.6086 iter: 8 20:07:52 -4.75 -3.35 -508.157632 2 1 +5.5830 iter: 9 20:08:53 -5.15 -3.71 -508.155589 2 1 +5.6050 iter: 10 20:09:55 -5.24 -3.54 -508.158421 2 1 +5.5800 iter: 11 20:10:56 -5.44 -3.68 -508.159162 2 1 +5.5617 iter: 12 20:11:58 -5.79 -3.59 -508.157970 2 1 +5.5760 iter: 13 20:13:00 -6.08 -3.82 -508.157296 3 1 +5.5739 iter: 14 20:14:02 -6.02 -3.77 -508.157019 2 1 +5.5875 iter: 15 20:15:03 -6.11 -4.19 -508.157072 2 1 +5.5957 iter: 16 20:16:05 -6.74 -4.44 -508.157034 2 1 +5.6010 iter: 17 20:17:06 -7.03 -4.46 -508.157502 2 1 +5.5965 iter: 18 20:18:08 -7.17 -4.32 -508.157228 2 1 +5.6040 iter: 19 20:19:09 -7.16 -4.46 -508.157439 2 1 +5.6042 iter: 20 20:20:11 -7.31 -4.65 -508.157553 2 1 +5.6065 iter: 21 20:21:13 -7.40 -4.65 -508.157727 2 1 +5.6056 Converged after 21 iterations. Dipole moment: (-55.551199, -48.702869, -0.190294) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.596065) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003064) 1 O ( 0.000000, 0.000000, 0.026137) 2 O ( 0.000000, 0.000000, -0.012706) 3 O ( 0.000000, 0.000000, -0.012706) 4 O ( 0.000000, 0.000000, -0.012680) 5 O ( 0.000000, 0.000000, 0.005030) 6 O ( 0.000000, 0.000000, -0.001024) 7 O ( 0.000000, 0.000000, -0.001022) 8 O ( 0.000000, 0.000000, -0.011264) 9 O ( 0.000000, 0.000000, -0.010748) 10 O ( 0.000000, 0.000000, 0.000036) 11 O ( 0.000000, 0.000000, 0.000055) 12 O ( 0.000000, 0.000000, 0.083819) 13 O ( 0.000000, 0.000000, 0.022692) 14 O ( 0.000000, 0.000000, -0.003003) 15 O ( 0.000000, 0.000000, 0.024032) 16 O ( 0.000000, 0.000000, -0.012739) 17 O ( 0.000000, 0.000000, -0.012743) 18 O ( 0.000000, 0.000000, -0.001945) 19 O ( 0.000000, 0.000000, -0.000887) 20 O ( 0.000000, 0.000000, -0.001094) 21 O ( 0.000000, 0.000000, -0.001088) 22 O ( 0.000000, 0.000000, 0.097359) 23 O ( 0.000000, 0.000000, 0.052477) 24 O ( 0.000000, 0.000000, -0.000863) 25 O ( 0.000000, 0.000000, -0.000850) 26 O ( 0.000000, 0.000000, 0.211771) 27 O ( 0.000000, 0.000000, 0.068451) 28 O ( 0.000000, 0.000000, 0.068348) 29 O ( 0.000000, 0.000000, -0.003632) 30 O ( 0.000000, 0.000000, 0.024380) 31 O ( 0.000000, 0.000000, -0.013077) 32 O ( 0.000000, 0.000000, -0.013082) 33 O ( 0.000000, 0.000000, -0.003829) 34 O ( 0.000000, 0.000000, 0.000181) 35 O ( 0.000000, 0.000000, -0.001201) 36 O ( 0.000000, 0.000000, -0.001201) 37 O ( 0.000000, 0.000000, 0.011493) 38 O ( 0.000000, 0.000000, 0.049632) 39 O ( 0.000000, 0.000000, 0.001723) 40 O ( 0.000000, 0.000000, 0.001736) 41 O ( 0.000000, 0.000000, 0.014851) 42 O ( 0.000000, 0.000000, 0.014868) 43 O ( 0.000000, 0.000000, 0.143052) 44 O ( 0.000000, 0.000000, 0.141326) 45 O ( 0.000000, 0.000000, 0.143649) 46 Ru ( 0.000000, 0.000000, -0.185895) 47 Ru ( 0.000000, 0.000000, 0.586961) 48 Ru ( 0.000000, 0.000000, -0.087592) 49 Ru ( 0.000000, 0.000000, 0.058104) 50 Ru ( 0.000000, 0.000000, -0.012150) 51 Ru ( 0.000000, 0.000000, 0.015071) 52 Ru ( 0.000000, 0.000000, 0.010869) 53 Ru ( 0.000000, 0.000000, 0.787800) 54 Ru ( 0.000000, 0.000000, -0.196681) 55 Ru ( 0.000000, 0.000000, 0.582112) 56 Ru ( 0.000000, 0.000000, -0.077013) 57 Ru ( 0.000000, 0.000000, 0.050778) 58 Ru ( 0.000000, 0.000000, -0.136240) 59 Ru ( 0.000000, 0.000000, -0.106883) 60 Ru ( 0.000000, 0.000000, -0.196589) 61 Ru ( 0.000000, 0.000000, 0.597129) 62 Ru ( 0.000000, 0.000000, -0.074705) 63 Ru ( 0.000000, 0.000000, 0.014052) 64 Ru ( 0.000000, 0.000000, 0.062889) 65 Ru ( 0.000000, 0.000000, -0.033269) 66 Ru ( 0.000000, 0.000000, -0.126416) 67 O ( 0.000000, 0.000000, 0.005316) 68 Ni ( 0.000000, 0.000000, 0.769337) 69 Ni ( 0.000000, 0.000000, 0.842119) 70 O ( 0.000000, 0.000000, 0.023010) 71 Ni ( 0.000000, 0.000000, 0.806559) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +384.105213 Potential: -533.859925 External: +0.000000 XC: -380.830035 Entropy (-ST): -1.570809 Local: +23.212424 -------------------------- Free energy: -508.943132 Extrapolated: -508.157727 Dipole-layer corrected work functions: 5.647133, 6.224469 eV Spin contamination: 1.639961 electrons Fermi level: -5.93580 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.12214 0.28857 -5.85492 0.10271 0 335 -6.04490 0.24952 -5.81061 0.07412 0 336 -5.99949 0.21802 -5.80760 0.07240 0 337 -5.99316 0.21320 -5.77870 0.05736 1 334 -6.12777 0.29070 -5.85191 0.10059 1 335 -6.08753 0.27338 -5.80189 0.06922 1 336 -6.05782 0.25737 -5.74314 0.04238 1 337 -6.01701 0.23085 -5.69905 0.02856 No gap Forces in eV/Ang: 0 O 0.00013 -0.03279 -0.32028 1 O 0.00013 0.00412 0.44477 2 O -0.46502 -0.00227 -0.66818 3 O 0.46497 -0.00228 -0.66820 4 O -0.00020 -0.01256 0.01761 5 O 0.00176 0.03647 0.34601 6 O -0.00570 0.00255 -0.06728 7 O 0.00571 0.00264 -0.06691 8 O -0.01496 0.18759 -0.24646 9 O 0.00003 -0.10229 0.04988 10 O 0.03202 -0.05001 -0.07466 11 O -0.03466 -0.05131 -0.07409 12 O 0.01561 0.37690 -0.07233 13 O -0.03701 0.01135 0.02852 14 O 0.00012 0.02807 -0.34828 15 O 0.00001 0.00898 0.41509 16 O -0.46537 -0.00297 -0.66747 17 O 0.46532 -0.00297 -0.66748 18 O 0.00024 0.01130 0.02436 19 O 0.00262 -0.11494 0.48931 20 O -0.05510 -0.00132 -0.03860 21 O 0.05509 -0.00131 -0.03810 22 O -0.00768 -0.04141 -0.00749 23 O -0.00278 -0.00069 0.05329 24 O 0.02806 -0.03745 0.02543 25 O -0.02902 -0.03683 0.02679 26 O -0.00283 0.05404 0.07427 27 O -0.03269 -0.03568 0.01002 28 O 0.04865 -0.04909 0.01987 29 O 0.00013 0.02079 -0.35012 30 O 0.00003 -0.01456 0.39946 31 O -0.47570 0.00487 -0.66871 32 O 0.47565 0.00488 -0.66870 33 O -0.00049 -0.01154 0.00023 34 O 0.00289 0.11534 0.49569 35 O -0.01985 -0.01283 -0.06711 36 O 0.01997 -0.01292 -0.06645 37 O 0.00240 0.00061 -0.28060 38 O -0.00416 0.00387 0.03761 39 O -0.01922 -0.09774 0.00290 40 O 0.01693 -0.09621 0.00589 41 O 0.05601 0.07918 0.07506 42 O -0.05635 0.08435 0.09835 43 O 0.00005 -0.00267 1.52141 44 O -0.00002 0.00173 1.51502 45 O 0.00001 0.00587 1.50934 46 Ru 0.00011 -0.00411 1.64250 47 Ru 0.00001 0.02180 -2.46155 48 Ru -0.00021 0.00684 0.17789 49 Ru -0.00085 0.07209 -0.35150 50 Ru -0.00064 0.01545 -0.11998 51 Ru -0.00154 -0.01487 0.05903 52 Ru -0.00205 0.09677 0.09841 53 Ru -0.00053 0.05213 0.01286 54 Ru 0.00004 0.00236 1.64324 55 Ru 0.00009 0.00142 -2.44143 56 Ru -0.00010 -0.08542 0.26845 57 Ru -0.00108 -0.02458 -0.29832 58 Ru -0.00203 -0.04492 -0.09942 59 Ru -0.00139 -0.01171 0.04252 60 Ru 0.00011 0.00302 1.65620 61 Ru 0.00003 -0.02345 -2.46862 62 Ru -0.00005 0.05714 0.27612 63 Ru -0.00127 -0.08378 -0.26276 64 Ru -0.00199 -0.03386 0.06386 65 Ru -0.00153 -0.01824 0.04382 66 Ru -0.00480 -0.18738 0.27561 67 O -0.01041 -0.03466 0.10184 68 Ni -0.00065 0.01607 -0.00398 69 Ni 0.00356 0.09896 0.06165 70 O 0.03596 0.01904 0.01689 71 Ni 0.00287 -0.02093 -0.06104 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197684 -0.004055 20.154230 ( 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 -0.002745 0.012299 23.349450 ( 0.0000, 0.0000, 0.0000) 9 O 3.198240 -0.021090 22.769034 ( 0.0000, 0.0000, 0.0000) 10 O 1.247574 1.525873 21.416082 ( 0.0000, 0.0000, 0.0000) 11 O 5.147967 1.525839 21.415738 ( 0.0000, 0.0000, 0.0000) 12 O -0.001740 0.059024 25.752215 ( 0.0000, 0.0000, 0.0000) 13 O 4.400331 1.578663 24.687541 ( 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 3.197768 3.096597 20.164546 ( 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 -0.003108 3.035001 23.319306 ( 0.0000, 0.0000, 0.0000) 23 O 3.197957 3.107684 22.589843 ( 0.0000, 0.0000, 0.0000) 24 O 1.237103 4.654929 21.417219 ( 0.0000, 0.0000, 0.0000) 25 O 5.158749 4.654918 21.416480 ( 0.0000, 0.0000, 0.0000) 26 O -0.002525 3.060067 25.880470 ( 0.0000, 0.0000, 0.0000) 27 O 4.438201 4.681319 24.840489 ( 0.0000, 0.0000, 0.0000) 28 O 1.954150 4.681400 24.840227 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197715 6.218157 20.161298 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003556 6.252050 23.445261 ( 0.0000, 0.0000, 0.0000) 38 O 3.197796 6.215728 22.590676 ( 0.0000, 0.0000, 0.0000) 39 O 1.240510 7.751100 21.425459 ( 0.0000, 0.0000, 0.0000) 40 O 5.154806 7.751301 21.424367 ( 0.0000, 0.0000, 0.0000) 41 O 4.449950 7.719336 24.762142 ( 0.0000, 0.0000, 0.0000) 42 O 1.938511 7.719331 24.755744 ( 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 0.000023 -0.025691 21.402281 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197839 1.515324 21.462201 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193655 0.009076 24.936391 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003187 1.649811 24.760311 ( 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 0.000060 3.082797 21.425016 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197960 4.658695 21.415178 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000156 6.197795 21.453217 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197676 7.801709 21.459361 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003130 7.841265 24.585781 ( 0.0000, 0.0000, 0.0000) 67 O 3.182490 0.021256 26.626696 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195504 6.133704 24.549060 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.194834 3.185200 24.562282 ( 0.0000, 0.0000, 2.8000) 70 O 1.987121 1.579511 24.679691 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002779 4.612248 24.585605 ( 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 20:23:28 -1.86 +inf -508.330101 3 1 +5.9758 iter: 2 20:24:30 -2.12 -2.49 -522.846006 3 1 +3.4185 iter: 3 20:25:32 -2.27 -1.55 -508.079819 3 1 +4.5178 iter: 4 20:26:33 -2.99 -2.67 -508.156207 3 1 +5.2916 iter: 5 20:27:35 -3.31 -2.98 -508.173079 3 1 +5.5466 iter: 6 20:28:37 -3.74 -3.11 -508.179528 3 1 +5.6636 iter: 7 20:29:38 -4.19 -3.11 -508.187470 3 1 +5.5828 iter: 8 20:30:40 -4.54 -3.10 -508.177547 2 1 +5.6216 iter: 9 20:31:41 -4.57 -3.34 -508.178207 2 1 +5.7308 iter: 10 20:32:43 -4.69 -3.16 -508.182597 3 1 +5.6271 iter: 11 20:33:44 -4.85 -3.31 -508.175320 3 1 +5.6570 iter: 12 20:34:46 -4.92 -3.55 -508.176748 3 1 +5.6784 iter: 13 20:35:47 -5.12 -3.58 -508.177932 3 1 +5.6489 iter: 14 20:36:49 -5.48 -3.65 -508.176336 2 1 +5.6651 iter: 15 20:37:50 -5.97 -3.96 -508.176595 2 1 +5.6683 iter: 16 20:38:52 -6.22 -4.04 -508.177607 2 1 +5.6577 iter: 17 20:39:54 -6.48 -3.93 -508.176303 2 1 +5.6721 iter: 18 20:40:55 -6.63 -4.02 -508.177064 2 1 +5.6718 iter: 19 20:41:57 -6.68 -4.12 -508.177409 2 1 +5.6633 iter: 20 20:42:58 -6.59 -4.04 -508.176982 2 1 +5.6759 iter: 21 20:44:00 -6.48 -4.22 -508.177291 2 1 +5.6799 iter: 22 20:45:02 -6.64 -4.43 -508.177592 2 1 +5.6793 iter: 23 20:46:03 -6.92 -4.64 -508.177380 2 1 +5.6849 iter: 24 20:47:04 -7.21 -4.36 -508.177795 2 1 +5.6824 iter: 25 20:48:06 -7.34 -4.63 -508.177884 2 1 +5.6788 iter: 26 20:49:07 -7.58 -4.55 -508.177697 2 1 +5.6826 Converged after 26 iterations. Dipole moment: (-55.474302, -51.740002, -0.188834) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.671807) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003454) 1 O ( 0.000000, 0.000000, 0.026117) 2 O ( 0.000000, 0.000000, -0.012596) 3 O ( 0.000000, 0.000000, -0.012597) 4 O ( 0.000000, 0.000000, -0.013069) 5 O ( 0.000000, 0.000000, 0.004687) 6 O ( 0.000000, 0.000000, -0.001031) 7 O ( 0.000000, 0.000000, -0.001029) 8 O ( 0.000000, 0.000000, -0.008878) 9 O ( 0.000000, 0.000000, -0.010668) 10 O ( 0.000000, 0.000000, 0.000136) 11 O ( 0.000000, 0.000000, 0.000172) 12 O ( 0.000000, 0.000000, 0.092506) 13 O ( 0.000000, 0.000000, 0.023034) 14 O ( 0.000000, 0.000000, -0.003050) 15 O ( 0.000000, 0.000000, 0.024084) 16 O ( 0.000000, 0.000000, -0.012654) 17 O ( 0.000000, 0.000000, -0.012657) 18 O ( 0.000000, 0.000000, -0.002534) 19 O ( 0.000000, 0.000000, -0.001162) 20 O ( 0.000000, 0.000000, -0.001068) 21 O ( 0.000000, 0.000000, -0.001063) 22 O ( 0.000000, 0.000000, 0.097514) 23 O ( 0.000000, 0.000000, 0.053230) 24 O ( 0.000000, 0.000000, -0.000482) 25 O ( 0.000000, 0.000000, -0.000463) 26 O ( 0.000000, 0.000000, 0.220080) 27 O ( 0.000000, 0.000000, 0.072186) 28 O ( 0.000000, 0.000000, 0.071830) 29 O ( 0.000000, 0.000000, -0.003870) 30 O ( 0.000000, 0.000000, 0.024363) 31 O ( 0.000000, 0.000000, -0.013052) 32 O ( 0.000000, 0.000000, -0.013056) 33 O ( 0.000000, 0.000000, -0.004012) 34 O ( 0.000000, 0.000000, 0.000217) 35 O ( 0.000000, 0.000000, -0.001168) 36 O ( 0.000000, 0.000000, -0.001169) 37 O ( 0.000000, 0.000000, 0.011454) 38 O ( 0.000000, 0.000000, 0.048488) 39 O ( 0.000000, 0.000000, 0.001724) 40 O ( 0.000000, 0.000000, 0.001742) 41 O ( 0.000000, 0.000000, 0.013835) 42 O ( 0.000000, 0.000000, 0.013892) 43 O ( 0.000000, 0.000000, 0.142427) 44 O ( 0.000000, 0.000000, 0.141090) 45 O ( 0.000000, 0.000000, 0.143267) 46 Ru ( 0.000000, 0.000000, -0.186207) 47 Ru ( 0.000000, 0.000000, 0.584234) 48 Ru ( 0.000000, 0.000000, -0.086569) 49 Ru ( 0.000000, 0.000000, 0.059219) 50 Ru ( 0.000000, 0.000000, -0.011701) 51 Ru ( 0.000000, 0.000000, 0.019941) 52 Ru ( 0.000000, 0.000000, 0.006643) 53 Ru ( 0.000000, 0.000000, 0.830365) 54 Ru ( 0.000000, 0.000000, -0.194318) 55 Ru ( 0.000000, 0.000000, 0.579197) 56 Ru ( 0.000000, 0.000000, -0.076378) 57 Ru ( 0.000000, 0.000000, 0.051347) 58 Ru ( 0.000000, 0.000000, -0.145803) 59 Ru ( 0.000000, 0.000000, -0.109980) 60 Ru ( 0.000000, 0.000000, -0.195411) 61 Ru ( 0.000000, 0.000000, 0.594597) 62 Ru ( 0.000000, 0.000000, -0.074075) 63 Ru ( 0.000000, 0.000000, 0.010767) 64 Ru ( 0.000000, 0.000000, 0.067282) 65 Ru ( 0.000000, 0.000000, -0.040995) 66 Ru ( 0.000000, 0.000000, -0.144281) 67 O ( 0.000000, 0.000000, 0.002531) 68 Ni ( 0.000000, 0.000000, 0.788110) 69 Ni ( 0.000000, 0.000000, 0.852966) 70 O ( 0.000000, 0.000000, 0.023434) 71 Ni ( 0.000000, 0.000000, 0.826678) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +384.616442 Potential: -534.350839 External: +0.000000 XC: -380.895491 Entropy (-ST): -1.564982 Local: +23.234682 -------------------------- Free energy: -508.960188 Extrapolated: -508.177697 Dipole-layer corrected work functions: 5.648007, 6.220913 eV Spin contamination: 1.677277 electrons Fermi level: -5.93446 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.12254 0.28923 -5.85406 0.10306 0 335 -6.05998 0.25940 -5.80712 0.07289 0 336 -6.00284 0.22153 -5.80519 0.07180 0 337 -5.99676 0.21697 -5.77160 0.05467 1 334 -6.13451 0.29362 -5.85080 0.10075 1 335 -6.08651 0.27354 -5.80057 0.06923 1 336 -6.05123 0.25424 -5.72864 0.03774 1 337 -6.01346 0.22928 -5.69315 0.02739 No gap Forces in eV/Ang: 0 O 0.00010 -0.03572 -0.32048 1 O 0.00011 0.00315 0.44963 2 O -0.46511 -0.00256 -0.66906 3 O 0.46505 -0.00258 -0.66907 4 O -0.00037 -0.02351 0.04080 5 O 0.00191 0.01816 0.23073 6 O -0.00757 0.00411 -0.06248 7 O 0.00760 0.00425 -0.06207 8 O 0.00774 -0.09782 0.11487 9 O -0.00130 -0.07309 0.02500 10 O 0.02743 0.00170 -0.09816 11 O -0.03014 0.00210 -0.10164 12 O -0.00717 -0.06662 -0.05710 13 O 0.00541 0.09199 0.04914 14 O 0.00015 0.02861 -0.34861 15 O -0.00001 0.01051 0.42094 16 O -0.46626 -0.00357 -0.66834 17 O 0.46621 -0.00357 -0.66835 18 O -0.00020 -0.01740 0.02029 19 O 0.00230 -0.12061 0.43173 20 O -0.05458 -0.00102 -0.04099 21 O 0.05452 -0.00106 -0.04047 22 O -0.02041 0.03595 -0.01411 23 O -0.00097 -0.03223 0.02887 24 O 0.02736 -0.05927 -0.00550 25 O -0.03376 -0.05811 -0.00904 26 O -0.00358 0.04058 0.01831 27 O -0.13673 -0.05242 0.01151 28 O 0.11224 -0.04931 0.00538 29 O 0.00015 0.01265 -0.34641 30 O 0.00003 -0.01301 0.39925 31 O -0.47584 0.00519 -0.66944 32 O 0.47580 0.00520 -0.66943 33 O -0.00032 0.00094 0.01584 34 O 0.00210 0.08137 0.51547 35 O -0.01981 -0.01462 -0.06653 36 O 0.01986 -0.01468 -0.06588 37 O 0.00092 -0.03863 -0.19702 38 O 0.00048 -0.01359 0.02890 39 O -0.00604 0.06564 -0.02250 40 O 0.00333 0.06358 -0.01773 41 O -0.05905 0.07635 0.00629 42 O 0.05840 0.06411 0.00720 43 O 0.00006 -0.00222 1.52163 44 O -0.00001 0.00191 1.51489 45 O -0.00001 0.00496 1.50917 46 Ru 0.00012 -0.00409 1.64176 47 Ru 0.00002 0.02155 -2.46545 48 Ru -0.00018 0.01098 0.18566 49 Ru -0.00102 0.07682 -0.40470 50 Ru -0.00276 -0.04359 0.03982 51 Ru -0.00134 -0.04225 0.05867 52 Ru -0.00255 0.04537 0.11379 53 Ru -0.00065 0.14348 -0.12009 54 Ru 0.00004 0.00233 1.64395 55 Ru 0.00009 0.00211 -2.44397 56 Ru -0.00006 -0.08711 0.28779 57 Ru -0.00085 0.01242 -0.31474 58 Ru -0.00151 -0.00337 0.00024 59 Ru -0.00074 -0.02113 0.02301 60 Ru 0.00009 0.00255 1.65595 61 Ru 0.00001 -0.02415 -2.47160 62 Ru -0.00006 0.05063 0.28556 63 Ru -0.00113 -0.11200 -0.29267 64 Ru 0.00043 -0.05051 -0.01064 65 Ru -0.00089 -0.04515 0.04332 66 Ru -0.00276 0.06974 0.13467 67 O -0.01384 -0.03427 0.08162 68 Ni 0.00114 0.10434 0.01858 69 Ni 0.00441 0.02775 0.01606 70 O 0.00604 0.09102 0.04392 71 Ni 0.00701 0.08397 0.03344 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197679 -0.004314 20.154840 ( 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 -0.002584 0.010082 23.352715 ( 0.0000, 0.0000, 0.0000) 9 O 3.198226 -0.021036 22.768597 ( 0.0000, 0.0000, 0.0000) 10 O 1.247581 1.526571 21.415335 ( 0.0000, 0.0000, 0.0000) 11 O 5.147950 1.526562 21.414925 ( 0.0000, 0.0000, 0.0000) 12 O -0.001962 0.054653 25.751900 ( 0.0000, 0.0000, 0.0000) 13 O 4.400808 1.580106 24.687936 ( 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 3.197762 3.096073 20.164515 ( 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 -0.003253 3.037252 23.320806 ( 0.0000, 0.0000, 0.0000) 23 O 3.197974 3.107116 22.589764 ( 0.0000, 0.0000, 0.0000) 24 O 1.237671 4.654401 21.416510 ( 0.0000, 0.0000, 0.0000) 25 O 5.158141 4.654392 21.415666 ( 0.0000, 0.0000, 0.0000) 26 O -0.002520 3.060141 25.880093 ( 0.0000, 0.0000, 0.0000) 27 O 4.434509 4.679833 24.840206 ( 0.0000, 0.0000, 0.0000) 28 O 1.957375 4.680050 24.839625 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197718 6.218479 20.161442 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003495 6.250910 23.440977 ( 0.0000, 0.0000, 0.0000) 38 O 3.197884 6.215506 22.590752 ( 0.0000, 0.0000, 0.0000) 39 O 1.240475 7.753317 21.425129 ( 0.0000, 0.0000, 0.0000) 40 O 5.154842 7.753485 21.424070 ( 0.0000, 0.0000, 0.0000) 41 O 4.447458 7.720574 24.760038 ( 0.0000, 0.0000, 0.0000) 42 O 1.941108 7.720387 24.753541 ( 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 -0.000001 -0.025650 21.404592 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197831 1.514862 21.462657 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193621 0.008904 24.936858 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003208 1.650566 24.757871 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000064 3.083789 21.426023 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197975 4.658463 21.415045 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000128 6.197851 21.452589 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197688 7.801096 21.459813 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003146 7.837818 24.592166 ( 0.0000, 0.0000, 0.0000) 67 O 3.182375 0.021097 26.626888 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195525 6.135324 24.549104 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.194858 3.184820 24.561237 ( 0.0000, 0.0000, 2.8000) 70 O 1.986790 1.580845 24.680128 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002689 4.615179 24.588583 ( 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 20:51:22 -3.10 +inf -508.308827 3 1 +5.2613 iter: 2 20:52:23 -2.50 -2.59 -520.296035 3 1 +3.6998 iter: 3 20:53:25 -2.49 -1.55 -508.047450 3 1 +5.1926 iter: 4 20:54:27 -3.06 -3.19 -508.185881 3 1 +5.3758 iter: 5 20:55:28 -3.54 -3.04 -508.177723 2 1 +5.5618 iter: 6 20:56:30 -4.04 -3.66 -508.181049 2 1 +5.6431 iter: 7 20:57:32 -4.49 -3.55 -508.181456 3 1 +5.6655 iter: 8 20:58:33 -4.90 -3.56 -508.182932 2 1 +5.6512 iter: 9 20:59:34 -5.32 -3.85 -508.182798 2 1 +5.6437 iter: 10 21:00:36 -5.77 -3.96 -508.182600 2 1 +5.6477 iter: 11 21:01:37 -5.65 -4.01 -508.183573 2 1 +5.6354 iter: 12 21:02:39 -6.11 -3.85 -508.182891 2 1 +5.6436 iter: 13 21:03:41 -6.19 -4.17 -508.182473 2 1 +5.6457 iter: 14 21:04:43 -6.50 -4.16 -508.183030 2 1 +5.6428 iter: 15 21:05:44 -6.74 -4.12 -508.182373 2 1 +5.6534 iter: 16 21:06:46 -7.17 -4.47 -508.182576 2 1 +5.6545 iter: 17 21:07:47 -7.44 -4.60 -508.182683 2 1 +5.6540 Converged after 17 iterations. Dipole moment: (-55.469087, -51.289704, -0.188330) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.653475) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003509) 1 O ( 0.000000, 0.000000, 0.026109) 2 O ( 0.000000, 0.000000, -0.012661) 3 O ( 0.000000, 0.000000, -0.012661) 4 O ( 0.000000, 0.000000, -0.013242) 5 O ( 0.000000, 0.000000, 0.004812) 6 O ( 0.000000, 0.000000, -0.001028) 7 O ( 0.000000, 0.000000, -0.001027) 8 O ( 0.000000, 0.000000, -0.009516) 9 O ( 0.000000, 0.000000, -0.010907) 10 O ( 0.000000, 0.000000, 0.000109) 11 O ( 0.000000, 0.000000, 0.000151) 12 O ( 0.000000, 0.000000, 0.091592) 13 O ( 0.000000, 0.000000, 0.022902) 14 O ( 0.000000, 0.000000, -0.003073) 15 O ( 0.000000, 0.000000, 0.024047) 16 O ( 0.000000, 0.000000, -0.012706) 17 O ( 0.000000, 0.000000, -0.012709) 18 O ( 0.000000, 0.000000, -0.002517) 19 O ( 0.000000, 0.000000, -0.001171) 20 O ( 0.000000, 0.000000, -0.001065) 21 O ( 0.000000, 0.000000, -0.001061) 22 O ( 0.000000, 0.000000, 0.096974) 23 O ( 0.000000, 0.000000, 0.053138) 24 O ( 0.000000, 0.000000, -0.000533) 25 O ( 0.000000, 0.000000, -0.000513) 26 O ( 0.000000, 0.000000, 0.220300) 27 O ( 0.000000, 0.000000, 0.071562) 28 O ( 0.000000, 0.000000, 0.071228) 29 O ( 0.000000, 0.000000, -0.004009) 30 O ( 0.000000, 0.000000, 0.024323) 31 O ( 0.000000, 0.000000, -0.013159) 32 O ( 0.000000, 0.000000, -0.013163) 33 O ( 0.000000, 0.000000, -0.004062) 34 O ( 0.000000, 0.000000, 0.000152) 35 O ( 0.000000, 0.000000, -0.001177) 36 O ( 0.000000, 0.000000, -0.001177) 37 O ( 0.000000, 0.000000, 0.010978) 38 O ( 0.000000, 0.000000, 0.048723) 39 O ( 0.000000, 0.000000, 0.001707) 40 O ( 0.000000, 0.000000, 0.001730) 41 O ( 0.000000, 0.000000, 0.013603) 42 O ( 0.000000, 0.000000, 0.013648) 43 O ( 0.000000, 0.000000, 0.142599) 44 O ( 0.000000, 0.000000, 0.141211) 45 O ( 0.000000, 0.000000, 0.143390) 46 Ru ( 0.000000, 0.000000, -0.187865) 47 Ru ( 0.000000, 0.000000, 0.585201) 48 Ru ( 0.000000, 0.000000, -0.086811) 49 Ru ( 0.000000, 0.000000, 0.060369) 50 Ru ( 0.000000, 0.000000, -0.011266) 51 Ru ( 0.000000, 0.000000, 0.020573) 52 Ru ( 0.000000, 0.000000, 0.006825) 53 Ru ( 0.000000, 0.000000, 0.834356) 54 Ru ( 0.000000, 0.000000, -0.194552) 55 Ru ( 0.000000, 0.000000, 0.579798) 56 Ru ( 0.000000, 0.000000, -0.077030) 57 Ru ( 0.000000, 0.000000, 0.052014) 58 Ru ( 0.000000, 0.000000, -0.150332) 59 Ru ( 0.000000, 0.000000, -0.110573) 60 Ru ( 0.000000, 0.000000, -0.196732) 61 Ru ( 0.000000, 0.000000, 0.595513) 62 Ru ( 0.000000, 0.000000, -0.074160) 63 Ru ( 0.000000, 0.000000, 0.009587) 64 Ru ( 0.000000, 0.000000, 0.068457) 65 Ru ( 0.000000, 0.000000, -0.043548) 66 Ru ( 0.000000, 0.000000, -0.154778) 67 O ( 0.000000, 0.000000, 0.002811) 68 Ni ( 0.000000, 0.000000, 0.790370) 69 Ni ( 0.000000, 0.000000, 0.849520) 70 O ( 0.000000, 0.000000, 0.023281) 71 Ni ( 0.000000, 0.000000, 0.830163) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +384.096845 Potential: -533.900306 External: +0.000000 XC: -380.825827 Entropy (-ST): -1.564536 Local: +23.228873 -------------------------- Free energy: -508.964951 Extrapolated: -508.182683 Dipole-layer corrected work functions: 5.647486, 6.218863 eV Spin contamination: 1.697384 electrons Fermi level: -5.93317 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.12031 0.28887 -5.85354 0.10360 0 335 -6.05560 0.25761 -5.80569 0.07281 0 336 -6.00157 0.22154 -5.80404 0.07187 0 337 -5.99477 0.21643 -5.77063 0.05482 1 334 -6.13148 0.29300 -5.84977 0.10093 1 335 -6.08511 0.27348 -5.79935 0.06927 1 336 -6.05172 0.25531 -5.72949 0.03846 1 337 -6.00898 0.22698 -5.69314 0.02771 No gap Forces in eV/Ang: 0 O 0.00011 -0.03378 -0.31898 1 O 0.00011 0.00307 0.44909 2 O -0.46627 -0.00233 -0.66849 3 O 0.46621 -0.00235 -0.66850 4 O -0.00039 -0.02411 0.03216 5 O 0.00174 0.01869 0.25188 6 O -0.00838 0.00390 -0.06384 7 O 0.00843 0.00404 -0.06344 8 O 0.00741 -0.10143 0.10790 9 O -0.00133 -0.06654 0.02447 10 O 0.01706 -0.00170 -0.07788 11 O -0.01982 -0.00191 -0.08161 12 O -0.00813 -0.01402 -0.05221 13 O -0.00724 0.08382 0.04519 14 O 0.00012 0.02748 -0.34911 15 O -0.00001 0.01067 0.41963 16 O -0.46726 -0.00344 -0.66765 17 O 0.46721 -0.00344 -0.66766 18 O -0.00025 -0.01327 0.01954 19 O 0.00237 -0.11815 0.43810 20 O -0.05462 -0.00145 -0.04083 21 O 0.05459 -0.00150 -0.04037 22 O -0.01965 0.02939 -0.00610 23 O -0.00146 -0.02902 0.02799 24 O 0.01725 -0.04852 -0.00228 25 O -0.02179 -0.04689 -0.00534 26 O -0.00298 0.04444 0.00881 27 O -0.09190 -0.02839 -0.00098 28 O 0.08191 -0.02558 -0.00110 29 O 0.00014 0.01298 -0.34816 30 O 0.00003 -0.01312 0.39867 31 O -0.47677 0.00486 -0.66882 32 O 0.47673 0.00487 -0.66881 33 O -0.00032 -0.00455 0.01429 34 O 0.00207 0.08329 0.51666 35 O -0.02021 -0.01399 -0.06676 36 O 0.02028 -0.01404 -0.06620 37 O -0.00100 -0.02397 -0.11365 38 O -0.00069 -0.01420 0.02929 39 O -0.00501 0.03069 -0.02117 40 O 0.00305 0.02902 -0.01720 41 O -0.04280 0.06887 0.01739 42 O 0.04020 0.05944 0.02721 43 O 0.00006 -0.00218 1.52378 44 O -0.00001 0.00201 1.51696 45 O -0.00001 0.00497 1.51141 46 Ru 0.00012 -0.00427 1.64277 47 Ru 0.00002 0.02238 -2.46415 48 Ru -0.00017 0.00941 0.19385 49 Ru -0.00101 0.07519 -0.39751 50 Ru -0.00192 -0.03233 0.01653 51 Ru -0.00143 -0.03611 0.04622 52 Ru -0.00090 0.04718 0.08770 53 Ru 0.00045 0.07980 -0.07095 54 Ru 0.00004 0.00304 1.64576 55 Ru 0.00008 0.00186 -2.44311 56 Ru -0.00001 -0.08725 0.29033 57 Ru -0.00091 0.00879 -0.31404 58 Ru -0.00187 -0.01279 -0.01743 59 Ru -0.00121 -0.02197 0.02231 60 Ru 0.00009 0.00205 1.65700 61 Ru 0.00001 -0.02471 -2.47012 62 Ru -0.00002 0.05146 0.28717 63 Ru -0.00112 -0.10871 -0.28861 64 Ru -0.00021 -0.03651 -0.02406 65 Ru -0.00116 -0.02891 0.03370 66 Ru -0.00014 0.08911 0.01449 67 O -0.01323 -0.03128 0.08794 68 Ni -0.00001 0.07900 0.02451 69 Ni 0.00293 0.01548 0.02138 70 O 0.01469 0.08795 0.03779 71 Ni 0.00433 0.05936 -0.00030 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197664 -0.005224 20.156227 ( 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 -0.002249 0.007141 23.356342 ( 0.0000, 0.0000, 0.0000) 9 O 3.198183 -0.023278 22.769223 ( 0.0000, 0.0000, 0.0000) 10 O 1.248161 1.526705 21.412371 ( 0.0000, 0.0000, 0.0000) 11 O 5.147272 1.526700 21.411814 ( 0.0000, 0.0000, 0.0000) 12 O -0.002327 0.052973 25.749850 ( 0.0000, 0.0000, 0.0000) 13 O 4.400728 1.583520 24.689598 ( 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 3.197751 3.095390 20.165135 ( 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 -0.003959 3.039315 23.321523 ( 0.0000, 0.0000, 0.0000) 23 O 3.197933 3.105878 22.590775 ( 0.0000, 0.0000, 0.0000) 24 O 1.238664 4.652496 21.416100 ( 0.0000, 0.0000, 0.0000) 25 O 5.156989 4.652534 21.415116 ( 0.0000, 0.0000, 0.0000) 26 O -0.002621 3.061816 25.880492 ( 0.0000, 0.0000, 0.0000) 27 O 4.429369 4.677946 24.840017 ( 0.0000, 0.0000, 0.0000) 28 O 1.962034 4.678261 24.839327 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197708 6.218510 20.161939 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003476 6.249479 23.433490 ( 0.0000, 0.0000, 0.0000) 38 O 3.197907 6.214980 22.591781 ( 0.0000, 0.0000, 0.0000) 39 O 1.240199 7.755202 21.424331 ( 0.0000, 0.0000, 0.0000) 40 O 5.155056 7.755310 21.423415 ( 0.0000, 0.0000, 0.0000) 41 O 4.444788 7.723833 24.759414 ( 0.0000, 0.0000, 0.0000) 42 O 1.943774 7.723248 24.753139 ( 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 -0.000074 -0.026370 21.405825 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197777 1.513479 21.464473 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193567 0.010681 24.940027 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003208 1.653380 24.754558 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000001 3.083799 21.425466 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197942 4.657637 21.415791 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000131 6.196735 21.451837 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197654 7.799802 21.461210 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003176 7.836544 24.598212 ( 0.0000, 0.0000, 0.0000) 67 O 3.181883 0.019965 26.630045 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195528 6.138557 24.549794 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.194968 3.185517 24.561482 ( 0.0000, 0.0000, 2.8000) 70 O 1.987173 1.584343 24.681551 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002503 4.618646 24.590242 ( 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 21:10:01 -2.92 +inf -508.199679 3 1 +5.5386 iter: 2 21:11:03 -3.50 -3.16 -508.498554 3 1 +5.9790 iter: 3 21:12:05 -3.71 -2.32 -508.191045 3 1 +5.6912 iter: 4 21:13:07 -4.33 -3.38 -508.188413 3 1 +5.6393 iter: 5 21:14:08 -4.78 -3.54 -508.190859 3 1 +5.5982 iter: 6 21:15:10 -5.19 -3.53 -508.187895 2 1 +5.6248 iter: 7 21:16:11 -5.44 -3.73 -508.187814 2 1 +5.6311 iter: 8 21:17:13 -5.37 -3.80 -508.189785 2 1 +5.5940 iter: 9 21:18:14 -5.56 -3.67 -508.187664 2 1 +5.6162 iter: 10 21:19:16 -5.74 -4.03 -508.187436 2 1 +5.6235 iter: 11 21:20:17 -6.14 -4.11 -508.188005 2 1 +5.6191 iter: 12 21:21:19 -6.65 -4.31 -508.187741 2 1 +5.6173 iter: 13 21:22:20 -7.17 -4.33 -508.187865 2 1 +5.6152 iter: 14 21:23:22 -7.07 -4.46 -508.187588 2 1 +5.6219 iter: 15 21:24:24 -7.01 -4.12 -508.188044 2 1 +5.6123 iter: 16 21:25:25 -7.23 -4.54 -508.187901 2 1 +5.6102 iter: 17 21:26:27 -7.15 -4.76 -508.187899 2 1 +5.6096 iter: 18 21:27:28 -7.36 -4.91 -508.187768 2 1 +5.6097 iter: 19 21:28:30 -7.75 -4.80 -508.187998 2 1 +5.6068 Converged after 19 iterations. Dipole moment: (-55.422172, -50.669186, -0.187463) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.613272) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003483) 1 O ( 0.000000, 0.000000, 0.026070) 2 O ( 0.000000, 0.000000, -0.012898) 3 O ( 0.000000, 0.000000, -0.012899) 4 O ( 0.000000, 0.000000, -0.013315) 5 O ( 0.000000, 0.000000, 0.005010) 6 O ( 0.000000, 0.000000, -0.001041) 7 O ( 0.000000, 0.000000, -0.001044) 8 O ( 0.000000, 0.000000, -0.010520) 9 O ( 0.000000, 0.000000, -0.011099) 10 O ( 0.000000, 0.000000, 0.000021) 11 O ( 0.000000, 0.000000, 0.000091) 12 O ( 0.000000, 0.000000, 0.088141) 13 O ( 0.000000, 0.000000, 0.022583) 14 O ( 0.000000, 0.000000, -0.003104) 15 O ( 0.000000, 0.000000, 0.023990) 16 O ( 0.000000, 0.000000, -0.012952) 17 O ( 0.000000, 0.000000, -0.012955) 18 O ( 0.000000, 0.000000, -0.002462) 19 O ( 0.000000, 0.000000, -0.001184) 20 O ( 0.000000, 0.000000, -0.001075) 21 O ( 0.000000, 0.000000, -0.001071) 22 O ( 0.000000, 0.000000, 0.096200) 23 O ( 0.000000, 0.000000, 0.052983) 24 O ( 0.000000, 0.000000, -0.000601) 25 O ( 0.000000, 0.000000, -0.000576) 26 O ( 0.000000, 0.000000, 0.220873) 27 O ( 0.000000, 0.000000, 0.069857) 28 O ( 0.000000, 0.000000, 0.069676) 29 O ( 0.000000, 0.000000, -0.004145) 30 O ( 0.000000, 0.000000, 0.024267) 31 O ( 0.000000, 0.000000, -0.013443) 32 O ( 0.000000, 0.000000, -0.013447) 33 O ( 0.000000, 0.000000, -0.003983) 34 O ( 0.000000, 0.000000, 0.000075) 35 O ( 0.000000, 0.000000, -0.001205) 36 O ( 0.000000, 0.000000, -0.001207) 37 O ( 0.000000, 0.000000, 0.010786) 38 O ( 0.000000, 0.000000, 0.049146) 39 O ( 0.000000, 0.000000, 0.001625) 40 O ( 0.000000, 0.000000, 0.001660) 41 O ( 0.000000, 0.000000, 0.013493) 42 O ( 0.000000, 0.000000, 0.013531) 43 O ( 0.000000, 0.000000, 0.143762) 44 O ( 0.000000, 0.000000, 0.142353) 45 O ( 0.000000, 0.000000, 0.144489) 46 Ru ( 0.000000, 0.000000, -0.191243) 47 Ru ( 0.000000, 0.000000, 0.589076) 48 Ru ( 0.000000, 0.000000, -0.087732) 49 Ru ( 0.000000, 0.000000, 0.061571) 50 Ru ( 0.000000, 0.000000, -0.011462) 51 Ru ( 0.000000, 0.000000, 0.020811) 52 Ru ( 0.000000, 0.000000, 0.007832) 53 Ru ( 0.000000, 0.000000, 0.829580) 54 Ru ( 0.000000, 0.000000, -0.197138) 55 Ru ( 0.000000, 0.000000, 0.583558) 56 Ru ( 0.000000, 0.000000, -0.078194) 57 Ru ( 0.000000, 0.000000, 0.052517) 58 Ru ( 0.000000, 0.000000, -0.152292) 59 Ru ( 0.000000, 0.000000, -0.110283) 60 Ru ( 0.000000, 0.000000, -0.200776) 61 Ru ( 0.000000, 0.000000, 0.599163) 62 Ru ( 0.000000, 0.000000, -0.074628) 63 Ru ( 0.000000, 0.000000, 0.009315) 64 Ru ( 0.000000, 0.000000, 0.067552) 65 Ru ( 0.000000, 0.000000, -0.043626) 66 Ru ( 0.000000, 0.000000, -0.162343) 67 O ( 0.000000, 0.000000, 0.003315) 68 Ni ( 0.000000, 0.000000, 0.790136) 69 Ni ( 0.000000, 0.000000, 0.837090) 70 O ( 0.000000, 0.000000, 0.022943) 71 Ni ( 0.000000, 0.000000, 0.830790) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +383.484111 Potential: -533.380894 External: +0.000000 XC: -380.734950 Entropy (-ST): -1.563942 Local: +23.225707 -------------------------- Free energy: -508.969969 Extrapolated: -508.187998 Dipole-layer corrected work functions: 5.647171, 6.215918 eV Spin contamination: 1.721134 electrons Fermi level: -5.93154 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11744 0.28839 -5.85327 0.10457 0 335 -6.05174 0.25629 -5.80375 0.07264 0 336 -6.00018 0.22172 -5.80236 0.07185 0 337 -5.99298 0.21631 -5.77067 0.05559 1 334 -6.12857 0.29254 -5.84870 0.10133 1 335 -6.08343 0.27345 -5.79737 0.06907 1 336 -6.05155 0.25618 -5.73149 0.03972 1 337 -6.00216 0.22318 -5.69367 0.02827 No gap Forces in eV/Ang: 0 O 0.00010 -0.03184 -0.31763 1 O 0.00012 0.00302 0.45125 2 O -0.46560 -0.00259 -0.66846 3 O 0.46555 -0.00261 -0.66846 4 O -0.00044 -0.01748 0.01115 5 O 0.00142 0.01754 0.26014 6 O -0.00910 0.00308 -0.06227 7 O 0.00915 0.00324 -0.06189 8 O 0.00093 -0.06921 0.04528 9 O -0.00140 -0.04286 0.02876 10 O -0.00530 -0.01284 -0.04341 11 O 0.00194 -0.01447 -0.04769 12 O -0.00617 0.03078 -0.02373 13 O -0.01629 0.06187 0.04690 14 O 0.00009 0.02468 -0.34949 15 O -0.00002 0.01084 0.42112 16 O -0.46600 -0.00334 -0.66749 17 O 0.46596 -0.00334 -0.66751 18 O -0.00037 -0.01608 0.01370 19 O 0.00264 -0.11870 0.43213 20 O -0.05446 -0.00225 -0.03998 21 O 0.05442 -0.00231 -0.03954 22 O -0.01787 0.01055 -0.02040 23 O -0.00100 -0.02265 0.02115 24 O 0.00019 -0.02843 0.00464 25 O -0.00247 -0.02671 0.00255 26 O -0.00294 0.04256 -0.01197 27 O -0.00999 0.01289 -0.01484 28 O 0.02369 0.01042 -0.01126 29 O 0.00013 0.01315 -0.34809 30 O 0.00003 -0.01241 0.40020 31 O -0.47575 0.00498 -0.66867 32 O 0.47571 0.00498 -0.66866 33 O -0.00045 -0.01337 0.00824 34 O 0.00204 0.08205 0.51648 35 O -0.02027 -0.01359 -0.06660 36 O 0.02031 -0.01364 -0.06613 37 O -0.00514 0.03365 0.03416 38 O -0.00142 -0.01756 0.02596 39 O -0.00052 -0.01360 -0.01151 40 O -0.00084 -0.01420 -0.00924 41 O -0.01380 0.06269 0.03323 42 O 0.01023 0.04957 0.04409 43 O 0.00006 -0.00199 1.52292 44 O -0.00001 0.00161 1.51598 45 O -0.00001 0.00544 1.51067 46 Ru 0.00011 -0.00420 1.64033 47 Ru 0.00002 0.02192 -2.46371 48 Ru -0.00021 0.00792 0.20947 49 Ru -0.00098 0.07279 -0.39174 50 Ru -0.00054 -0.01703 0.00624 51 Ru -0.00141 -0.03172 0.01609 52 Ru 0.00154 0.03445 0.06732 53 Ru 0.00055 0.04390 -0.03055 54 Ru 0.00005 0.00243 1.64406 55 Ru 0.00009 0.00153 -2.44208 56 Ru 0.00008 -0.08899 0.30251 57 Ru -0.00094 0.01045 -0.31683 58 Ru -0.00320 -0.01486 -0.02531 59 Ru -0.00116 -0.02814 0.02361 60 Ru 0.00008 0.00255 1.65394 61 Ru -0.00001 -0.02408 -2.46905 62 Ru 0.00002 0.05139 0.29351 63 Ru -0.00096 -0.10661 -0.28670 64 Ru -0.00113 -0.01681 -0.03549 65 Ru -0.00107 -0.01352 0.02261 66 Ru 0.00169 0.09882 -0.08977 67 O -0.00852 -0.01689 0.06470 68 Ni -0.00146 0.04178 0.03055 69 Ni 0.00166 0.00189 0.02389 70 O 0.01701 0.07320 0.03924 71 Ni 0.00174 0.02123 -0.03025 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197644 -0.006310 20.157487 ( 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 -0.002051 0.006439 23.355981 ( 0.0000, 0.0000, 0.0000) 9 O 3.198124 -0.027325 22.771346 ( 0.0000, 0.0000, 0.0000) 10 O 1.249050 1.525496 21.408347 ( 0.0000, 0.0000, 0.0000) 11 O 5.146205 1.525437 21.407629 ( 0.0000, 0.0000, 0.0000) 12 O -0.002531 0.057676 25.747026 ( 0.0000, 0.0000, 0.0000) 13 O 4.399802 1.587023 24.692148 ( 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 3.197742 3.094923 20.166272 ( 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 -0.005010 3.038759 23.319546 ( 0.0000, 0.0000, 0.0000) 23 O 3.197846 3.104658 22.592725 ( 0.0000, 0.0000, 0.0000) 24 O 1.239374 4.650025 21.416726 ( 0.0000, 0.0000, 0.0000) 25 O 5.156050 4.650138 21.415684 ( 0.0000, 0.0000, 0.0000) 26 O -0.002836 3.064714 25.881766 ( 0.0000, 0.0000, 0.0000) 27 O 4.427157 4.677425 24.840220 ( 0.0000, 0.0000, 0.0000) 28 O 1.964336 4.677569 24.839846 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197681 6.217914 20.162525 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003593 6.249751 23.428362 ( 0.0000, 0.0000, 0.0000) 38 O 3.197795 6.214346 22.593520 ( 0.0000, 0.0000, 0.0000) 39 O 1.239811 7.754550 21.423606 ( 0.0000, 0.0000, 0.0000) 40 O 5.155315 7.754617 21.422885 ( 0.0000, 0.0000, 0.0000) 41 O 4.444629 7.727735 24.762272 ( 0.0000, 0.0000, 0.0000) 42 O 1.943750 7.726595 24.756412 ( 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 -0.000160 -0.027787 21.404188 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197694 1.511659 21.466753 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193537 0.014065 24.945414 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003197 1.658190 24.752454 ( 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 -0.000148 3.082139 21.422814 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197865 4.656396 21.417509 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000193 6.194559 21.451693 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197578 7.798408 21.463029 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003231 7.840435 24.598450 ( 0.0000, 0.0000, 0.0000) 67 O 3.181248 0.018333 26.635030 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195496 6.141513 24.551002 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.195141 3.187583 24.563840 ( 0.0000, 0.0000, 2.8000) 70 O 1.988358 1.588234 24.683617 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002303 4.619520 24.587987 ( 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 21:30:44 -2.82 +inf -508.282906 3 1 +5.7988 iter: 2 21:31:46 -2.42 -2.58 -519.067072 3 1 +3.4594 iter: 3 21:32:47 -2.42 -1.61 -508.067338 3 1 +4.6498 iter: 4 21:33:49 -3.16 -2.96 -508.163453 2 1 +5.2794 iter: 5 21:34:51 -3.48 -3.32 -508.183711 3 1 +5.4797 iter: 6 21:35:52 -3.93 -3.47 -508.189359 3 1 +5.5672 iter: 7 21:36:54 -4.44 -3.56 -508.192159 3 1 +5.5535 iter: 8 21:37:56 -4.97 -3.65 -508.191389 2 1 +5.5627 iter: 9 21:38:57 -5.35 -3.78 -508.190697 2 1 +5.5902 iter: 10 21:39:58 -5.67 -3.81 -508.191574 2 1 +5.5779 iter: 11 21:41:00 -5.78 -3.95 -508.190671 2 1 +5.5827 iter: 12 21:42:02 -5.87 -4.13 -508.191080 2 1 +5.5888 iter: 13 21:43:03 -6.19 -4.04 -508.191674 2 1 +5.5738 iter: 14 21:44:05 -6.33 -4.01 -508.190505 2 1 +5.5883 iter: 15 21:45:07 -6.68 -4.10 -508.191394 2 1 +5.5800 iter: 16 21:46:08 -7.14 -4.35 -508.191096 2 1 +5.5823 iter: 17 21:47:10 -7.52 -4.53 -508.191149 2 1 +5.5818 Converged after 17 iterations. Dipole moment: (-55.335051, -50.420714, -0.186286) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.583469) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003412) 1 O ( 0.000000, 0.000000, 0.026128) 2 O ( 0.000000, 0.000000, -0.012717) 3 O ( 0.000000, 0.000000, -0.012717) 4 O ( 0.000000, 0.000000, -0.013337) 5 O ( 0.000000, 0.000000, 0.004968) 6 O ( 0.000000, 0.000000, -0.001044) 7 O ( 0.000000, 0.000000, -0.001050) 8 O ( 0.000000, 0.000000, -0.010619) 9 O ( 0.000000, 0.000000, -0.010966) 10 O ( 0.000000, 0.000000, -0.000030) 11 O ( 0.000000, 0.000000, 0.000072) 12 O ( 0.000000, 0.000000, 0.085478) 13 O ( 0.000000, 0.000000, 0.022236) 14 O ( 0.000000, 0.000000, -0.003069) 15 O ( 0.000000, 0.000000, 0.024076) 16 O ( 0.000000, 0.000000, -0.012785) 17 O ( 0.000000, 0.000000, -0.012788) 18 O ( 0.000000, 0.000000, -0.002562) 19 O ( 0.000000, 0.000000, -0.001228) 20 O ( 0.000000, 0.000000, -0.001074) 21 O ( 0.000000, 0.000000, -0.001072) 22 O ( 0.000000, 0.000000, 0.095609) 23 O ( 0.000000, 0.000000, 0.052728) 24 O ( 0.000000, 0.000000, -0.000608) 25 O ( 0.000000, 0.000000, -0.000576) 26 O ( 0.000000, 0.000000, 0.220354) 27 O ( 0.000000, 0.000000, 0.069123) 28 O ( 0.000000, 0.000000, 0.069042) 29 O ( 0.000000, 0.000000, -0.004147) 30 O ( 0.000000, 0.000000, 0.024348) 31 O ( 0.000000, 0.000000, -0.013284) 32 O ( 0.000000, 0.000000, -0.013289) 33 O ( 0.000000, 0.000000, -0.003944) 34 O ( 0.000000, 0.000000, -0.000031) 35 O ( 0.000000, 0.000000, -0.001210) 36 O ( 0.000000, 0.000000, -0.001214) 37 O ( 0.000000, 0.000000, 0.010996) 38 O ( 0.000000, 0.000000, 0.049093) 39 O ( 0.000000, 0.000000, 0.001556) 40 O ( 0.000000, 0.000000, 0.001604) 41 O ( 0.000000, 0.000000, 0.013359) 42 O ( 0.000000, 0.000000, 0.013400) 43 O ( 0.000000, 0.000000, 0.142564) 44 O ( 0.000000, 0.000000, 0.141218) 45 O ( 0.000000, 0.000000, 0.143263) 46 Ru ( 0.000000, 0.000000, -0.189768) 47 Ru ( 0.000000, 0.000000, 0.586012) 48 Ru ( 0.000000, 0.000000, -0.087272) 49 Ru ( 0.000000, 0.000000, 0.061388) 50 Ru ( 0.000000, 0.000000, -0.010666) 51 Ru ( 0.000000, 0.000000, 0.020728) 52 Ru ( 0.000000, 0.000000, 0.008130) 53 Ru ( 0.000000, 0.000000, 0.822534) 54 Ru ( 0.000000, 0.000000, -0.195351) 55 Ru ( 0.000000, 0.000000, 0.580662) 56 Ru ( 0.000000, 0.000000, -0.078043) 57 Ru ( 0.000000, 0.000000, 0.052513) 58 Ru ( 0.000000, 0.000000, -0.151820) 59 Ru ( 0.000000, 0.000000, -0.109675) 60 Ru ( 0.000000, 0.000000, -0.199907) 61 Ru ( 0.000000, 0.000000, 0.595902) 62 Ru ( 0.000000, 0.000000, -0.074172) 63 Ru ( 0.000000, 0.000000, 0.008990) 64 Ru ( 0.000000, 0.000000, 0.065270) 65 Ru ( 0.000000, 0.000000, -0.043747) 66 Ru ( 0.000000, 0.000000, -0.165081) 67 O ( 0.000000, 0.000000, 0.003421) 68 Ni ( 0.000000, 0.000000, 0.791729) 69 Ni ( 0.000000, 0.000000, 0.826868) 70 O ( 0.000000, 0.000000, 0.022616) 71 Ni ( 0.000000, 0.000000, 0.832881) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +383.276204 Potential: -533.220171 External: +0.000000 XC: -380.690635 Entropy (-ST): -1.564807 Local: +23.225856 -------------------------- Free energy: -508.973553 Extrapolated: -508.191149 Dipole-layer corrected work functions: 5.647151, 6.212326 eV Spin contamination: 1.716179 electrons Fermi level: -5.92974 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11550 0.28834 -5.85270 0.10547 0 335 -6.05183 0.25741 -5.80160 0.07244 0 336 -5.99874 0.22199 -5.80134 0.07229 0 337 -5.99199 0.21693 -5.77006 0.05615 1 334 -6.12774 0.29290 -5.84731 0.10162 1 335 -6.08141 0.27335 -5.79613 0.06938 1 336 -6.04965 0.25612 -5.73177 0.04045 1 337 -5.99698 0.22068 -5.69369 0.02875 No gap Forces in eV/Ang: 0 O 0.00008 -0.03147 -0.31588 1 O 0.00013 0.00295 0.45276 2 O -0.46623 -0.00272 -0.66760 3 O 0.46618 -0.00274 -0.66761 4 O -0.00052 -0.01905 -0.00526 5 O 0.00106 0.00754 0.23631 6 O -0.01102 0.00264 -0.06179 7 O 0.01109 0.00285 -0.06138 8 O 0.00053 -0.01572 0.01138 9 O -0.00164 0.01398 0.02531 10 O -0.02542 -0.01960 -0.01094 11 O 0.02145 -0.02286 -0.01697 12 O -0.00157 0.02319 -0.01899 13 O -0.01131 0.04053 0.04921 14 O 0.00005 0.02160 -0.34860 15 O -0.00004 0.01121 0.42262 16 O -0.46625 -0.00324 -0.66670 17 O 0.46620 -0.00324 -0.66672 18 O -0.00080 -0.02225 0.00663 19 O 0.00287 -0.11628 0.40810 20 O -0.05515 -0.00261 -0.03905 21 O 0.05509 -0.00267 -0.03860 22 O -0.01653 0.00089 -0.04055 23 O -0.00062 -0.03466 0.01404 24 O -0.01229 -0.00940 0.00217 25 O 0.01060 -0.00703 -0.00117 26 O -0.00296 0.05240 -0.03315 27 O 0.04250 0.05178 -0.02104 28 O -0.03078 0.04820 -0.02103 29 O 0.00011 0.01217 -0.34724 30 O 0.00003 -0.01148 0.40065 31 O -0.47612 0.00489 -0.66777 32 O 0.47609 0.00488 -0.66776 33 O -0.00066 -0.01733 0.01198 34 O 0.00186 0.07093 0.51963 35 O -0.02123 -0.01387 -0.06590 36 O 0.02125 -0.01395 -0.06562 37 O -0.00760 0.07012 0.12973 38 O -0.00099 -0.01996 0.01712 39 O 0.00618 -0.02187 -0.00924 40 O -0.00739 -0.02135 -0.00853 41 O 0.00216 0.05993 0.03090 42 O -0.00037 0.04921 0.03396 43 O 0.00006 -0.00176 1.52424 44 O 0.00000 0.00146 1.51695 45 O -0.00001 0.00565 1.51196 46 Ru 0.00011 -0.00425 1.64257 47 Ru 0.00001 0.02184 -2.46397 48 Ru -0.00019 0.00570 0.22465 49 Ru -0.00097 0.07236 -0.40296 50 Ru 0.00014 0.00391 0.02262 51 Ru -0.00179 -0.02735 0.00418 52 Ru 0.00216 0.03401 0.01591 53 Ru 0.00147 0.00203 -0.01803 54 Ru 0.00005 0.00219 1.64665 55 Ru 0.00009 0.00192 -2.44214 56 Ru 0.00013 -0.09013 0.31688 57 Ru -0.00088 0.01635 -0.32296 58 Ru -0.00313 -0.01240 -0.00969 59 Ru -0.00165 -0.01943 0.01519 60 Ru 0.00007 0.00275 1.65575 61 Ru -0.00004 -0.02454 -2.46898 62 Ru 0.00005 0.04913 0.30300 63 Ru -0.00078 -0.10750 -0.29122 64 Ru -0.00164 -0.00052 -0.06278 65 Ru -0.00084 -0.01537 0.00298 66 Ru 0.00206 0.02937 -0.11346 67 O -0.00042 0.00042 0.05755 68 Ni -0.00110 0.02611 0.03567 69 Ni 0.00078 -0.01622 0.01106 70 O 0.00459 0.05581 0.04232 71 Ni 0.00051 0.03174 -0.01717 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197616 -0.007635 20.158422 ( 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 -0.001882 0.006793 23.354347 ( 0.0000, 0.0000, 0.0000) 9 O 3.198041 -0.030977 22.774114 ( 0.0000, 0.0000, 0.0000) 10 O 1.249569 1.523613 21.404358 ( 0.0000, 0.0000, 0.0000) 11 O 5.145444 1.523433 21.403401 ( 0.0000, 0.0000, 0.0000) 12 O -0.002624 0.064259 25.743864 ( 0.0000, 0.0000, 0.0000) 13 O 4.398636 1.590544 24.695399 ( 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 3.197720 3.094277 20.167534 ( 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 -0.006288 3.037110 23.315898 ( 0.0000, 0.0000, 0.0000) 23 O 3.197744 3.102980 22.594963 ( 0.0000, 0.0000, 0.0000) 24 O 1.239664 4.647579 21.417688 ( 0.0000, 0.0000, 0.0000) 25 O 5.155495 4.647807 21.416566 ( 0.0000, 0.0000, 0.0000) 26 O -0.003114 3.068537 25.882717 ( 0.0000, 0.0000, 0.0000) 27 O 4.427135 4.678424 24.840362 ( 0.0000, 0.0000, 0.0000) 28 O 1.964617 4.678284 24.840377 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197640 6.216915 20.163321 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003852 6.251652 23.426859 ( 0.0000, 0.0000, 0.0000) 38 O 3.197637 6.213487 22.595471 ( 0.0000, 0.0000, 0.0000) 39 O 1.239563 7.752867 21.422840 ( 0.0000, 0.0000, 0.0000) 40 O 5.155401 7.752917 21.422317 ( 0.0000, 0.0000, 0.0000) 41 O 4.445618 7.732120 24.766598 ( 0.0000, 0.0000, 0.0000) 42 O 1.942612 7.730340 24.761106 ( 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 -0.000243 -0.029194 21.402079 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197582 1.509553 21.469061 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193538 0.018179 24.950896 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003154 1.663193 24.750734 ( 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 -0.000340 3.079829 21.419756 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197751 4.655035 21.419510 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000291 6.192184 21.450798 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197484 7.796813 21.464675 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003273 7.846111 24.594693 ( 0.0000, 0.0000, 0.0000) 67 O 3.180686 0.016798 26.640921 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195455 6.144396 24.552769 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.195331 3.189641 24.566811 ( 0.0000, 0.0000, 2.8000) 70 O 1.989618 1.592407 24.686270 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002110 4.619886 24.584394 ( 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 21:49:25 -2.73 +inf -508.195883 2 1 +5.6321 iter: 2 21:50:26 -3.31 -3.16 -508.680032 3 1 +4.7126 iter: 3 21:51:28 -3.51 -2.29 -508.175153 3 1 +5.3887 iter: 4 21:52:30 -4.17 -3.40 -508.190577 3 1 +5.5464 iter: 5 21:53:32 -4.58 -3.48 -508.194721 3 1 +5.5873 iter: 6 21:54:33 -5.07 -3.57 -508.194690 3 1 +5.5799 iter: 7 21:55:34 -5.55 -3.78 -508.195205 2 1 +5.5667 iter: 8 21:56:36 -5.68 -3.80 -508.194130 2 1 +5.6145 iter: 9 21:57:37 -5.65 -3.45 -508.195284 2 1 +5.5843 iter: 10 21:58:39 -5.83 -3.98 -508.194824 2 1 +5.5773 iter: 11 21:59:40 -5.91 -4.16 -508.195248 2 1 +5.5751 iter: 12 22:00:42 -6.35 -4.23 -508.194407 2 1 +5.5766 iter: 13 22:01:43 -6.50 -4.15 -508.194963 2 1 +5.5751 iter: 14 22:02:45 -6.91 -4.48 -508.194705 2 1 +5.5806 iter: 15 22:03:46 -7.11 -4.26 -508.195318 2 1 +5.5715 iter: 16 22:04:48 -7.31 -4.31 -508.194923 2 1 +5.5748 iter: 17 22:05:49 -7.38 -4.61 -508.195004 2 1 +5.5758 iter: 18 22:06:51 -7.33 -4.71 -508.194987 2 1 +5.5758 iter: 19 22:07:52 -7.65 -4.79 -508.195166 2 1 +5.5753 Converged after 19 iterations. Dipole moment: (-55.225872, -50.407455, -0.186883) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.575252) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003483) 1 O ( 0.000000, 0.000000, 0.026008) 2 O ( 0.000000, 0.000000, -0.012872) 3 O ( 0.000000, 0.000000, -0.012872) 4 O ( 0.000000, 0.000000, -0.013504) 5 O ( 0.000000, 0.000000, 0.005016) 6 O ( 0.000000, 0.000000, -0.001039) 7 O ( 0.000000, 0.000000, -0.001051) 8 O ( 0.000000, 0.000000, -0.011109) 9 O ( 0.000000, 0.000000, -0.011001) 10 O ( 0.000000, 0.000000, -0.000128) 11 O ( 0.000000, 0.000000, 0.000024) 12 O ( 0.000000, 0.000000, 0.084442) 13 O ( 0.000000, 0.000000, 0.021797) 14 O ( 0.000000, 0.000000, -0.003172) 15 O ( 0.000000, 0.000000, 0.023979) 16 O ( 0.000000, 0.000000, -0.012954) 17 O ( 0.000000, 0.000000, -0.012957) 18 O ( 0.000000, 0.000000, -0.002718) 19 O ( 0.000000, 0.000000, -0.001345) 20 O ( 0.000000, 0.000000, -0.001060) 21 O ( 0.000000, 0.000000, -0.001061) 22 O ( 0.000000, 0.000000, 0.095654) 23 O ( 0.000000, 0.000000, 0.052456) 24 O ( 0.000000, 0.000000, -0.000609) 25 O ( 0.000000, 0.000000, -0.000562) 26 O ( 0.000000, 0.000000, 0.223752) 27 O ( 0.000000, 0.000000, 0.069351) 28 O ( 0.000000, 0.000000, 0.069358) 29 O ( 0.000000, 0.000000, -0.004272) 30 O ( 0.000000, 0.000000, 0.024240) 31 O ( 0.000000, 0.000000, -0.013466) 32 O ( 0.000000, 0.000000, -0.013471) 33 O ( 0.000000, 0.000000, -0.003962) 34 O ( 0.000000, 0.000000, -0.000093) 35 O ( 0.000000, 0.000000, -0.001199) 36 O ( 0.000000, 0.000000, -0.001206) 37 O ( 0.000000, 0.000000, 0.011186) 38 O ( 0.000000, 0.000000, 0.049176) 39 O ( 0.000000, 0.000000, 0.001514) 40 O ( 0.000000, 0.000000, 0.001580) 41 O ( 0.000000, 0.000000, 0.013097) 42 O ( 0.000000, 0.000000, 0.013147) 43 O ( 0.000000, 0.000000, 0.143237) 44 O ( 0.000000, 0.000000, 0.141890) 45 O ( 0.000000, 0.000000, 0.143898) 46 Ru ( 0.000000, 0.000000, -0.190796) 47 Ru ( 0.000000, 0.000000, 0.587087) 48 Ru ( 0.000000, 0.000000, -0.087637) 49 Ru ( 0.000000, 0.000000, 0.061292) 50 Ru ( 0.000000, 0.000000, -0.009016) 51 Ru ( 0.000000, 0.000000, 0.020136) 52 Ru ( 0.000000, 0.000000, 0.007869) 53 Ru ( 0.000000, 0.000000, 0.825659) 54 Ru ( 0.000000, 0.000000, -0.196261) 55 Ru ( 0.000000, 0.000000, 0.581702) 56 Ru ( 0.000000, 0.000000, -0.078720) 57 Ru ( 0.000000, 0.000000, 0.053116) 58 Ru ( 0.000000, 0.000000, -0.152082) 59 Ru ( 0.000000, 0.000000, -0.109154) 60 Ru ( 0.000000, 0.000000, -0.201663) 61 Ru ( 0.000000, 0.000000, 0.596897) 62 Ru ( 0.000000, 0.000000, -0.074569) 63 Ru ( 0.000000, 0.000000, 0.008417) 64 Ru ( 0.000000, 0.000000, 0.062803) 65 Ru ( 0.000000, 0.000000, -0.044539) 66 Ru ( 0.000000, 0.000000, -0.172034) 67 O ( 0.000000, 0.000000, 0.003544) 68 Ni ( 0.000000, 0.000000, 0.796560) 69 Ni ( 0.000000, 0.000000, 0.814663) 70 O ( 0.000000, 0.000000, 0.022249) 71 Ni ( 0.000000, 0.000000, 0.839883) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +383.272459 Potential: -533.219618 External: +0.000000 XC: -380.694046 Entropy (-ST): -1.563641 Local: +23.227861 -------------------------- Free energy: -508.976986 Extrapolated: -508.195166 Dipole-layer corrected work functions: 5.647382, 6.214369 eV Spin contamination: 1.729505 electrons Fermi level: -5.93088 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11675 0.28838 -5.85485 0.10620 0 335 -6.05753 0.26005 -5.80263 0.07238 0 336 -6.00035 0.22234 -5.80249 0.07230 0 337 -5.99466 0.21809 -5.77153 0.05630 1 334 -6.13104 0.29365 -5.84902 0.10203 1 335 -6.08257 0.27336 -5.79723 0.06936 1 336 -6.05013 0.25573 -5.73186 0.04008 1 337 -5.99537 0.21863 -5.69546 0.02891 No gap Forces in eV/Ang: 0 O 0.00006 -0.03276 -0.31696 1 O 0.00013 0.00331 0.45652 2 O -0.46583 -0.00261 -0.66849 3 O 0.46578 -0.00262 -0.66849 4 O -0.00080 -0.01652 -0.01254 5 O 0.00090 -0.00218 0.21584 6 O -0.01134 0.00204 -0.05971 7 O 0.01140 0.00229 -0.05931 8 O 0.00081 0.02192 -0.00361 9 O -0.00090 0.05991 0.01591 10 O -0.02504 -0.01667 -0.00789 11 O 0.02116 -0.02050 -0.01614 12 O 0.00402 -0.00922 -0.02483 13 O -0.00091 0.01011 0.04996 14 O 0.00005 0.01958 -0.35068 15 O -0.00005 0.01182 0.42654 16 O -0.46576 -0.00354 -0.66755 17 O 0.46571 -0.00353 -0.66756 18 O -0.00099 -0.02962 0.00105 19 O 0.00318 -0.11800 0.38894 20 O -0.05494 -0.00336 -0.03875 21 O 0.05484 -0.00343 -0.03833 22 O -0.01230 0.00562 -0.03613 23 O 0.00116 -0.03419 0.00591 24 O -0.01283 0.00780 0.00101 25 O 0.01126 0.00979 -0.00335 26 O -0.00186 0.03862 -0.05065 27 O 0.03525 0.04619 -0.02060 28 O -0.02899 0.04530 -0.02323 29 O 0.00011 0.01111 -0.34775 30 O 0.00004 -0.01085 0.40345 31 O -0.47569 0.00491 -0.66864 32 O 0.47567 0.00488 -0.66863 33 O -0.00082 -0.01793 0.00630 34 O 0.00175 0.06024 0.51525 35 O -0.02117 -0.01496 -0.06553 36 O 0.02109 -0.01506 -0.06535 37 O -0.00509 0.06341 0.11460 38 O 0.00027 -0.01963 0.02222 39 O 0.00742 -0.00867 -0.00188 40 O -0.00846 -0.00791 -0.00282 41 O 0.00456 0.04626 0.02856 42 O 0.00049 0.05136 0.02206 43 O 0.00007 -0.00142 1.52278 44 O 0.00001 0.00147 1.51532 45 O -0.00001 0.00567 1.51035 46 Ru 0.00011 -0.00378 1.64027 47 Ru 0.00001 0.02198 -2.46499 48 Ru -0.00022 0.00487 0.23502 49 Ru -0.00098 0.07230 -0.40795 50 Ru 0.00041 -0.00545 0.01206 51 Ru -0.00168 -0.02566 -0.02564 52 Ru 0.00269 0.02331 0.02820 53 Ru -0.00162 0.00176 0.01197 54 Ru 0.00005 0.00190 1.64433 55 Ru 0.00009 0.00156 -2.44263 56 Ru 0.00018 -0.09218 0.33044 57 Ru -0.00078 0.02191 -0.32952 58 Ru -0.00449 -0.00004 -0.02160 59 Ru -0.00108 -0.03187 0.01322 60 Ru 0.00005 0.00251 1.65330 61 Ru -0.00007 -0.02461 -2.46954 62 Ru 0.00004 0.04624 0.31107 63 Ru -0.00052 -0.10589 -0.29382 64 Ru -0.00220 0.01944 -0.04290 65 Ru -0.00067 -0.00680 0.00120 66 Ru 0.00160 0.00124 -0.04838 67 O 0.00812 0.00607 0.03750 68 Ni -0.00065 0.01748 0.03649 69 Ni 0.00072 -0.00672 0.01059 70 O -0.01177 0.03188 0.04829 71 Ni -0.00068 0.03144 0.00711 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197557 -0.009863 20.159536 ( 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 -0.001606 0.007970 23.351929 ( 0.0000, 0.0000, 0.0000) 9 O 3.197915 -0.034777 22.778364 ( 0.0000, 0.0000, 0.0000) 10 O 1.249965 1.520607 21.398218 ( 0.0000, 0.0000, 0.0000) 11 O 5.144622 1.520175 21.396728 ( 0.0000, 0.0000, 0.0000) 12 O -0.002620 0.073240 25.738610 ( 0.0000, 0.0000, 0.0000) 13 O 4.397055 1.595572 24.701134 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197668 3.092682 20.169364 ( 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 -0.008346 3.034912 23.309977 ( 0.0000, 0.0000, 0.0000) 23 O 3.197640 3.099905 22.598278 ( 0.0000, 0.0000, 0.0000) 24 O 1.239898 4.644287 21.419111 ( 0.0000, 0.0000, 0.0000) 25 O 5.154835 4.644715 21.417777 ( 0.0000, 0.0000, 0.0000) 26 O -0.003541 3.074648 25.882992 ( 0.0000, 0.0000, 0.0000) 27 O 4.427387 4.680507 24.840233 ( 0.0000, 0.0000, 0.0000) 28 O 1.964756 4.679982 24.840736 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197563 6.215122 20.164524 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004281 6.255361 23.426127 ( 0.0000, 0.0000, 0.0000) 38 O 3.197427 6.211868 22.598874 ( 0.0000, 0.0000, 0.0000) 39 O 1.239334 7.750515 21.421764 ( 0.0000, 0.0000, 0.0000) 40 O 5.155374 7.750551 21.421499 ( 0.0000, 0.0000, 0.0000) 41 O 4.447110 7.739251 24.773477 ( 0.0000, 0.0000, 0.0000) 42 O 1.941026 7.736854 24.768289 ( 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 -0.000357 -0.031605 21.399019 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197389 1.505970 21.471614 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193593 0.024519 24.959911 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003169 1.670825 24.748751 ( 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 -0.000727 3.076601 21.414652 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197574 4.652221 21.422704 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000480 6.189251 21.449069 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197334 7.794444 21.467177 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003316 7.854450 24.589309 ( 0.0000, 0.0000, 0.0000) 67 O 3.180105 0.014657 26.650039 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195390 6.148952 24.556054 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.195628 3.192756 24.571421 ( 0.0000, 0.0000, 2.8000) 70 O 1.991045 1.598879 24.691167 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001849 4.621017 24.579576 ( 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 22:10:08 -2.36 +inf -508.220121 3 1 +5.6965 iter: 2 22:11:10 -2.70 -2.81 -511.317555 3 1 +3.6613 iter: 3 22:12:11 -2.78 -1.88 -508.110717 2 1 +5.0148 iter: 4 22:13:13 -3.46 -3.17 -508.181210 3 1 +5.4081 iter: 5 22:14:14 -3.85 -3.36 -508.195841 3 1 +5.5712 iter: 6 22:15:16 -4.25 -3.25 -508.196872 3 1 +5.5707 iter: 7 22:16:17 -4.81 -3.54 -508.198690 2 1 +5.5485 iter: 8 22:17:19 -5.33 -3.59 -508.196750 2 1 +5.5733 iter: 9 22:18:20 -5.62 -3.60 -508.197719 2 1 +5.5727 iter: 10 22:19:22 -5.47 -3.76 -508.197499 2 1 +5.5672 iter: 11 22:20:23 -5.45 -3.96 -508.198145 2 1 +5.5688 iter: 12 22:21:25 -5.96 -3.98 -508.197186 3 1 +5.5683 iter: 13 22:22:26 -6.03 -3.95 -508.198819 2 1 +5.5534 iter: 14 22:23:28 -6.35 -3.88 -508.197208 2 1 +5.5727 iter: 15 22:24:29 -6.69 -4.07 -508.197843 2 1 +5.5700 iter: 16 22:25:31 -7.08 -4.36 -508.197913 2 1 +5.5675 iter: 17 22:26:33 -7.13 -4.40 -508.197878 2 1 +5.5695 iter: 18 22:27:34 -6.89 -4.50 -508.197708 2 1 +5.5719 iter: 19 22:28:36 -7.13 -4.48 -508.198203 2 1 +5.5683 iter: 20 22:29:37 -7.21 -4.54 -508.197825 2 1 +5.5734 iter: 21 22:30:38 -7.35 -4.49 -508.198003 2 1 +5.5718 iter: 22 22:31:40 -7.59 -4.85 -508.198068 2 1 +5.5711 Converged after 22 iterations. Dipole moment: (-55.051665, -50.476090, -0.186409) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.569827) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003531) 1 O ( 0.000000, 0.000000, 0.025940) 2 O ( 0.000000, 0.000000, -0.012832) 3 O ( 0.000000, 0.000000, -0.012833) 4 O ( 0.000000, 0.000000, -0.013722) 5 O ( 0.000000, 0.000000, 0.004982) 6 O ( 0.000000, 0.000000, -0.001040) 7 O ( 0.000000, 0.000000, -0.001060) 8 O ( 0.000000, 0.000000, -0.011498) 9 O ( 0.000000, 0.000000, -0.010833) 10 O ( 0.000000, 0.000000, -0.000230) 11 O ( 0.000000, 0.000000, -0.000013) 12 O ( 0.000000, 0.000000, 0.083259) 13 O ( 0.000000, 0.000000, 0.021632) 14 O ( 0.000000, 0.000000, -0.003248) 15 O ( 0.000000, 0.000000, 0.023957) 16 O ( 0.000000, 0.000000, -0.012925) 17 O ( 0.000000, 0.000000, -0.012928) 18 O ( 0.000000, 0.000000, -0.002955) 19 O ( 0.000000, 0.000000, -0.001546) 20 O ( 0.000000, 0.000000, -0.001050) 21 O ( 0.000000, 0.000000, -0.001054) 22 O ( 0.000000, 0.000000, 0.095821) 23 O ( 0.000000, 0.000000, 0.052250) 24 O ( 0.000000, 0.000000, -0.000525) 25 O ( 0.000000, 0.000000, -0.000459) 26 O ( 0.000000, 0.000000, 0.226301) 27 O ( 0.000000, 0.000000, 0.069779) 28 O ( 0.000000, 0.000000, 0.069905) 29 O ( 0.000000, 0.000000, -0.004326) 30 O ( 0.000000, 0.000000, 0.024202) 31 O ( 0.000000, 0.000000, -0.013445) 32 O ( 0.000000, 0.000000, -0.013451) 33 O ( 0.000000, 0.000000, -0.004042) 34 O ( 0.000000, 0.000000, -0.000179) 35 O ( 0.000000, 0.000000, -0.001193) 36 O ( 0.000000, 0.000000, -0.001203) 37 O ( 0.000000, 0.000000, 0.011233) 38 O ( 0.000000, 0.000000, 0.049283) 39 O ( 0.000000, 0.000000, 0.001509) 40 O ( 0.000000, 0.000000, 0.001595) 41 O ( 0.000000, 0.000000, 0.012968) 42 O ( 0.000000, 0.000000, 0.013030) 43 O ( 0.000000, 0.000000, 0.142980) 44 O ( 0.000000, 0.000000, 0.141666) 45 O ( 0.000000, 0.000000, 0.143633) 46 Ru ( 0.000000, 0.000000, -0.190476) 47 Ru ( 0.000000, 0.000000, 0.586009) 48 Ru ( 0.000000, 0.000000, -0.087442) 49 Ru ( 0.000000, 0.000000, 0.060706) 50 Ru ( 0.000000, 0.000000, -0.006453) 51 Ru ( 0.000000, 0.000000, 0.018830) 52 Ru ( 0.000000, 0.000000, 0.006150) 53 Ru ( 0.000000, 0.000000, 0.828936) 54 Ru ( 0.000000, 0.000000, -0.195932) 55 Ru ( 0.000000, 0.000000, 0.580713) 56 Ru ( 0.000000, 0.000000, -0.079057) 57 Ru ( 0.000000, 0.000000, 0.053656) 58 Ru ( 0.000000, 0.000000, -0.151484) 59 Ru ( 0.000000, 0.000000, -0.108289) 60 Ru ( 0.000000, 0.000000, -0.201842) 61 Ru ( 0.000000, 0.000000, 0.595799) 62 Ru ( 0.000000, 0.000000, -0.074707) 63 Ru ( 0.000000, 0.000000, 0.007328) 64 Ru ( 0.000000, 0.000000, 0.060786) 65 Ru ( 0.000000, 0.000000, -0.046359) 66 Ru ( 0.000000, 0.000000, -0.178753) 67 O ( 0.000000, 0.000000, 0.002494) 68 Ni ( 0.000000, 0.000000, 0.805372) 69 Ni ( 0.000000, 0.000000, 0.803250) 70 O ( 0.000000, 0.000000, 0.022238) 71 Ni ( 0.000000, 0.000000, 0.848425) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +383.374610 Potential: -533.315180 External: +0.000000 XC: -380.705993 Entropy (-ST): -1.563093 Local: +23.230041 -------------------------- Free energy: -508.979615 Extrapolated: -508.198068 Dipole-layer corrected work functions: 5.647312, 6.212862 eV Spin contamination: 1.737386 electrons Fermi level: -5.93009 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11649 0.28859 -5.85531 0.10710 0 335 -6.06379 0.26400 -5.80221 0.07259 0 336 -6.00024 0.22284 -5.80157 0.07223 0 337 -5.99606 0.21973 -5.77094 0.05639 1 334 -6.13336 0.29473 -5.84890 0.10249 1 335 -6.08153 0.27324 -5.79681 0.06957 1 336 -6.04845 0.25520 -5.72969 0.03960 1 337 -5.99138 0.21620 -5.69552 0.02914 No gap Forces in eV/Ang: 0 O 0.00000 -0.03505 -0.31575 1 O 0.00015 0.00372 0.46062 2 O -0.46567 -0.00266 -0.66820 3 O 0.46562 -0.00267 -0.66819 4 O -0.00129 -0.02093 -0.02211 5 O 0.00074 -0.02030 0.18388 6 O -0.01269 0.00097 -0.05672 7 O 0.01272 0.00128 -0.05637 8 O -0.00050 0.07386 -0.03626 9 O -0.00082 0.09207 0.00353 10 O -0.03080 -0.01571 0.00270 11 O 0.02837 -0.02114 0.00334 12 O 0.00265 -0.04605 0.00802 13 O 0.00399 -0.01343 0.05515 14 O 0.00004 0.01685 -0.35023 15 O -0.00006 0.01298 0.43086 16 O -0.46563 -0.00343 -0.66722 17 O 0.46558 -0.00342 -0.66723 18 O -0.00141 -0.03680 -0.00456 19 O 0.00355 -0.11786 0.35516 20 O -0.05584 -0.00463 -0.03716 21 O 0.05566 -0.00470 -0.03683 22 O 0.00131 0.00444 -0.00918 23 O 0.00268 -0.04161 0.00263 24 O -0.01327 0.03009 -0.00392 25 O 0.00977 0.03056 -0.00816 26 O 0.00296 0.02466 -0.05229 27 O 0.03212 0.04022 -0.01704 28 O -0.03335 0.04370 -0.02280 29 O 0.00009 0.00974 -0.34676 30 O 0.00005 -0.00987 0.40694 31 O -0.47571 0.00463 -0.66831 32 O 0.47572 0.00458 -0.66829 33 O -0.00120 -0.01816 0.00763 34 O 0.00152 0.04505 0.51037 35 O -0.02206 -0.01688 -0.06430 36 O 0.02185 -0.01700 -0.06437 37 O -0.00087 0.04170 0.08289 38 O 0.00078 -0.01902 0.03116 39 O 0.01117 0.00197 0.00615 40 O -0.01211 0.00313 0.00289 41 O 0.01595 -0.00775 0.03180 42 O -0.02276 0.01612 0.01890 43 O 0.00008 -0.00124 1.52246 44 O 0.00002 0.00181 1.51464 45 O -0.00001 0.00595 1.50996 46 Ru 0.00010 -0.00418 1.64067 47 Ru -0.00000 0.02179 -2.46423 48 Ru -0.00022 0.00104 0.24922 49 Ru -0.00098 0.07047 -0.41890 50 Ru 0.00048 0.00027 0.00634 51 Ru -0.00159 -0.02018 -0.04380 52 Ru 0.00154 0.01741 0.00363 53 Ru -0.00332 -0.02017 0.02348 54 Ru 0.00006 0.00205 1.64446 55 Ru 0.00008 0.00206 -2.44153 56 Ru 0.00023 -0.09497 0.34956 57 Ru -0.00059 0.02999 -0.34038 58 Ru -0.00431 0.01504 -0.01377 59 Ru -0.00100 -0.02562 0.00789 60 Ru 0.00002 0.00262 1.65384 61 Ru -0.00013 -0.02540 -2.46901 62 Ru 0.00002 0.04220 0.32656 63 Ru -0.00011 -0.10279 -0.29900 64 Ru -0.00210 0.04013 -0.02083 65 Ru -0.00063 0.00051 -0.00106 66 Ru 0.00236 -0.07833 0.03674 67 O 0.02599 0.00541 0.06858 68 Ni 0.00027 0.01302 0.03121 69 Ni -0.00054 0.00080 0.00123 70 O -0.02684 -0.00015 0.05068 71 Ni -0.00260 0.04562 0.03699 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197521 -0.010758 20.159428 ( 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 -0.001559 0.009163 23.351000 ( 0.0000, 0.0000, 0.0000) 9 O 3.197868 -0.034183 22.779460 ( 0.0000, 0.0000, 0.0000) 10 O 1.249493 1.519629 21.396812 ( 0.0000, 0.0000, 0.0000) 11 O 5.144949 1.519044 21.395200 ( 0.0000, 0.0000, 0.0000) 12 O -0.002588 0.074586 25.737532 ( 0.0000, 0.0000, 0.0000) 13 O 4.396722 1.596632 24.703464 ( 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 3.197632 3.091667 20.169730 ( 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 -0.008834 3.034520 23.308420 ( 0.0000, 0.0000, 0.0000) 23 O 3.197658 3.098459 22.599109 ( 0.0000, 0.0000, 0.0000) 24 O 1.239702 4.643997 21.419380 ( 0.0000, 0.0000, 0.0000) 25 O 5.154873 4.644484 21.417922 ( 0.0000, 0.0000, 0.0000) 26 O -0.003595 3.076537 25.882109 ( 0.0000, 0.0000, 0.0000) 27 O 4.428037 4.681742 24.839864 ( 0.0000, 0.0000, 0.0000) 28 O 1.964217 4.681177 24.840385 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197525 6.214374 20.164946 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004411 6.257046 23.427654 ( 0.0000, 0.0000, 0.0000) 38 O 3.197389 6.211137 22.600211 ( 0.0000, 0.0000, 0.0000) 39 O 1.239483 7.749955 21.421596 ( 0.0000, 0.0000, 0.0000) 40 O 5.155149 7.750006 21.421339 ( 0.0000, 0.0000, 0.0000) 41 O 4.447694 7.740878 24.775648 ( 0.0000, 0.0000, 0.0000) 42 O 1.940299 7.738699 24.770349 ( 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 -0.000374 -0.032140 21.398489 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197315 1.504755 21.471490 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193637 0.026292 24.962152 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003224 1.672286 24.748610 ( 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 -0.000893 3.076082 21.413262 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197514 4.651097 21.423606 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000560 6.189213 21.448193 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197287 7.793885 21.467760 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003278 7.855405 24.588217 ( 0.0000, 0.0000, 0.0000) 67 O 3.180386 0.014240 26.653339 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195376 6.150276 24.557410 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.195688 3.193428 24.572522 ( 0.0000, 0.0000, 2.8000) 70 O 1.990960 1.600518 24.693213 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001830 4.622074 24.579007 ( 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 22:33:55 -3.53 +inf -508.199814 2 1 +5.6215 iter: 2 22:34:57 -3.85 -3.32 -508.453646 2 1 +4.9791 iter: 3 22:35:58 -3.87 -2.43 -508.186663 2 1 +5.4595 iter: 4 22:37:00 -4.53 -3.43 -508.198171 3 1 +5.5615 iter: 5 22:38:02 -4.96 -3.60 -508.198468 3 1 +5.5819 iter: 6 22:39:04 -5.44 -3.85 -508.199367 2 1 +5.5779 iter: 7 22:40:06 -6.00 -4.06 -508.199452 2 1 +5.5700 iter: 8 22:41:07 -6.36 -4.19 -508.198831 2 1 +5.5845 iter: 9 22:42:09 -6.38 -3.92 -508.199805 2 1 +5.5719 iter: 10 22:43:11 -6.44 -4.26 -508.199430 2 1 +5.5707 iter: 11 22:44:13 -6.62 -4.53 -508.199385 2 1 +5.5705 iter: 12 22:45:15 -6.94 -4.55 -508.199617 2 1 +5.5708 iter: 13 22:46:16 -7.24 -4.55 -508.199431 2 1 +5.5714 iter: 14 22:47:18 -7.63 -4.82 -508.199349 2 1 +5.5735 Converged after 14 iterations. Dipole moment: (-55.007069, -50.651654, -0.186510) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.570582) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003586) 1 O ( 0.000000, 0.000000, 0.025951) 2 O ( 0.000000, 0.000000, -0.012918) 3 O ( 0.000000, 0.000000, -0.012919) 4 O ( 0.000000, 0.000000, -0.013824) 5 O ( 0.000000, 0.000000, 0.005007) 6 O ( 0.000000, 0.000000, -0.001039) 7 O ( 0.000000, 0.000000, -0.001061) 8 O ( 0.000000, 0.000000, -0.011637) 9 O ( 0.000000, 0.000000, -0.010896) 10 O ( 0.000000, 0.000000, -0.000237) 11 O ( 0.000000, 0.000000, -0.000009) 12 O ( 0.000000, 0.000000, 0.083359) 13 O ( 0.000000, 0.000000, 0.021521) 14 O ( 0.000000, 0.000000, -0.003311) 15 O ( 0.000000, 0.000000, 0.023970) 16 O ( 0.000000, 0.000000, -0.013014) 17 O ( 0.000000, 0.000000, -0.013017) 18 O ( 0.000000, 0.000000, -0.002994) 19 O ( 0.000000, 0.000000, -0.001591) 20 O ( 0.000000, 0.000000, -0.001049) 21 O ( 0.000000, 0.000000, -0.001054) 22 O ( 0.000000, 0.000000, 0.096022) 23 O ( 0.000000, 0.000000, 0.052051) 24 O ( 0.000000, 0.000000, -0.000511) 25 O ( 0.000000, 0.000000, -0.000441) 26 O ( 0.000000, 0.000000, 0.227325) 27 O ( 0.000000, 0.000000, 0.070015) 28 O ( 0.000000, 0.000000, 0.070143) 29 O ( 0.000000, 0.000000, -0.004390) 30 O ( 0.000000, 0.000000, 0.024204) 31 O ( 0.000000, 0.000000, -0.013539) 32 O ( 0.000000, 0.000000, -0.013544) 33 O ( 0.000000, 0.000000, -0.004086) 34 O ( 0.000000, 0.000000, -0.000193) 35 O ( 0.000000, 0.000000, -0.001195) 36 O ( 0.000000, 0.000000, -0.001206) 37 O ( 0.000000, 0.000000, 0.011077) 38 O ( 0.000000, 0.000000, 0.049453) 39 O ( 0.000000, 0.000000, 0.001535) 40 O ( 0.000000, 0.000000, 0.001626) 41 O ( 0.000000, 0.000000, 0.012888) 42 O ( 0.000000, 0.000000, 0.012941) 43 O ( 0.000000, 0.000000, 0.143272) 44 O ( 0.000000, 0.000000, 0.141914) 45 O ( 0.000000, 0.000000, 0.143904) 46 Ru ( 0.000000, 0.000000, -0.191338) 47 Ru ( 0.000000, 0.000000, 0.587029) 48 Ru ( 0.000000, 0.000000, -0.087489) 49 Ru ( 0.000000, 0.000000, 0.060633) 50 Ru ( 0.000000, 0.000000, -0.005091) 51 Ru ( 0.000000, 0.000000, 0.017924) 52 Ru ( 0.000000, 0.000000, 0.005826) 53 Ru ( 0.000000, 0.000000, 0.832033) 54 Ru ( 0.000000, 0.000000, -0.196779) 55 Ru ( 0.000000, 0.000000, 0.581608) 56 Ru ( 0.000000, 0.000000, -0.079415) 57 Ru ( 0.000000, 0.000000, 0.054085) 58 Ru ( 0.000000, 0.000000, -0.151666) 59 Ru ( 0.000000, 0.000000, -0.107938) 60 Ru ( 0.000000, 0.000000, -0.202887) 61 Ru ( 0.000000, 0.000000, 0.596888) 62 Ru ( 0.000000, 0.000000, -0.074929) 63 Ru ( 0.000000, 0.000000, 0.006845) 64 Ru ( 0.000000, 0.000000, 0.060360) 65 Ru ( 0.000000, 0.000000, -0.047395) 66 Ru ( 0.000000, 0.000000, -0.182345) 67 O ( 0.000000, 0.000000, 0.002523) 68 Ni ( 0.000000, 0.000000, 0.809583) 69 Ni ( 0.000000, 0.000000, 0.799195) 70 O ( 0.000000, 0.000000, 0.022188) 71 Ni ( 0.000000, 0.000000, 0.851698) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +383.273755 Potential: -533.240192 External: +0.000000 XC: -380.684759 Entropy (-ST): -1.563038 Local: +23.233366 -------------------------- Free energy: -508.980868 Extrapolated: -508.199349 Dipole-layer corrected work functions: 5.647576, 6.213431 eV Spin contamination: 1.746168 electrons Fermi level: -5.93050 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11680 0.28855 -5.85601 0.10731 0 335 -6.06576 0.26485 -5.80221 0.07235 0 336 -6.00080 0.22295 -5.80193 0.07219 0 337 -5.99703 0.22015 -5.77119 0.05631 1 334 -6.13463 0.29502 -5.84954 0.10266 1 335 -6.08182 0.27318 -5.79682 0.06934 1 336 -6.04888 0.25521 -5.72947 0.03938 1 337 -5.99156 0.21603 -5.69581 0.02910 No gap Forces in eV/Ang: 0 O -0.00003 -0.03595 -0.31509 1 O 0.00015 0.00410 0.46090 2 O -0.46609 -0.00251 -0.66818 3 O 0.46604 -0.00252 -0.66816 4 O -0.00144 -0.02195 -0.02042 5 O 0.00084 -0.02900 0.17405 6 O -0.01292 0.00092 -0.05820 7 O 0.01296 0.00117 -0.05789 8 O -0.00156 0.06400 -0.03361 9 O -0.00146 0.07523 -0.00593 10 O -0.02083 -0.01131 0.01103 11 O 0.01843 -0.01640 0.01262 12 O 0.00227 -0.04583 0.01641 13 O 0.00363 -0.00510 0.05855 14 O 0.00002 0.01684 -0.34893 15 O -0.00005 0.01323 0.43060 16 O -0.46607 -0.00345 -0.66724 17 O 0.46602 -0.00344 -0.66725 18 O -0.00148 -0.03136 -0.00399 19 O 0.00331 -0.11508 0.34368 20 O -0.05627 -0.00536 -0.03619 21 O 0.05611 -0.00541 -0.03596 22 O 0.00483 0.00042 0.00664 23 O 0.00231 -0.04062 -0.00244 24 O -0.01043 0.03041 -0.00237 25 O 0.00619 0.03090 -0.00691 26 O 0.00414 0.02396 -0.05269 27 O 0.01649 0.02802 -0.01398 28 O -0.01997 0.03274 -0.02039 29 O 0.00006 0.00939 -0.34680 30 O 0.00006 -0.00988 0.40742 31 O -0.47620 0.00447 -0.66833 32 O 0.47622 0.00443 -0.66830 33 O -0.00132 -0.01646 0.01120 34 O 0.00140 0.04199 0.50492 35 O -0.02216 -0.01807 -0.06494 36 O 0.02192 -0.01815 -0.06517 37 O -0.00059 0.02004 0.03819 38 O 0.00024 -0.01030 0.03186 39 O 0.01268 0.00636 0.01264 40 O -0.01358 0.00772 0.00909 41 O 0.01127 -0.00800 0.02723 42 O -0.01922 0.00411 0.01617 43 O 0.00007 -0.00112 1.52282 44 O 0.00003 0.00212 1.51506 45 O -0.00001 0.00600 1.51040 46 Ru 0.00009 -0.00433 1.64055 47 Ru -0.00001 0.02207 -2.46509 48 Ru -0.00022 -0.00179 0.24628 49 Ru -0.00095 0.06960 -0.42611 50 Ru 0.00025 -0.00482 0.01057 51 Ru -0.00152 -0.01256 -0.02742 52 Ru -0.00400 0.00871 0.03354 53 Ru -0.00468 -0.02575 0.01065 54 Ru 0.00005 0.00222 1.64405 55 Ru 0.00006 0.00202 -2.44257 56 Ru 0.00025 -0.09521 0.35177 57 Ru -0.00053 0.02968 -0.34429 58 Ru -0.00255 0.02046 0.00398 59 Ru -0.00168 -0.01557 0.01040 60 Ru 0.00001 0.00255 1.65403 61 Ru -0.00015 -0.02573 -2.47023 62 Ru 0.00003 0.04057 0.33189 63 Ru -0.00002 -0.10050 -0.30276 64 Ru -0.00137 0.03361 0.00861 65 Ru -0.00059 -0.00194 0.01171 66 Ru -0.00007 -0.05729 0.05143 67 O 0.03087 0.00321 0.02654 68 Ni -0.00003 0.01687 0.02165 69 Ni -0.00176 0.01277 -0.00368 70 O -0.02415 -0.00321 0.04786 71 Ni -0.00237 0.04127 0.03134 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197407 -0.013179 20.158650 ( 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 -0.001515 0.012176 23.349476 ( 0.0000, 0.0000, 0.0000) 9 O 3.197719 -0.030720 22.781077 ( 0.0000, 0.0000, 0.0000) 10 O 1.247870 1.517698 21.394737 ( 0.0000, 0.0000, 0.0000) 11 O 5.146216 1.516674 21.392909 ( 0.0000, 0.0000, 0.0000) 12 O -0.002529 0.074548 25.736198 ( 0.0000, 0.0000, 0.0000) 13 O 4.396270 1.598933 24.709782 ( 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 3.197514 3.088697 20.170251 ( 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 -0.009615 3.034419 23.306307 ( 0.0000, 0.0000, 0.0000) 23 O 3.197761 3.094358 22.600413 ( 0.0000, 0.0000, 0.0000) 24 O 1.239037 4.644388 21.419631 ( 0.0000, 0.0000, 0.0000) 25 O 5.155113 4.645012 21.417761 ( 0.0000, 0.0000, 0.0000) 26 O -0.003556 3.080834 25.878411 ( 0.0000, 0.0000, 0.0000) 27 O 4.429136 4.684742 24.838506 ( 0.0000, 0.0000, 0.0000) 28 O 1.963234 4.684285 24.838782 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197412 6.212515 20.166153 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004699 6.260669 23.431541 ( 0.0000, 0.0000, 0.0000) 38 O 3.197337 6.209444 22.603662 ( 0.0000, 0.0000, 0.0000) 39 O 1.240221 7.749511 21.421667 ( 0.0000, 0.0000, 0.0000) 40 O 5.154250 7.749629 21.421315 ( 0.0000, 0.0000, 0.0000) 41 O 4.448448 7.744043 24.779898 ( 0.0000, 0.0000, 0.0000) 42 O 1.939065 7.742392 24.774118 ( 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 -0.000398 -0.033193 21.398675 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197128 1.502090 21.470551 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193540 0.029573 24.967564 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003478 1.673821 24.748088 ( 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 -0.001266 3.076084 21.411378 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197343 4.648537 21.425568 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000740 6.190277 21.446631 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197186 7.792701 21.469359 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003217 7.855232 24.588100 ( 0.0000, 0.0000, 0.0000) 67 O 3.181892 0.013615 26.659644 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195338 6.153554 24.560629 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.195725 3.194790 24.574037 ( 0.0000, 0.0000, 2.8000) 70 O 1.990031 1.603866 24.698603 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001862 4.625948 24.579463 ( 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 22:49:33 -2.89 +inf -508.269334 2 1 +5.3128 iter: 2 22:50:35 -2.73 -2.75 -513.839916 3 1 +4.5406 iter: 3 22:51:36 -2.74 -1.70 -508.125753 3 1 +5.3639 iter: 4 22:52:38 -3.27 -2.99 -508.199564 2 1 +5.4197 iter: 5 22:53:40 -3.73 -3.25 -508.198714 3 1 +5.5146 iter: 6 22:54:41 -4.25 -3.65 -508.200444 2 1 +5.5737 iter: 7 22:55:43 -4.79 -3.50 -508.200508 3 1 +5.5990 iter: 8 22:56:44 -5.24 -3.42 -508.201164 2 1 +5.5874 iter: 9 22:57:46 -5.32 -3.63 -508.203600 2 1 +5.5473 iter: 10 22:58:48 -5.67 -3.65 -508.202351 2 1 +5.5466 iter: 11 22:59:50 -5.69 -3.80 -508.202992 2 1 +5.5430 iter: 12 23:00:52 -5.96 -3.72 -508.202288 2 1 +5.5573 iter: 13 23:01:54 -6.13 -3.98 -508.202420 2 1 +5.5492 iter: 14 23:02:56 -6.11 -3.86 -508.201534 2 1 +5.5602 iter: 15 23:03:58 -6.73 -4.28 -508.201959 2 1 +5.5595 iter: 16 23:05:00 -6.59 -4.21 -508.201129 2 1 +5.5708 iter: 17 23:06:02 -6.89 -4.25 -508.201770 2 1 +5.5657 iter: 18 23:07:04 -7.08 -4.44 -508.201573 2 1 +5.5685 iter: 19 23:08:06 -7.20 -4.59 -508.201676 2 1 +5.5658 iter: 20 23:09:08 -7.32 -4.51 -508.201585 2 1 +5.5689 iter: 21 23:10:10 -7.54 -4.68 -508.201701 2 1 +5.5686 Converged after 21 iterations. Dipole moment: (-54.922621, -51.072058, -0.187298) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.567136) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003608) 1 O ( 0.000000, 0.000000, 0.025939) 2 O ( 0.000000, 0.000000, -0.012994) 3 O ( 0.000000, 0.000000, -0.012994) 4 O ( 0.000000, 0.000000, -0.013905) 5 O ( 0.000000, 0.000000, 0.005009) 6 O ( 0.000000, 0.000000, -0.001033) 7 O ( 0.000000, 0.000000, -0.001058) 8 O ( 0.000000, 0.000000, -0.011470) 9 O ( 0.000000, 0.000000, -0.010857) 10 O ( 0.000000, 0.000000, -0.000253) 11 O ( 0.000000, 0.000000, -0.000013) 12 O ( 0.000000, 0.000000, 0.083493) 13 O ( 0.000000, 0.000000, 0.021841) 14 O ( 0.000000, 0.000000, -0.003355) 15 O ( 0.000000, 0.000000, 0.023964) 16 O ( 0.000000, 0.000000, -0.013096) 17 O ( 0.000000, 0.000000, -0.013100) 18 O ( 0.000000, 0.000000, -0.002943) 19 O ( 0.000000, 0.000000, -0.001652) 20 O ( 0.000000, 0.000000, -0.001052) 21 O ( 0.000000, 0.000000, -0.001058) 22 O ( 0.000000, 0.000000, 0.096114) 23 O ( 0.000000, 0.000000, 0.052058) 24 O ( 0.000000, 0.000000, -0.000464) 25 O ( 0.000000, 0.000000, -0.000388) 26 O ( 0.000000, 0.000000, 0.226362) 27 O ( 0.000000, 0.000000, 0.070609) 28 O ( 0.000000, 0.000000, 0.070653) 29 O ( 0.000000, 0.000000, -0.004393) 30 O ( 0.000000, 0.000000, 0.024175) 31 O ( 0.000000, 0.000000, -0.013611) 32 O ( 0.000000, 0.000000, -0.013617) 33 O ( 0.000000, 0.000000, -0.004210) 34 O ( 0.000000, 0.000000, -0.000172) 35 O ( 0.000000, 0.000000, -0.001198) 36 O ( 0.000000, 0.000000, -0.001210) 37 O ( 0.000000, 0.000000, 0.010568) 38 O ( 0.000000, 0.000000, 0.049918) 39 O ( 0.000000, 0.000000, 0.001584) 40 O ( 0.000000, 0.000000, 0.001678) 41 O ( 0.000000, 0.000000, 0.012950) 42 O ( 0.000000, 0.000000, 0.012971) 43 O ( 0.000000, 0.000000, 0.143058) 44 O ( 0.000000, 0.000000, 0.141662) 45 O ( 0.000000, 0.000000, 0.143709) 46 Ru ( 0.000000, 0.000000, -0.193067) 47 Ru ( 0.000000, 0.000000, 0.587620) 48 Ru ( 0.000000, 0.000000, -0.087499) 49 Ru ( 0.000000, 0.000000, 0.060684) 50 Ru ( 0.000000, 0.000000, -0.004361) 51 Ru ( 0.000000, 0.000000, 0.016121) 52 Ru ( 0.000000, 0.000000, 0.004973) 53 Ru ( 0.000000, 0.000000, 0.830103) 54 Ru ( 0.000000, 0.000000, -0.198625) 55 Ru ( 0.000000, 0.000000, 0.582075) 56 Ru ( 0.000000, 0.000000, -0.079716) 57 Ru ( 0.000000, 0.000000, 0.054400) 58 Ru ( 0.000000, 0.000000, -0.150210) 59 Ru ( 0.000000, 0.000000, -0.106425) 60 Ru ( 0.000000, 0.000000, -0.204723) 61 Ru ( 0.000000, 0.000000, 0.597708) 62 Ru ( 0.000000, 0.000000, -0.075175) 63 Ru ( 0.000000, 0.000000, 0.006867) 64 Ru ( 0.000000, 0.000000, 0.060257) 65 Ru ( 0.000000, 0.000000, -0.048151) 66 Ru ( 0.000000, 0.000000, -0.182596) 67 O ( 0.000000, 0.000000, 0.001908) 68 Ni ( 0.000000, 0.000000, 0.813313) 69 Ni ( 0.000000, 0.000000, 0.798495) 70 O ( 0.000000, 0.000000, 0.022613) 71 Ni ( 0.000000, 0.000000, 0.849743) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +382.774977 Potential: -532.838111 External: +0.000000 XC: -380.593193 Entropy (-ST): -1.563634 Local: +23.236442 -------------------------- Free energy: -508.983518 Extrapolated: -508.201701 Dipole-layer corrected work functions: 5.647419, 6.215665 eV Spin contamination: 1.752006 electrons Fermi level: -5.93154 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11759 0.28845 -5.85719 0.10741 0 335 -6.06687 0.26489 -5.80344 0.07246 0 336 -6.00146 0.22267 -5.80315 0.07229 0 337 -5.99815 0.22021 -5.77239 0.05639 1 334 -6.13657 0.29533 -5.85100 0.10296 1 335 -6.08280 0.27315 -5.79800 0.06942 1 336 -6.04991 0.25520 -5.73035 0.03932 1 337 -5.99239 0.21586 -5.69683 0.02910 No gap Forces in eV/Ang: 0 O -0.00010 -0.03736 -0.31486 1 O 0.00018 0.00604 0.46105 2 O -0.46563 -0.00243 -0.66805 3 O 0.46560 -0.00243 -0.66802 4 O -0.00154 -0.02181 -0.00917 5 O 0.00102 -0.03866 0.17090 6 O -0.01266 -0.00024 -0.05809 7 O 0.01261 -0.00001 -0.05799 8 O -0.00493 0.03883 -0.00558 9 O -0.00198 0.02400 -0.02443 10 O -0.00122 0.00048 0.01184 11 O -0.00048 0.00233 0.01731 12 O 0.00069 -0.01688 0.02699 13 O -0.00597 0.00377 0.06879 14 O 0.00004 0.01749 -0.34795 15 O -0.00001 0.01330 0.43075 16 O -0.46556 -0.00367 -0.66714 17 O 0.46552 -0.00366 -0.66714 18 O -0.00154 -0.01705 -0.00189 19 O 0.00290 -0.11352 0.33342 20 O -0.05717 -0.00716 -0.03478 21 O 0.05692 -0.00722 -0.03478 22 O 0.00888 -0.00494 0.02750 23 O 0.00177 -0.03227 -0.01212 24 O -0.00247 0.02149 -0.00379 25 O -0.00219 0.02187 -0.00722 26 O 0.00566 0.01924 -0.03912 27 O -0.00016 0.01391 0.00473 28 O -0.00787 0.01722 -0.00213 29 O 0.00004 0.00920 -0.34733 30 O 0.00010 -0.00982 0.41093 31 O -0.47570 0.00461 -0.66835 32 O 0.47574 0.00457 -0.66830 33 O -0.00187 -0.01056 0.01918 34 O 0.00139 0.04418 0.50421 35 O -0.02189 -0.02066 -0.06519 36 O 0.02152 -0.02076 -0.06571 37 O -0.00348 -0.00917 -0.01275 38 O -0.00053 0.00450 0.01877 39 O 0.01085 0.00940 0.01671 40 O -0.01104 0.01049 0.01313 41 O 0.00133 -0.01566 0.02583 42 O -0.00165 -0.02548 0.02638 43 O 0.00007 -0.00053 1.52164 44 O 0.00005 0.00270 1.51359 45 O -0.00000 0.00634 1.50891 46 Ru 0.00008 -0.00409 1.64029 47 Ru -0.00005 0.02209 -2.46369 48 Ru -0.00027 -0.00943 0.24206 49 Ru -0.00075 0.06516 -0.42579 50 Ru -0.00076 0.00279 -0.00980 51 Ru -0.00045 -0.00973 0.00393 52 Ru -0.00936 0.00505 0.04874 53 Ru -0.00631 -0.02801 0.00816 54 Ru 0.00005 0.00193 1.64301 55 Ru 0.00001 0.00083 -2.44121 56 Ru 0.00003 -0.09918 0.35515 57 Ru -0.00032 0.02881 -0.34784 58 Ru 0.00035 0.01164 0.02420 59 Ru -0.00188 0.00105 0.00897 60 Ru 0.00001 0.00253 1.65406 61 Ru -0.00020 -0.02505 -2.46979 62 Ru -0.00012 0.03801 0.34619 63 Ru 0.00020 -0.09400 -0.30403 64 Ru -0.00083 0.01233 0.03478 65 Ru -0.00024 -0.00413 0.01297 66 Ru -0.00613 -0.00131 0.06655 67 O 0.02412 -0.00273 -0.01007 68 Ni -0.00010 0.01993 0.01313 69 Ni -0.00582 0.02733 -0.00146 70 O -0.00268 -0.00455 0.06416 71 Ni -0.00199 0.03890 0.02247 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197207 -0.017403 20.157792 ( 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 -0.001520 0.016948 23.347344 ( 0.0000, 0.0000, 0.0000) 9 O 3.197447 -0.026698 22.783407 ( 0.0000, 0.0000, 0.0000) 10 O 1.245816 1.514660 21.390860 ( 0.0000, 0.0000, 0.0000) 11 O 5.147674 1.513097 21.388793 ( 0.0000, 0.0000, 0.0000) 12 O -0.002491 0.075845 25.733992 ( 0.0000, 0.0000, 0.0000) 13 O 4.395134 1.603360 24.721069 ( 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 3.197311 3.084038 20.171290 ( 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 -0.010878 3.034039 23.303274 ( 0.0000, 0.0000, 0.0000) 23 O 3.197914 3.087503 22.602526 ( 0.0000, 0.0000, 0.0000) 24 O 1.238266 4.644583 21.420046 ( 0.0000, 0.0000, 0.0000) 25 O 5.155124 4.645437 21.417505 ( 0.0000, 0.0000, 0.0000) 26 O -0.003452 3.088269 25.872746 ( 0.0000, 0.0000, 0.0000) 27 O 4.430151 4.689269 24.836830 ( 0.0000, 0.0000, 0.0000) 28 O 1.962231 4.688943 24.836697 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197199 6.209500 20.168511 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005273 6.265819 23.435558 ( 0.0000, 0.0000, 0.0000) 38 O 3.197218 6.206984 22.609296 ( 0.0000, 0.0000, 0.0000) 39 O 1.241368 7.748837 21.421865 ( 0.0000, 0.0000, 0.0000) 40 O 5.152839 7.749060 21.421361 ( 0.0000, 0.0000, 0.0000) 41 O 4.449407 7.749481 24.787287 ( 0.0000, 0.0000, 0.0000) 42 O 1.937501 7.748058 24.781051 ( 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 -0.000479 -0.034819 21.398136 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196834 1.497493 21.470141 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193203 0.035424 24.977597 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003965 1.676715 24.746967 ( 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 -0.001821 3.075694 21.408505 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197039 4.644628 21.429000 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001034 6.191284 21.444873 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197018 7.790480 21.472275 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003311 7.856186 24.589301 ( 0.0000, 0.0000, 0.0000) 67 O 3.184223 0.012210 26.669859 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195273 6.159491 24.565895 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.195676 3.197838 24.576871 ( 0.0000, 0.0000, 2.8000) 70 O 1.989187 1.609768 24.708456 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001888 4.632659 24.579941 ( 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 23:12:25 -2.45 +inf -508.203831 2 1 +5.5954 iter: 2 23:13:27 -3.29 -3.19 -508.310989 3 1 +5.2290 iter: 3 23:14:28 -3.66 -2.63 -508.246093 3 1 +5.6817 iter: 4 23:15:30 -4.08 -2.69 -508.202499 3 1 +5.5948 iter: 5 23:16:32 -4.73 -3.40 -508.205067 3 1 +5.5674 iter: 6 23:17:34 -5.30 -3.54 -508.202373 3 1 +5.5619 iter: 7 23:18:36 -5.46 -3.64 -508.201559 2 1 +5.5769 iter: 8 23:19:37 -5.43 -3.59 -508.203146 2 1 +5.5563 iter: 9 23:20:39 -5.56 -3.77 -508.202456 2 1 +5.5618 iter: 10 23:21:41 -5.59 -3.94 -508.202289 2 1 +5.5582 iter: 11 23:22:43 -5.71 -3.97 -508.202754 2 1 +5.5583 iter: 12 23:23:45 -6.43 -4.15 -508.202544 2 1 +5.5583 iter: 13 23:24:46 -6.89 -4.23 -508.202368 2 1 +5.5611 iter: 14 23:25:48 -7.04 -4.38 -508.203094 2 1 +5.5520 iter: 15 23:26:50 -6.85 -4.04 -508.202196 2 1 +5.5617 iter: 16 23:27:52 -7.00 -4.43 -508.202153 2 1 +5.5636 iter: 17 23:28:54 -7.30 -4.48 -508.202408 2 1 +5.5639 iter: 18 23:29:56 -7.33 -4.52 -508.202318 2 1 +5.5630 iter: 19 23:30:58 -7.26 -4.72 -508.202251 2 1 +5.5636 iter: 20 23:32:00 -7.51 -4.67 -508.202587 2 1 +5.5582 Converged after 20 iterations. Dipole moment: (-54.764273, -51.632787, -0.187884) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.563013) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003675) 1 O ( 0.000000, 0.000000, 0.025960) 2 O ( 0.000000, 0.000000, -0.013077) 3 O ( 0.000000, 0.000000, -0.013078) 4 O ( 0.000000, 0.000000, -0.014325) 5 O ( 0.000000, 0.000000, 0.005043) 6 O ( 0.000000, 0.000000, -0.001013) 7 O ( 0.000000, 0.000000, -0.001042) 8 O ( 0.000000, 0.000000, -0.011427) 9 O ( 0.000000, 0.000000, -0.011079) 10 O ( 0.000000, 0.000000, -0.000315) 11 O ( 0.000000, 0.000000, -0.000055) 12 O ( 0.000000, 0.000000, 0.083496) 13 O ( 0.000000, 0.000000, 0.022135) 14 O ( 0.000000, 0.000000, -0.003433) 15 O ( 0.000000, 0.000000, 0.023954) 16 O ( 0.000000, 0.000000, -0.013196) 17 O ( 0.000000, 0.000000, -0.013201) 18 O ( 0.000000, 0.000000, -0.002919) 19 O ( 0.000000, 0.000000, -0.001713) 20 O ( 0.000000, 0.000000, -0.001060) 21 O ( 0.000000, 0.000000, -0.001067) 22 O ( 0.000000, 0.000000, 0.095873) 23 O ( 0.000000, 0.000000, 0.051945) 24 O ( 0.000000, 0.000000, -0.000339) 25 O ( 0.000000, 0.000000, -0.000258) 26 O ( 0.000000, 0.000000, 0.226928) 27 O ( 0.000000, 0.000000, 0.071003) 28 O ( 0.000000, 0.000000, 0.070949) 29 O ( 0.000000, 0.000000, -0.004433) 30 O ( 0.000000, 0.000000, 0.024122) 31 O ( 0.000000, 0.000000, -0.013696) 32 O ( 0.000000, 0.000000, -0.013701) 33 O ( 0.000000, 0.000000, -0.004498) 34 O ( 0.000000, 0.000000, -0.000205) 35 O ( 0.000000, 0.000000, -0.001194) 36 O ( 0.000000, 0.000000, -0.001208) 37 O ( 0.000000, 0.000000, 0.009725) 38 O ( 0.000000, 0.000000, 0.050495) 39 O ( 0.000000, 0.000000, 0.001642) 40 O ( 0.000000, 0.000000, 0.001743) 41 O ( 0.000000, 0.000000, 0.013108) 42 O ( 0.000000, 0.000000, 0.013113) 43 O ( 0.000000, 0.000000, 0.143540) 44 O ( 0.000000, 0.000000, 0.142085) 45 O ( 0.000000, 0.000000, 0.144258) 46 Ru ( 0.000000, 0.000000, -0.193545) 47 Ru ( 0.000000, 0.000000, 0.587960) 48 Ru ( 0.000000, 0.000000, -0.087330) 49 Ru ( 0.000000, 0.000000, 0.060965) 50 Ru ( 0.000000, 0.000000, -0.004665) 51 Ru ( 0.000000, 0.000000, 0.011538) 52 Ru ( 0.000000, 0.000000, 0.003821) 53 Ru ( 0.000000, 0.000000, 0.830757) 54 Ru ( 0.000000, 0.000000, -0.199224) 55 Ru ( 0.000000, 0.000000, 0.582405) 56 Ru ( 0.000000, 0.000000, -0.080086) 57 Ru ( 0.000000, 0.000000, 0.054592) 58 Ru ( 0.000000, 0.000000, -0.149368) 59 Ru ( 0.000000, 0.000000, -0.105154) 60 Ru ( 0.000000, 0.000000, -0.205348) 61 Ru ( 0.000000, 0.000000, 0.598563) 62 Ru ( 0.000000, 0.000000, -0.075664) 63 Ru ( 0.000000, 0.000000, 0.006951) 64 Ru ( 0.000000, 0.000000, 0.060828) 65 Ru ( 0.000000, 0.000000, -0.050564) 66 Ru ( 0.000000, 0.000000, -0.182297) 67 O ( 0.000000, 0.000000, 0.001392) 68 Ni ( 0.000000, 0.000000, 0.818178) 69 Ni ( 0.000000, 0.000000, 0.801553) 70 O ( 0.000000, 0.000000, 0.023041) 71 Ni ( 0.000000, 0.000000, 0.843210) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +382.063618 Potential: -532.267582 External: +0.000000 XC: -380.456601 Entropy (-ST): -1.564174 Local: +23.240064 -------------------------- Free energy: -508.984674 Extrapolated: -508.202587 Dipole-layer corrected work functions: 5.646153, 6.216176 eV Spin contamination: 1.759624 electrons Fermi level: -5.93116 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11696 0.28835 -5.85717 0.10768 0 335 -6.06767 0.26553 -5.80398 0.07298 0 336 -6.00066 0.22236 -5.80298 0.07241 0 337 -5.99781 0.22024 -5.77274 0.05673 1 334 -6.13748 0.29576 -5.85121 0.10337 1 335 -6.08244 0.27315 -5.79847 0.06989 1 336 -6.04907 0.25492 -5.73003 0.03934 1 337 -5.99073 0.21489 -5.69675 0.02918 No gap Forces in eV/Ang: 0 O -0.00016 -0.03938 -0.31364 1 O 0.00026 0.00848 0.46148 2 O -0.46522 -0.00255 -0.66687 3 O 0.46520 -0.00254 -0.66682 4 O -0.00081 -0.02377 0.00534 5 O 0.00114 -0.05388 0.15899 6 O -0.01265 -0.00236 -0.05627 7 O 0.01248 -0.00218 -0.05650 8 O -0.01066 0.00051 0.03276 9 O -0.00167 -0.05127 -0.02767 10 O 0.02654 0.03551 0.04213 11 O -0.02717 0.04514 0.05055 12 O -0.00155 0.01751 0.06516 13 O -0.01355 0.01081 0.05117 14 O 0.00006 0.01779 -0.34523 15 O 0.00008 0.01375 0.43058 16 O -0.46513 -0.00360 -0.66588 17 O 0.46510 -0.00361 -0.66586 18 O -0.00068 0.02469 -0.00389 19 O 0.00234 -0.11203 0.31013 20 O -0.05820 -0.00975 -0.03190 21 O 0.05783 -0.00981 -0.03228 22 O 0.01819 -0.00258 0.06357 23 O 0.00077 -0.00253 -0.03155 24 O 0.00545 0.00994 -0.00495 25 O -0.00799 0.00948 -0.00500 26 O -0.00187 0.02933 -0.00438 27 O -0.02103 0.01169 0.03086 28 O 0.00530 0.01345 0.02218 29 O 0.00002 0.00885 -0.34716 30 O 0.00018 -0.00921 0.41595 31 O -0.47536 0.00466 -0.66724 32 O 0.47544 0.00462 -0.66716 33 O -0.00189 -0.00560 0.02126 34 O 0.00132 0.04502 0.49848 35 O -0.02125 -0.02512 -0.06458 36 O 0.02068 -0.02522 -0.06560 37 O -0.00584 -0.03113 -0.07825 38 O -0.00137 0.03115 -0.02731 39 O 0.00072 0.01505 0.01962 40 O 0.00001 0.01575 0.01609 41 O -0.01186 -0.03295 -0.01047 42 O 0.04256 -0.04629 0.02157 43 O 0.00005 -0.00010 1.52354 44 O 0.00008 0.00382 1.51501 45 O 0.00000 0.00723 1.51042 46 Ru 0.00006 -0.00442 1.64046 47 Ru -0.00011 0.02147 -2.45946 48 Ru -0.00048 -0.02241 0.24211 49 Ru -0.00043 0.06053 -0.42625 50 Ru -0.00191 0.00855 -0.02286 51 Ru 0.00059 -0.01115 0.03078 52 Ru -0.01353 0.01425 0.05948 53 Ru -0.00890 -0.01252 0.00130 54 Ru 0.00005 0.00169 1.64203 55 Ru -0.00008 -0.00039 -2.43680 56 Ru -0.00035 -0.10566 0.36878 57 Ru -0.00005 0.02964 -0.35246 58 Ru 0.00321 0.00694 0.05223 59 Ru -0.00230 0.00980 0.00303 60 Ru 0.00000 0.00297 1.65477 61 Ru -0.00027 -0.02411 -2.46714 62 Ru -0.00041 0.03357 0.37311 63 Ru 0.00052 -0.08681 -0.30579 64 Ru -0.00042 -0.00514 0.06038 65 Ru 0.00019 -0.00698 0.01508 66 Ru -0.01181 0.06135 0.06145 67 O 0.00015 0.00939 -0.07374 68 Ni 0.00019 0.02200 0.00131 69 Ni -0.00988 0.03921 -0.00160 70 O 0.03336 -0.02701 0.07164 71 Ni -0.00216 0.02463 0.00864 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197216 -0.017103 20.157702 ( 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 -0.001676 0.016362 23.348578 ( 0.0000, 0.0000, 0.0000) 9 O 3.197463 -0.026596 22.782181 ( 0.0000, 0.0000, 0.0000) 10 O 1.246045 1.515797 21.392612 ( 0.0000, 0.0000, 0.0000) 11 O 5.147538 1.514420 21.390730 ( 0.0000, 0.0000, 0.0000) 12 O -0.002527 0.073954 25.735746 ( 0.0000, 0.0000, 0.0000) 13 O 4.395342 1.602439 24.720169 ( 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 3.197320 3.084731 20.170845 ( 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 -0.010272 3.034650 23.305270 ( 0.0000, 0.0000, 0.0000) 23 O 3.197939 3.088266 22.601446 ( 0.0000, 0.0000, 0.0000) 24 O 1.238321 4.645281 21.419632 ( 0.0000, 0.0000, 0.0000) 25 O 5.155156 4.646087 21.417147 ( 0.0000, 0.0000, 0.0000) 26 O -0.003403 3.087188 25.872769 ( 0.0000, 0.0000, 0.0000) 27 O 4.429710 4.688851 24.837211 ( 0.0000, 0.0000, 0.0000) 28 O 1.962419 4.688612 24.836883 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197200 6.209902 20.168437 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005249 6.264654 23.434823 ( 0.0000, 0.0000, 0.0000) 38 O 3.197256 6.207678 22.608096 ( 0.0000, 0.0000, 0.0000) 39 O 1.241373 7.749599 21.422225 ( 0.0000, 0.0000, 0.0000) 40 O 5.152904 7.749827 21.421640 ( 0.0000, 0.0000, 0.0000) 41 O 4.448758 7.747690 24.785418 ( 0.0000, 0.0000, 0.0000) 42 O 1.938582 7.746225 24.779505 ( 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 -0.000476 -0.034142 21.398649 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196889 1.498144 21.469967 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193077 0.034173 24.975997 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004038 1.674972 24.747341 ( 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 -0.001698 3.076438 21.410184 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197062 4.645355 21.428262 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000995 6.191800 21.445679 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197056 7.790916 21.471793 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003426 7.854980 24.591147 ( 0.0000, 0.0000, 0.0000) 67 O 3.184199 0.012802 26.667052 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195290 6.158723 24.565162 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.195509 3.197429 24.575801 ( 0.0000, 0.0000, 2.8000) 70 O 1.989315 1.608157 24.708051 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.001959 4.632718 24.581172 ( 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 23:34:14 -3.41 +inf -508.612659 3 1 +5.8941 iter: 2 23:35:16 -1.83 -2.26 -553.997073 36 1 +5.1963 iter: 3 23:36:17 -1.99 -1.34 -508.604636 36 1 +3.6623 iter: 4 23:37:19 -2.58 -2.19 -508.209245 3 1 +4.6974 iter: 5 23:38:21 -3.10 -2.74 -508.211499 3 1 +5.1232 iter: 6 23:39:23 -3.40 -2.91 -508.198623 2 1 +5.3795 iter: 7 23:40:24 -3.77 -3.46 -508.198775 3 1 +5.4967 iter: 8 23:41:26 -4.35 -3.81 -508.208144 2 1 +5.4840 iter: 9 23:42:28 -4.85 -3.39 -508.203540 3 1 +5.5139 iter: 10 23:43:30 -5.23 -3.79 -508.202926 2 1 +5.5315 iter: 11 23:44:32 -5.56 -3.98 -508.202547 2 1 +5.5458 iter: 12 23:45:33 -5.99 -4.20 -508.202758 2 1 +5.5419 iter: 13 23:46:35 -6.29 -4.09 -508.202176 2 1 +5.5519 iter: 14 23:47:37 -6.44 -4.32 -508.202288 2 1 +5.5556 iter: 15 23:48:39 -6.78 -4.39 -508.203045 2 1 +5.5483 iter: 16 23:49:40 -7.04 -4.33 -508.202276 2 1 +5.5546 iter: 17 23:50:42 -7.44 -4.44 -508.202598 2 1 +5.5535 Converged after 17 iterations. Dipole moment: (-54.789555, -51.551399, -0.186548) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.549475) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003601) 1 O ( 0.000000, 0.000000, 0.025964) 2 O ( 0.000000, 0.000000, -0.012790) 3 O ( 0.000000, 0.000000, -0.012791) 4 O ( 0.000000, 0.000000, -0.014375) 5 O ( 0.000000, 0.000000, 0.004962) 6 O ( 0.000000, 0.000000, -0.000999) 7 O ( 0.000000, 0.000000, -0.001027) 8 O ( 0.000000, 0.000000, -0.011250) 9 O ( 0.000000, 0.000000, -0.011148) 10 O ( 0.000000, 0.000000, -0.000305) 11 O ( 0.000000, 0.000000, -0.000058) 12 O ( 0.000000, 0.000000, 0.082542) 13 O ( 0.000000, 0.000000, 0.022025) 14 O ( 0.000000, 0.000000, -0.003356) 15 O ( 0.000000, 0.000000, 0.023943) 16 O ( 0.000000, 0.000000, -0.012911) 17 O ( 0.000000, 0.000000, -0.012916) 18 O ( 0.000000, 0.000000, -0.002892) 19 O ( 0.000000, 0.000000, -0.001649) 20 O ( 0.000000, 0.000000, -0.001056) 21 O ( 0.000000, 0.000000, -0.001062) 22 O ( 0.000000, 0.000000, 0.095202) 23 O ( 0.000000, 0.000000, 0.051621) 24 O ( 0.000000, 0.000000, -0.000358) 25 O ( 0.000000, 0.000000, -0.000282) 26 O ( 0.000000, 0.000000, 0.225164) 27 O ( 0.000000, 0.000000, 0.070545) 28 O ( 0.000000, 0.000000, 0.070521) 29 O ( 0.000000, 0.000000, -0.004368) 30 O ( 0.000000, 0.000000, 0.024110) 31 O ( 0.000000, 0.000000, -0.013408) 32 O ( 0.000000, 0.000000, -0.013413) 33 O ( 0.000000, 0.000000, -0.004462) 34 O ( 0.000000, 0.000000, -0.000249) 35 O ( 0.000000, 0.000000, -0.001186) 36 O ( 0.000000, 0.000000, -0.001200) 37 O ( 0.000000, 0.000000, 0.009693) 38 O ( 0.000000, 0.000000, 0.050374) 39 O ( 0.000000, 0.000000, 0.001630) 40 O ( 0.000000, 0.000000, 0.001726) 41 O ( 0.000000, 0.000000, 0.013079) 42 O ( 0.000000, 0.000000, 0.013105) 43 O ( 0.000000, 0.000000, 0.141745) 44 O ( 0.000000, 0.000000, 0.140279) 45 O ( 0.000000, 0.000000, 0.142419) 46 Ru ( 0.000000, 0.000000, -0.190381) 47 Ru ( 0.000000, 0.000000, 0.582389) 48 Ru ( 0.000000, 0.000000, -0.086023) 49 Ru ( 0.000000, 0.000000, 0.060421) 50 Ru ( 0.000000, 0.000000, -0.004421) 51 Ru ( 0.000000, 0.000000, 0.009746) 52 Ru ( 0.000000, 0.000000, 0.004459) 53 Ru ( 0.000000, 0.000000, 0.825413) 54 Ru ( 0.000000, 0.000000, -0.195915) 55 Ru ( 0.000000, 0.000000, 0.576921) 56 Ru ( 0.000000, 0.000000, -0.079220) 57 Ru ( 0.000000, 0.000000, 0.054178) 58 Ru ( 0.000000, 0.000000, -0.148692) 59 Ru ( 0.000000, 0.000000, -0.104946) 60 Ru ( 0.000000, 0.000000, -0.202141) 61 Ru ( 0.000000, 0.000000, 0.592997) 62 Ru ( 0.000000, 0.000000, -0.074889) 63 Ru ( 0.000000, 0.000000, 0.006855) 64 Ru ( 0.000000, 0.000000, 0.060580) 65 Ru ( 0.000000, 0.000000, -0.051576) 66 Ru ( 0.000000, 0.000000, -0.180957) 67 O ( 0.000000, 0.000000, 0.001839) 68 Ni ( 0.000000, 0.000000, 0.818745) 69 Ni ( 0.000000, 0.000000, 0.803446) 70 O ( 0.000000, 0.000000, 0.022860) 71 Ni ( 0.000000, 0.000000, 0.838529) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +382.091491 Potential: -532.292949 External: +0.000000 XC: -380.452697 Entropy (-ST): -1.565826 Local: +23.234470 -------------------------- Free energy: -508.985511 Extrapolated: -508.202598 Dipole-layer corrected work functions: 5.646914, 6.212886 eV Spin contamination: 1.742467 electrons Fermi level: -5.92990 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11555 0.28830 -5.85626 0.10793 0 335 -6.06486 0.26469 -5.80266 0.07295 0 336 -5.99904 0.22209 -5.80178 0.07245 0 337 -5.99586 0.21972 -5.77206 0.05701 1 334 -6.13576 0.29560 -5.84980 0.10327 1 335 -6.08121 0.27318 -5.79716 0.06986 1 336 -6.04833 0.25524 -5.73054 0.03996 1 337 -5.99027 0.21550 -5.69598 0.02931 No gap Forces in eV/Ang: 0 O -0.00015 -0.03832 -0.31384 1 O 0.00026 0.00822 0.45849 2 O -0.46577 -0.00240 -0.66579 3 O 0.46574 -0.00240 -0.66574 4 O -0.00064 -0.01713 0.00377 5 O 0.00104 -0.04830 0.16573 6 O -0.01305 -0.00206 -0.05705 7 O 0.01289 -0.00191 -0.05739 8 O -0.00786 -0.00389 0.04166 9 O -0.00152 -0.04049 -0.02560 10 O 0.02273 0.02433 0.02579 11 O -0.02283 0.03266 0.03368 12 O -0.00035 0.01494 0.04240 13 O -0.01382 0.00681 0.05150 14 O 0.00004 0.01816 -0.34582 15 O 0.00009 0.01349 0.42722 16 O -0.46572 -0.00354 -0.66483 17 O 0.46570 -0.00354 -0.66481 18 O -0.00086 0.01773 -0.00195 19 O 0.00217 -0.11270 0.32178 20 O -0.05879 -0.00911 -0.03221 21 O 0.05842 -0.00917 -0.03259 22 O 0.01199 -0.00415 0.03657 23 O 0.00036 -0.00226 -0.01928 24 O 0.00474 0.00358 0.00139 25 O -0.00580 0.00316 0.00098 26 O -0.00108 0.02707 -0.00938 27 O -0.01720 0.01041 0.02257 28 O 0.00288 0.01209 0.01546 29 O 0.00002 0.00895 -0.34735 30 O 0.00018 -0.00931 0.41270 31 O -0.47578 0.00452 -0.66622 32 O 0.47586 0.00448 -0.66614 33 O -0.00205 -0.00315 0.01481 34 O 0.00138 0.04996 0.50109 35 O -0.02170 -0.02507 -0.06518 36 O 0.02116 -0.02515 -0.06617 37 O -0.00606 -0.02495 -0.05391 38 O -0.00105 0.02481 -0.01094 39 O -0.00282 0.00905 0.02035 40 O 0.00294 0.00940 0.01738 41 O -0.01276 -0.02323 -0.00236 42 O 0.02643 -0.03516 0.02314 43 O 0.00005 -0.00031 1.52312 44 O 0.00008 0.00394 1.51438 45 O 0.00000 0.00708 1.50990 46 Ru 0.00007 -0.00430 1.64401 47 Ru -0.00011 0.02213 -2.46344 48 Ru -0.00051 -0.02149 0.23730 49 Ru -0.00044 0.06275 -0.42602 50 Ru -0.00177 0.01096 -0.01547 51 Ru 0.00061 -0.00682 0.02002 52 Ru -0.00621 0.00123 0.01074 53 Ru -0.00607 -0.01010 0.00338 54 Ru 0.00005 0.00200 1.64600 55 Ru -0.00008 -0.00041 -2.44112 56 Ru -0.00034 -0.10420 0.36154 57 Ru -0.00012 0.02854 -0.35248 58 Ru 0.00238 0.00917 0.03857 59 Ru -0.00162 0.00821 -0.00147 60 Ru 0.00002 0.00257 1.65834 61 Ru -0.00026 -0.02464 -2.47084 62 Ru -0.00045 0.03380 0.36654 63 Ru 0.00039 -0.08971 -0.30737 64 Ru -0.00046 -0.00195 0.04445 65 Ru 0.00008 -0.00627 0.00632 66 Ru -0.00552 0.05856 0.02269 67 O 0.00073 0.00302 -0.00997 68 Ni 0.00021 0.01685 -0.00269 69 Ni -0.00797 0.03377 0.00213 70 O 0.02354 -0.02420 0.07197 71 Ni -0.00255 0.02186 -0.00013 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197173 -0.018044 20.157555 ( 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 -0.002020 0.016269 23.351156 ( 0.0000, 0.0000, 0.0000) 9 O 3.197391 -0.026577 22.780563 ( 0.0000, 0.0000, 0.0000) 10 O 1.246412 1.517179 21.394440 ( 0.0000, 0.0000, 0.0000) 11 O 5.147160 1.516125 21.392921 ( 0.0000, 0.0000, 0.0000) 12 O -0.002598 0.071841 25.738339 ( 0.0000, 0.0000, 0.0000) 13 O 4.395043 1.602518 24.722742 ( 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 3.197266 3.084987 20.170474 ( 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 -0.009562 3.035424 23.307886 ( 0.0000, 0.0000, 0.0000) 23 O 3.198010 3.087676 22.600161 ( 0.0000, 0.0000, 0.0000) 24 O 1.238370 4.646153 21.419224 ( 0.0000, 0.0000, 0.0000) 25 O 5.155040 4.646937 21.416651 ( 0.0000, 0.0000, 0.0000) 26 O -0.003366 3.088167 25.871338 ( 0.0000, 0.0000, 0.0000) 27 O 4.428729 4.689522 24.837817 ( 0.0000, 0.0000, 0.0000) 28 O 1.962702 4.689466 24.836973 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197105 6.209716 20.169171 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005499 6.263730 23.433454 ( 0.0000, 0.0000, 0.0000) 38 O 3.197263 6.208562 22.607581 ( 0.0000, 0.0000, 0.0000) 39 O 1.241498 7.750766 21.423162 ( 0.0000, 0.0000, 0.0000) 40 O 5.152807 7.751022 21.422379 ( 0.0000, 0.0000, 0.0000) 41 O 4.447610 7.746219 24.784459 ( 0.0000, 0.0000, 0.0000) 42 O 1.940419 7.744508 24.779471 ( 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 -0.000535 -0.033330 21.399009 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196908 1.497743 21.470074 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192771 0.033863 24.975959 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004360 1.673313 24.747507 ( 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 -0.001616 3.077563 21.412540 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196992 4.645548 21.427978 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001022 6.192635 21.447099 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197069 7.790780 21.471884 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003670 7.854930 24.594195 ( 0.0000, 0.0000, 0.0000) 67 O 3.184610 0.013288 26.666143 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195305 6.159549 24.565329 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.195111 3.198283 24.575104 ( 0.0000, 0.0000, 2.8000) 70 O 1.989826 1.606960 24.711517 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002114 4.634993 24.582953 ( 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 23:52:57 -3.46 +inf -508.216948 3 1 +5.4660 iter: 2 23:53:58 -3.57 -3.14 -508.746185 3 1 +5.8695 iter: 3 23:55:00 -3.56 -2.20 -508.207030 3 1 +5.5796 iter: 4 23:56:02 -4.18 -3.29 -508.206255 3 1 +5.5308 iter: 5 23:57:04 -4.71 -3.56 -508.205215 2 1 +5.5313 iter: 6 23:58:06 -5.22 -3.78 -508.203223 2 1 +5.5578 iter: 7 23:59:07 -5.94 -3.82 -508.203467 2 1 +5.5635 iter: 8 00:00:09 -5.86 -3.87 -508.204821 2 1 +5.5422 iter: 9 00:01:10 -6.05 -3.97 -508.204273 2 1 +5.5469 iter: 10 00:02:12 -6.33 -4.30 -508.204151 2 1 +5.5497 iter: 11 00:03:14 -6.61 -4.53 -508.204410 1 1 +5.5475 iter: 12 00:04:16 -6.99 -4.40 -508.204060 2 1 +5.5514 iter: 13 00:05:17 -7.59 -4.70 -508.204169 2 1 +5.5518 Converged after 13 iterations. Dipole moment: (-54.766568, -51.433465, -0.186065) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.552057) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003546) 1 O ( 0.000000, 0.000000, 0.025918) 2 O ( 0.000000, 0.000000, -0.012898) 3 O ( 0.000000, 0.000000, -0.012899) 4 O ( 0.000000, 0.000000, -0.014427) 5 O ( 0.000000, 0.000000, 0.004997) 6 O ( 0.000000, 0.000000, -0.000993) 7 O ( 0.000000, 0.000000, -0.001018) 8 O ( 0.000000, 0.000000, -0.011474) 9 O ( 0.000000, 0.000000, -0.011156) 10 O ( 0.000000, 0.000000, -0.000351) 11 O ( 0.000000, 0.000000, -0.000128) 12 O ( 0.000000, 0.000000, 0.082927) 13 O ( 0.000000, 0.000000, 0.022400) 14 O ( 0.000000, 0.000000, -0.003310) 15 O ( 0.000000, 0.000000, 0.023887) 16 O ( 0.000000, 0.000000, -0.013031) 17 O ( 0.000000, 0.000000, -0.013036) 18 O ( 0.000000, 0.000000, -0.002880) 19 O ( 0.000000, 0.000000, -0.001689) 20 O ( 0.000000, 0.000000, -0.001050) 21 O ( 0.000000, 0.000000, -0.001055) 22 O ( 0.000000, 0.000000, 0.095671) 23 O ( 0.000000, 0.000000, 0.051768) 24 O ( 0.000000, 0.000000, -0.000376) 25 O ( 0.000000, 0.000000, -0.000304) 26 O ( 0.000000, 0.000000, 0.226516) 27 O ( 0.000000, 0.000000, 0.070535) 28 O ( 0.000000, 0.000000, 0.070565) 29 O ( 0.000000, 0.000000, -0.004313) 30 O ( 0.000000, 0.000000, 0.024051) 31 O ( 0.000000, 0.000000, -0.013525) 32 O ( 0.000000, 0.000000, -0.013530) 33 O ( 0.000000, 0.000000, -0.004483) 34 O ( 0.000000, 0.000000, -0.000243) 35 O ( 0.000000, 0.000000, -0.001185) 36 O ( 0.000000, 0.000000, -0.001198) 37 O ( 0.000000, 0.000000, 0.009879) 38 O ( 0.000000, 0.000000, 0.050676) 39 O ( 0.000000, 0.000000, 0.001620) 40 O ( 0.000000, 0.000000, 0.001711) 41 O ( 0.000000, 0.000000, 0.013189) 42 O ( 0.000000, 0.000000, 0.013263) 43 O ( 0.000000, 0.000000, 0.143125) 44 O ( 0.000000, 0.000000, 0.141685) 45 O ( 0.000000, 0.000000, 0.143803) 46 Ru ( 0.000000, 0.000000, -0.191599) 47 Ru ( 0.000000, 0.000000, 0.586498) 48 Ru ( 0.000000, 0.000000, -0.086316) 49 Ru ( 0.000000, 0.000000, 0.060561) 50 Ru ( 0.000000, 0.000000, -0.005042) 51 Ru ( 0.000000, 0.000000, 0.009223) 52 Ru ( 0.000000, 0.000000, 0.004066) 53 Ru ( 0.000000, 0.000000, 0.828714) 54 Ru ( 0.000000, 0.000000, -0.197337) 55 Ru ( 0.000000, 0.000000, 0.580915) 56 Ru ( 0.000000, 0.000000, -0.079542) 57 Ru ( 0.000000, 0.000000, 0.054218) 58 Ru ( 0.000000, 0.000000, -0.148864) 59 Ru ( 0.000000, 0.000000, -0.104423) 60 Ru ( 0.000000, 0.000000, -0.203697) 61 Ru ( 0.000000, 0.000000, 0.596896) 62 Ru ( 0.000000, 0.000000, -0.075300) 63 Ru ( 0.000000, 0.000000, 0.007223) 64 Ru ( 0.000000, 0.000000, 0.060729) 65 Ru ( 0.000000, 0.000000, -0.051699) 66 Ru ( 0.000000, 0.000000, -0.179948) 67 O ( 0.000000, 0.000000, 0.001215) 68 Ni ( 0.000000, 0.000000, 0.815374) 69 Ni ( 0.000000, 0.000000, 0.804879) 70 O ( 0.000000, 0.000000, 0.023078) 71 Ni ( 0.000000, 0.000000, 0.834825) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +381.954839 Potential: -532.170977 External: +0.000000 XC: -380.437047 Entropy (-ST): -1.565113 Local: +23.231572 -------------------------- Free energy: -508.986726 Extrapolated: -508.204169 Dipole-layer corrected work functions: 5.647217, 6.211721 eV Spin contamination: 1.749802 electrons Fermi level: -5.92947 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11461 0.28810 -5.85574 0.10786 0 335 -6.06396 0.26443 -5.80172 0.07266 0 336 -5.99905 0.22242 -5.80115 0.07233 0 337 -5.99453 0.21905 -5.77236 0.05735 1 334 -6.13503 0.29550 -5.84906 0.10305 1 335 -6.08057 0.27307 -5.79612 0.06953 1 336 -6.04789 0.25524 -5.73066 0.04015 1 337 -5.99015 0.21574 -5.69571 0.02935 No gap Forces in eV/Ang: 0 O -0.00014 -0.03662 -0.31494 1 O 0.00030 0.00833 0.46116 2 O -0.46616 -0.00254 -0.66674 3 O 0.46613 -0.00254 -0.66667 4 O 0.00039 -0.00934 0.00424 5 O 0.00060 -0.04182 0.17904 6 O -0.01329 -0.00272 -0.05673 7 O 0.01311 -0.00258 -0.05742 8 O -0.00236 -0.00445 0.03136 9 O -0.00141 -0.03462 0.00722 10 O 0.01190 0.01053 0.01123 11 O -0.01198 0.01348 0.01308 12 O 0.00156 0.03912 0.02924 13 O -0.01349 0.01312 0.03510 14 O 0.00003 0.01773 -0.34693 15 O 0.00014 0.01326 0.42987 16 O -0.46594 -0.00345 -0.66570 17 O 0.46593 -0.00346 -0.66568 18 O -0.00072 0.01422 0.00094 19 O 0.00190 -0.11417 0.34172 20 O -0.05849 -0.00832 -0.03374 21 O 0.05808 -0.00843 -0.03428 22 O 0.00396 0.00159 0.00714 23 O -0.00145 0.00438 0.01322 24 O 0.00195 -0.00619 0.00922 25 O -0.00048 -0.00670 0.00996 26 O -0.00233 0.02414 -0.00884 27 O -0.00785 0.02280 0.01778 28 O -0.00395 0.02305 0.01405 29 O 0.00001 0.00941 -0.34826 30 O 0.00024 -0.00923 0.41599 31 O -0.47600 0.00467 -0.66715 32 O 0.47607 0.00464 -0.66706 33 O -0.00183 -0.00020 -0.00095 34 O 0.00148 0.05605 0.51248 35 O -0.02127 -0.02617 -0.06578 36 O 0.02074 -0.02619 -0.06693 37 O -0.00461 -0.00351 -0.01158 38 O -0.00095 0.00952 0.00433 39 O -0.00948 -0.00350 0.01120 40 O 0.00737 -0.00388 0.00921 41 O 0.00498 -0.00272 0.00803 42 O -0.01183 -0.00970 0.02425 43 O 0.00005 -0.00052 1.52310 44 O 0.00008 0.00415 1.51449 45 O 0.00000 0.00730 1.51007 46 Ru 0.00007 -0.00413 1.64197 47 Ru -0.00015 0.02187 -2.46315 48 Ru -0.00057 -0.02345 0.23731 49 Ru -0.00036 0.06633 -0.41748 50 Ru -0.00116 0.02205 0.00535 51 Ru 0.00015 0.00383 0.00062 52 Ru 0.00354 -0.00899 -0.01827 53 Ru -0.00199 0.00044 0.02463 54 Ru 0.00005 0.00171 1.64381 55 Ru -0.00012 -0.00085 -2.44011 56 Ru -0.00044 -0.10323 0.36207 57 Ru -0.00016 0.02737 -0.34424 58 Ru 0.00181 0.00569 0.01648 59 Ru -0.00070 0.00672 -0.00521 60 Ru 0.00004 0.00270 1.65564 61 Ru -0.00026 -0.02388 -2.46999 62 Ru -0.00058 0.03348 0.37332 63 Ru 0.00023 -0.09431 -0.30192 64 Ru -0.00026 0.00224 0.01520 65 Ru -0.00007 -0.00267 -0.00723 66 Ru 0.00424 0.01348 -0.02452 67 O 0.00181 -0.01066 0.03203 68 Ni -0.00027 0.00611 -0.00473 69 Ni -0.00567 0.01736 0.00301 70 O 0.01234 -0.01338 0.05636 71 Ni -0.00383 0.00444 -0.01647 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197099 -0.020234 20.157585 ( 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 -0.002319 0.017908 23.352023 ( 0.0000, 0.0000, 0.0000) 9 O 3.197234 -0.027514 22.780858 ( 0.0000, 0.0000, 0.0000) 10 O 1.246756 1.517295 21.394254 ( 0.0000, 0.0000, 0.0000) 11 O 5.146609 1.516398 21.392929 ( 0.0000, 0.0000, 0.0000) 12 O -0.002594 0.073774 25.739683 ( 0.0000, 0.0000, 0.0000) 13 O 4.393975 1.604540 24.728560 ( 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 3.197166 3.084455 20.170772 ( 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 -0.009485 3.035254 23.308415 ( 0.0000, 0.0000, 0.0000) 23 O 3.198044 3.085509 22.600467 ( 0.0000, 0.0000, 0.0000) 24 O 1.238369 4.646143 21.419496 ( 0.0000, 0.0000, 0.0000) 25 O 5.154777 4.646974 21.416727 ( 0.0000, 0.0000, 0.0000) 26 O -0.003468 3.092055 25.869365 ( 0.0000, 0.0000, 0.0000) 27 O 4.428214 4.691782 24.838487 ( 0.0000, 0.0000, 0.0000) 28 O 1.962513 4.691806 24.837221 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196943 6.208602 20.170425 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005949 6.264559 23.432204 ( 0.0000, 0.0000, 0.0000) 38 O 3.197171 6.208761 22.608861 ( 0.0000, 0.0000, 0.0000) 39 O 1.241566 7.750829 21.423956 ( 0.0000, 0.0000, 0.0000) 40 O 5.152620 7.751122 21.423000 ( 0.0000, 0.0000, 0.0000) 41 O 4.447646 7.747216 24.786802 ( 0.0000, 0.0000, 0.0000) 42 O 1.940783 7.745184 24.782895 ( 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 -0.000644 -0.033122 21.398237 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196832 1.495947 21.470724 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192482 0.036086 24.979780 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004770 1.674228 24.747706 ( 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 -0.001690 3.077682 21.413035 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196825 4.644589 21.429026 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001143 6.192844 21.448238 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197015 7.789754 21.472969 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003861 7.856916 24.595672 ( 0.0000, 0.0000, 0.0000) 67 O 3.185284 0.012787 26.669343 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.195289 6.162253 24.566963 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.194731 3.200749 24.576212 ( 0.0000, 0.0000, 2.8000) 70 O 1.990730 1.607919 24.718005 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.002262 4.637998 24.582899 ( 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 00:07:31 -3.20 +inf -508.204411 3 1 +5.5530 iter: 2 00:08:33 -3.97 -3.50 -508.228322 3 1 +5.4524 iter: 3 00:09:35 -4.38 -3.07 -508.214816 3 1 +5.6415 iter: 4 00:10:37 -4.74 -2.98 -508.205109 3 1 +5.5750 iter: 5 00:11:39 -5.46 -3.80 -508.205844 2 1 +5.5510 iter: 6 00:12:41 -5.83 -3.97 -508.204966 2 1 +5.5540 iter: 7 00:13:43 -5.98 -3.95 -508.204797 2 1 +5.5602 iter: 8 00:14:45 -6.11 -3.88 -508.205750 2 1 +5.5464 iter: 9 00:15:47 -6.29 -4.20 -508.205786 2 1 +5.5409 iter: 10 00:16:48 -6.42 -4.24 -508.205330 2 1 +5.5489 iter: 11 00:17:50 -6.73 -4.32 -508.205585 2 1 +5.5423 iter: 12 00:18:52 -6.98 -4.31 -508.205799 2 1 +5.5411 iter: 13 00:19:54 -7.42 -4.37 -508.205571 2 1 +5.5430 Converged after 13 iterations. Dipole moment: (-54.681487, -51.482416, -0.185876) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.545124) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003574) 1 O ( 0.000000, 0.000000, 0.025976) 2 O ( 0.000000, 0.000000, -0.012999) 3 O ( 0.000000, 0.000000, -0.013000) 4 O ( 0.000000, 0.000000, -0.014557) 5 O ( 0.000000, 0.000000, 0.005048) 6 O ( 0.000000, 0.000000, -0.001001) 7 O ( 0.000000, 0.000000, -0.001025) 8 O ( 0.000000, 0.000000, -0.011618) 9 O ( 0.000000, 0.000000, -0.011180) 10 O ( 0.000000, 0.000000, -0.000385) 11 O ( 0.000000, 0.000000, -0.000178) 12 O ( 0.000000, 0.000000, 0.082823) 13 O ( 0.000000, 0.000000, 0.022641) 14 O ( 0.000000, 0.000000, -0.003355) 15 O ( 0.000000, 0.000000, 0.023938) 16 O ( 0.000000, 0.000000, -0.013149) 17 O ( 0.000000, 0.000000, -0.013155) 18 O ( 0.000000, 0.000000, -0.002923) 19 O ( 0.000000, 0.000000, -0.001652) 20 O ( 0.000000, 0.000000, -0.001059) 21 O ( 0.000000, 0.000000, -0.001064) 22 O ( 0.000000, 0.000000, 0.095590) 23 O ( 0.000000, 0.000000, 0.051716) 24 O ( 0.000000, 0.000000, -0.000368) 25 O ( 0.000000, 0.000000, -0.000295) 26 O ( 0.000000, 0.000000, 0.228105) 27 O ( 0.000000, 0.000000, 0.070161) 28 O ( 0.000000, 0.000000, 0.070232) 29 O ( 0.000000, 0.000000, -0.004368) 30 O ( 0.000000, 0.000000, 0.024084) 31 O ( 0.000000, 0.000000, -0.013635) 32 O ( 0.000000, 0.000000, -0.013639) 33 O ( 0.000000, 0.000000, -0.004554) 34 O ( 0.000000, 0.000000, -0.000260) 35 O ( 0.000000, 0.000000, -0.001192) 36 O ( 0.000000, 0.000000, -0.001205) 37 O ( 0.000000, 0.000000, 0.010013) 38 O ( 0.000000, 0.000000, 0.050697) 39 O ( 0.000000, 0.000000, 0.001602) 40 O ( 0.000000, 0.000000, 0.001694) 41 O ( 0.000000, 0.000000, 0.013182) 42 O ( 0.000000, 0.000000, 0.013299) 43 O ( 0.000000, 0.000000, 0.143667) 44 O ( 0.000000, 0.000000, 0.142241) 45 O ( 0.000000, 0.000000, 0.144310) 46 Ru ( 0.000000, 0.000000, -0.192502) 47 Ru ( 0.000000, 0.000000, 0.588394) 48 Ru ( 0.000000, 0.000000, -0.086660) 49 Ru ( 0.000000, 0.000000, 0.060762) 50 Ru ( 0.000000, 0.000000, -0.005759) 51 Ru ( 0.000000, 0.000000, 0.008981) 52 Ru ( 0.000000, 0.000000, 0.003321) 53 Ru ( 0.000000, 0.000000, 0.832849) 54 Ru ( 0.000000, 0.000000, -0.198518) 55 Ru ( 0.000000, 0.000000, 0.582495) 56 Ru ( 0.000000, 0.000000, -0.079933) 57 Ru ( 0.000000, 0.000000, 0.054418) 58 Ru ( 0.000000, 0.000000, -0.149978) 59 Ru ( 0.000000, 0.000000, -0.104002) 60 Ru ( 0.000000, 0.000000, -0.205034) 61 Ru ( 0.000000, 0.000000, 0.598378) 62 Ru ( 0.000000, 0.000000, -0.075789) 63 Ru ( 0.000000, 0.000000, 0.007496) 64 Ru ( 0.000000, 0.000000, 0.060679) 65 Ru ( 0.000000, 0.000000, -0.051937) 66 Ru ( 0.000000, 0.000000, -0.180176) 67 O ( 0.000000, 0.000000, 0.000796) 68 Ni ( 0.000000, 0.000000, 0.811920) 69 Ni ( 0.000000, 0.000000, 0.807124) 70 O ( 0.000000, 0.000000, 0.023157) 71 Ni ( 0.000000, 0.000000, 0.831224) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +381.698703 Potential: -531.965701 External: +0.000000 XC: -380.387739 Entropy (-ST): -1.564496 Local: +23.231413 -------------------------- Free energy: -508.987819 Extrapolated: -508.205571 Dipole-layer corrected work functions: 5.646688, 6.210620 eV Spin contamination: 1.759929 electrons Fermi level: -5.92865 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.11352 0.28799 -5.85493 0.10787 0 335 -6.06459 0.26522 -5.80129 0.07288 0 336 -5.99856 0.22266 -5.80031 0.07232 0 337 -5.99332 0.21875 -5.77235 0.05774 1 334 -6.13464 0.29565 -5.84833 0.10311 1 335 -6.07963 0.27301 -5.79566 0.06972 1 336 -6.04655 0.25492 -5.72960 0.04007 1 337 -5.98848 0.21509 -5.69546 0.02950 No gap Forces in eV/Ang: 0 O -0.00016 -0.03581 -0.31449 1 O 0.00034 0.00889 0.46182 2 O -0.46597 -0.00247 -0.66703 3 O 0.46595 -0.00248 -0.66694 4 O 0.00100 -0.00234 0.00284 5 O 0.00028 -0.04463 0.17319 6 O -0.01422 -0.00347 -0.05518 7 O 0.01403 -0.00338 -0.05618 8 O 0.00064 -0.00279 0.02181 9 O -0.00117 -0.02550 0.03371 10 O 0.00228 0.00432 0.01539 11 O -0.00138 0.00463 0.01446 12 O -0.00052 0.03344 0.02966 13 O -0.00701 0.02654 -0.00690 14 O -0.00000 0.01677 -0.34593 15 O 0.00020 0.01354 0.43034 16 O -0.46562 -0.00334 -0.66587 17 O 0.46562 -0.00336 -0.66583 18 O -0.00039 0.01363 0.00248 19 O 0.00154 -0.11375 0.34280 20 O -0.05817 -0.00837 -0.03344 21 O 0.05772 -0.00855 -0.03425 22 O 0.00215 0.00723 -0.00421 23 O -0.00356 0.01688 0.03542 24 O -0.00135 -0.01107 0.01643 25 O 0.00364 -0.01241 0.01833 26 O -0.00358 0.02697 -0.01175 27 O -0.00492 0.03767 0.01604 28 O -0.00631 0.03747 0.01355 29 O -0.00003 0.00928 -0.34824 30 O 0.00032 -0.00898 0.41739 31 O -0.47565 0.00454 -0.66739 32 O 0.47573 0.00452 -0.66727 33 O -0.00163 0.00267 -0.01094 34 O 0.00143 0.05557 0.52134 35 O -0.02087 -0.02845 -0.06572 36 O 0.02031 -0.02837 -0.06719 37 O -0.00220 0.01794 0.02065 38 O -0.00148 0.00089 0.00824 39 O -0.01524 -0.00509 0.00520 40 O 0.01156 -0.00611 0.00368 41 O 0.01361 0.01579 -0.00474 42 O -0.02808 0.01773 0.00675 43 O 0.00005 -0.00055 1.52508 44 O 0.00009 0.00475 1.51643 45 O 0.00001 0.00751 1.51223 46 Ru 0.00006 -0.00418 1.64091 47 Ru -0.00019 0.02194 -2.46142 48 Ru -0.00065 -0.02860 0.24050 49 Ru -0.00026 0.06955 -0.41892 50 Ru -0.00071 0.02299 0.03099 51 Ru -0.00023 0.01462 -0.00095 52 Ru 0.00784 -0.01206 -0.03812 53 Ru 0.00006 0.01358 0.02833 54 Ru 0.00004 0.00183 1.64246 55 Ru -0.00018 -0.00124 -2.43791 56 Ru -0.00054 -0.10327 0.37071 57 Ru -0.00016 0.02840 -0.34092 58 Ru 0.00169 0.00783 0.01802 59 Ru 0.00017 0.00555 -0.00702 60 Ru 0.00005 0.00257 1.65413 61 Ru -0.00029 -0.02372 -2.46796 62 Ru -0.00076 0.03071 0.38654 63 Ru 0.00020 -0.09811 -0.30110 64 Ru -0.00004 0.00134 -0.00469 65 Ru -0.00047 0.00056 -0.00983 66 Ru 0.00878 -0.00231 -0.04693 67 O 0.00018 -0.01638 0.04030 68 Ni -0.00108 0.00522 -0.01059 69 Ni -0.00437 0.00636 -0.00211 70 O -0.00048 0.00261 0.03001 71 Ni -0.00498 -0.00837 -0.02419 Writing to Ni-BCD124-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.955 3.955 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 296.624 296.624 0.8% | Hamiltonian: 12.989 0.008 0.0% | Atomic: 0.010 0.010 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.011 0.011 0.0% | Communicate: 6.049 6.049 0.0% | Hartree integrate/restrict: 0.140 0.140 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.296 1.162 0.0% | Communicate bwd 0: 0.399 0.399 0.0% | Communicate bwd 1: 0.442 0.442 0.0% | Communicate fwd 0: 0.354 0.354 0.0% | Communicate fwd 1: 0.460 0.460 0.0% | fft: 0.228 0.228 0.0% | fft2: 0.251 0.251 0.0% | XC 3D grid: 3.463 3.463 0.0% | vbar: 0.011 0.011 0.0% | LCAO initialization: 48.112 4.141 0.0% | LCAO eigensolver: 21.255 0.018 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.475 6.475 0.0% | Orbital Layouts: 14.691 14.691 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.070 0.070 0.0% | LCAO to grid: 19.055 19.055 0.1% | Set positions (LCAO WFS): 3.662 2.983 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: 0.358 0.358 0.0% | mktci: 0.315 0.315 0.0% | Redistribute: 0.027 0.027 0.0% | SCF-cycle: 34340.750 757.280 2.1% || Davidson: 33032.408 5727.583 16.1% |-----| Apply hamiltonian: 815.829 815.829 2.3% || Subspace diag: 4793.307 0.350 0.0% | calc_h_matrix: 1929.239 1295.581 3.6% || Apply hamiltonian: 633.658 633.658 1.8% || diagonalize: 311.177 311.177 0.9% | rotate_psi: 2552.541 2552.541 7.2% |--| calc. matrices: 13688.876 9768.096 27.4% |----------| Apply hamiltonian: 3920.781 3920.781 11.0% |---| diagonalize: 2920.296 2920.296 8.2% |--| rotate_psi: 5086.516 5086.516 14.3% |-----| Density: 73.463 0.019 0.0% | Atomic density matrices: 10.869 10.869 0.0% | Mix: 4.022 4.022 0.0% | Multipole moments: 0.470 0.470 0.0% | Pseudo density: 58.083 58.068 0.2% | Symmetrize density: 0.015 0.015 0.0% | Hamiltonian: 362.082 0.220 0.0% | Atomic: 0.302 0.298 0.0% | XC Correction: 0.005 0.005 0.0% | Calculate atomic Hamiltonians: 0.332 0.332 0.0% | Communicate: 169.657 169.657 0.5% | Hartree integrate/restrict: 3.933 3.933 0.0% | Poisson: 91.191 32.146 0.1% | Communicate bwd 0: 11.027 11.027 0.0% | Communicate bwd 1: 12.143 12.143 0.0% | Communicate fwd 0: 9.922 9.922 0.0% | Communicate fwd 1: 12.507 12.507 0.0% | fft: 6.365 6.365 0.0% | fft2: 7.080 7.080 0.0% | XC 3D grid: 96.120 96.120 0.3% | vbar: 0.327 0.327 0.0% | Orthonormalize: 115.517 0.027 0.0% | calc_s_matrix: 20.536 20.536 0.1% | inverse-cholesky: 51.501 51.501 0.1% | projections: 0.003 0.003 0.0% | rotate_psi_s: 43.450 43.450 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 923.014 923.014 2.6% || ------------------------------------------------------------------- Total: 35625.472 100.0% Memory usage: 490.84 MiB Date: Sat Jun 11 00:20:12 2022