___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node426.cluster Date: Tue Jun 14 01:06:26 2022 Arch: x86_64 Pid: 40538 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: -2812540.840561 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: 85.63 MiB Calculator: 231.49 MiB Density: 6.60 MiB Arrays: 2.10 MiB Localized functions: 3.92 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 223.06 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 MiB Projections: 0.51 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: 73 Number of atomic orbitals: 1327 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set Ni O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.197344 0.002884 20.164267 ( 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 -0.001722 0.014676 23.358093 ( 0.0000, 0.0000, 0.0000) 9 O 3.196384 0.005344 22.722111 ( 0.0000, 0.0000, 0.0000) 10 O 1.243712 1.550915 21.416875 ( 0.0000, 0.0000, 0.0000) 11 O 5.150268 1.551149 21.416779 ( 0.0000, 0.0000, 0.0000) 12 O -0.006660 0.072185 25.810662 ( 0.0000, 0.0000, 0.0000) 13 O 4.406521 1.553516 24.660230 ( 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 3.196877 3.102583 20.166013 ( 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 -0.001746 3.087174 23.355892 ( 0.0000, 0.0000, 0.0000) 23 O 3.194607 3.099727 22.717406 ( 0.0000, 0.0000, 0.0000) 24 O 1.245781 4.650686 21.409232 ( 0.0000, 0.0000, 0.0000) 25 O 5.146879 4.649916 21.408521 ( 0.0000, 0.0000, 0.0000) 26 O -0.007284 3.034882 25.809127 ( 0.0000, 0.0000, 0.0000) 27 O 4.409317 4.695498 24.571082 ( 0.0000, 0.0000, 0.0000) 28 O 1.977059 4.694353 24.568590 ( 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 3.196954 6.216629 20.178554 ( 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 -0.003717 6.214926 23.299878 ( 0.0000, 0.0000, 0.0000) 38 O 3.195841 6.216387 22.633282 ( 0.0000, 0.0000, 0.0000) 39 O 1.245909 7.781593 21.410656 ( 0.0000, 0.0000, 0.0000) 40 O 5.147206 7.782187 21.409831 ( 0.0000, 0.0000, 0.0000) 41 O 4.409553 7.732599 24.577660 ( 0.0000, 0.0000, 0.0000) 42 O 1.978765 7.735330 24.574879 ( 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 -0.000846 -0.004224 21.439639 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196988 1.551550 21.458774 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194183 -0.040978 24.854392 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003532 1.552595 24.740909 ( 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 -0.000920 3.109080 21.438455 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196243 4.655461 21.446016 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193349 3.143284 24.852528 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001265 6.215803 21.447105 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196644 7.777537 21.447206 ( 0.0000, 0.0000, 0.0000) 67 O 3.190140 3.156054 26.543186 ( 0.0000, 0.0000, 0.0000) 68 O 3.199164 -0.043483 26.545231 ( 0.0000, 0.0000, 0.0000) 69 O 1.982337 1.552067 24.662754 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003656 7.731216 24.575308 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003848 4.697269 24.573657 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193269 6.213446 24.933443 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:08:27 +0.45 +inf -654.120384 3 1 +0.1569 iter: 2 01:09:29 -0.07 -1.10 -788.795758 35 1 +0.0527 iter: 3 01:10:32 -0.10 -1.02 -791.373493 3 1 +4.3791 iter: 4 01:11:34 -0.89 -0.88 -577.113979 36 1 +1.2791 iter: 5 01:12:36 -0.52 -1.19 -637.257110 35 1 +1.1491 iter: 6 01:13:38 -0.85 -1.13 -526.184880 36 1 +8.8640 iter: 7 01:14:40 -0.77 -1.38 -543.196676 38 1 +0.5371 iter: 8 01:15:43 -1.45 -1.32 -520.368624 38 1 +2.2204 iter: 9 01:16:45 -1.71 -1.44 -516.538375 2 1 +2.4886 iter: 10 01:17:47 -2.18 -1.48 -514.961900 3 1 +3.5101 iter: 11 01:18:49 -2.27 -1.51 -516.521422 3 1 +4.7541 iter: 12 01:19:52 -1.90 -1.51 -521.140572 3 1 +1.9028 iter: 13 01:20:54 -2.15 -1.47 -517.791057 3 1 +2.0148 iter: 14 01:21:56 -2.16 -1.56 -521.393098 3 1 +1.8269 iter: 15 01:22:58 -2.11 -1.53 -517.199199 37 1 +1.9319 iter: 16 01:24:00 -2.08 -1.66 -515.758166 37 1 +2.3496 iter: 17 01:25:03 -1.57 -1.76 -550.156731 34 1 +6.0259 iter: 18 01:26:05 -1.51 -1.37 -515.214430 4 1 +1.8050 iter: 19 01:27:07 -2.30 -1.83 -513.072180 3 1 +2.2462 iter: 20 01:28:09 -2.72 -2.07 -512.690088 3 1 +2.6528 iter: 21 01:29:11 -2.77 -2.14 -512.467318 3 1 +2.6187 iter: 22 01:30:14 -2.72 -2.26 -512.500722 3 1 +2.7728 iter: 23 01:31:16 -2.79 -2.24 -512.967934 3 1 +3.3845 iter: 24 01:32:18 -3.09 -2.22 -512.296080 3 1 +2.7925 iter: 25 01:33:20 -3.63 -2.54 -512.287400 3 1 +2.9385 iter: 26 01:34:22 -3.70 -2.62 -512.342162 3 1 +3.0447 iter: 27 01:35:24 -3.50 -2.59 -512.367368 3 1 +3.1183 iter: 28 01:36:26 -3.63 -2.60 -512.284909 2 1 +3.0759 iter: 29 01:37:28 -4.04 -2.95 -512.277176 3 1 +2.8700 iter: 30 01:38:31 -4.36 -2.98 -512.288882 3 1 +2.9976 iter: 31 01:39:33 -4.52 -3.00 -512.282126 3 1 +2.9701 iter: 32 01:40:35 -4.80 -3.02 -512.281369 3 1 +2.9433 iter: 33 01:41:37 -4.90 -3.06 -512.290161 2 1 +2.9075 iter: 34 01:42:39 -4.74 -2.91 -512.293587 3 1 +2.9876 iter: 35 01:43:41 -4.67 -3.18 -512.288705 2 1 +2.9783 iter: 36 01:44:43 -4.80 -3.18 -512.290296 3 1 +2.9619 iter: 37 01:45:45 -4.93 -3.39 -512.296872 2 1 +3.0113 iter: 38 01:46:47 -5.43 -3.51 -512.301199 2 1 +3.0425 iter: 39 01:47:50 -5.58 -3.37 -512.298492 2 1 +3.0420 iter: 40 01:48:52 -5.35 -3.58 -512.298703 2 1 +3.0490 iter: 41 01:49:54 -5.39 -3.88 -512.305416 2 1 +3.0958 iter: 42 01:50:56 -5.70 -3.46 -512.304523 2 1 +3.1111 iter: 43 01:51:58 -5.98 -3.52 -512.303210 2 1 +3.1249 iter: 44 01:53:01 -6.12 -3.69 -512.301070 2 1 +3.1224 iter: 45 01:54:03 -6.21 -3.99 -512.302731 2 1 +3.1424 iter: 46 01:55:05 -6.01 -3.93 -512.303833 2 1 +3.1718 iter: 47 01:56:07 -5.76 -4.11 -512.303259 2 1 +3.1930 iter: 48 01:57:09 -5.87 -3.84 -512.303819 2 1 +3.2162 iter: 49 01:58:11 -5.93 -3.91 -512.304679 2 1 +3.2438 iter: 50 01:59:14 -6.12 -3.90 -512.306527 2 1 +3.2686 iter: 51 02:00:16 -6.17 -4.14 -512.306352 2 1 +3.2848 iter: 52 02:01:18 -6.29 -4.26 -512.306795 2 1 +3.3028 iter: 53 02:02:20 -6.47 -4.27 -512.306928 2 1 +3.3141 iter: 54 02:03:22 -6.60 -4.27 -512.307691 2 1 +3.3312 iter: 55 02:04:24 -6.79 -4.18 -512.307441 2 1 +3.3328 iter: 56 02:05:26 -6.83 -4.33 -512.308698 2 1 +3.3442 iter: 57 02:06:28 -6.92 -4.02 -512.308556 2 1 +3.3522 iter: 58 02:07:31 -6.00 -4.28 -512.309894 2 1 +3.3867 iter: 59 02:08:33 -5.47 -4.09 -512.315146 2 1 +3.4800 iter: 60 02:09:35 -5.41 -4.38 -512.316123 2 1 +3.5335 iter: 61 02:10:37 -5.58 -4.43 -512.313803 2 1 +3.5321 iter: 62 02:11:39 -5.94 -4.12 -512.312338 2 1 +3.5038 iter: 63 02:12:41 -6.56 -4.25 -512.313051 2 1 +3.4990 iter: 64 02:13:44 -6.93 -4.22 -512.312491 2 1 +3.4901 iter: 65 02:14:46 -5.42 -4.35 -512.320168 2 1 +3.6036 iter: 66 02:15:48 -5.52 -4.19 -512.323033 2 1 +3.6767 iter: 67 02:16:50 -5.47 -3.95 -512.318812 2 1 +3.6532 iter: 68 02:17:52 -6.43 -4.08 -512.319524 2 1 +3.6520 iter: 69 02:18:54 -6.24 -4.03 -512.321982 2 1 +3.6849 iter: 70 02:19:56 -5.96 -4.04 -512.324448 2 1 +3.7286 iter: 71 02:20:58 -5.45 -4.03 -512.313997 2 1 +3.6458 iter: 72 02:22:01 -5.06 -3.33 -512.326851 2 1 +3.7730 iter: 73 02:23:03 -5.34 -4.24 -512.328143 2 1 +3.8140 iter: 74 02:24:05 -5.46 -3.96 -512.330737 2 1 +3.8584 iter: 75 02:25:07 -5.74 -3.90 -512.331196 2 1 +3.8833 iter: 76 02:26:09 -5.52 -3.91 -512.322981 2 1 +3.8166 iter: 77 02:27:11 -5.75 -4.08 -512.322869 2 1 +3.7832 iter: 78 02:28:13 -5.51 -4.12 -512.314843 2 1 +3.6930 iter: 79 02:29:15 -5.43 -3.65 -512.322385 2 1 +3.7271 iter: 80 02:30:17 -6.37 -4.24 -512.321376 2 1 +3.7252 iter: 81 02:31:19 -6.88 -4.18 -512.321589 2 1 +3.7256 iter: 82 02:32:22 -6.47 -4.24 -512.323818 2 1 +3.7469 iter: 83 02:33:24 -6.03 -3.83 -512.327899 2 1 +3.7918 iter: 84 02:34:26 -6.05 -3.75 -512.325030 2 1 +3.7935 iter: 85 02:35:28 -5.74 -4.04 -512.327869 2 1 +3.8449 iter: 86 02:36:30 -5.32 -4.00 -512.334957 2 1 +3.9502 iter: 87 02:37:32 -5.34 -4.15 -512.336249 2 1 +4.0004 iter: 88 02:38:34 -4.93 -4.18 -512.320632 2 1 +3.8455 iter: 89 02:39:36 -5.14 -3.91 -512.329512 2 1 +3.8784 iter: 90 02:40:38 -5.17 -4.12 -512.338446 2 1 +4.0035 iter: 91 02:41:40 -4.97 -4.02 -512.343650 2 1 +4.1164 iter: 92 02:42:42 -5.04 -4.23 -512.347675 2 1 +4.2025 iter: 93 02:43:45 -5.30 -4.15 -512.346373 2 1 +4.2222 iter: 94 02:44:47 -5.26 -4.02 -512.335388 2 1 +4.1287 iter: 95 02:45:48 -5.24 -3.79 -512.331531 2 1 +4.0472 iter: 96 02:46:51 -5.34 -3.97 -512.339749 2 1 +4.0981 iter: 97 02:47:52 -4.98 -4.07 -512.352198 2 1 +4.2636 iter: 98 02:48:55 -4.94 -4.08 -512.357319 2 1 +4.3512 iter: 99 02:49:57 -5.26 -3.97 -512.354570 2 1 +4.3498 iter: 100 02:50:58 -5.48 -3.90 -512.359702 2 1 +4.4101 iter: 101 02:52:01 -5.16 -4.00 -512.369508 2 1 +4.5351 iter: 102 02:53:03 -5.24 -3.97 -512.368937 2 1 +4.5623 iter: 103 02:54:05 -5.23 -3.93 -512.374207 2 1 +4.6379 iter: 104 02:55:07 -4.70 -3.98 -512.390381 2 1 +4.8577 iter: 105 02:56:09 -4.69 -3.97 -512.397787 2 1 +4.9527 iter: 106 02:57:11 -4.81 -3.99 -512.403420 2 1 +5.0358 iter: 107 02:58:13 -5.13 -3.97 -512.400131 2 1 +5.0065 iter: 108 02:59:15 -5.83 -3.65 -512.398949 2 1 +5.0072 iter: 109 03:00:18 -5.59 -3.78 -512.391918 2 1 +4.9490 iter: 110 03:01:20 -5.88 -3.75 -512.393677 2 1 +4.9574 iter: 111 03:02:23 -4.92 -3.71 -512.409755 2 1 +5.1287 iter: 112 03:03:25 -4.36 -3.84 -512.423263 3 1 +5.3657 iter: 113 03:04:27 -4.53 -3.67 -512.432820 3 1 +5.4431 iter: 114 03:05:30 -4.91 -3.95 -512.434164 2 1 +5.4659 iter: 115 03:06:32 -5.38 -3.89 -512.433624 2 1 +5.4587 iter: 116 03:07:34 -5.74 -3.82 -512.430540 2 1 +5.4402 iter: 117 03:08:36 -5.94 -3.85 -512.434036 2 1 +5.4782 iter: 118 03:09:38 -6.11 -3.89 -512.435156 2 1 +5.4928 iter: 119 03:10:41 -5.05 -3.84 -512.442059 2 1 +5.6025 iter: 120 03:11:43 -5.27 -3.99 -512.444717 2 1 +5.6372 iter: 121 03:12:45 -5.25 -3.93 -512.452284 2 1 +5.6679 iter: 122 03:13:47 -5.55 -3.49 -512.446858 2 1 +5.6598 iter: 123 03:14:49 -5.51 -3.91 -512.444421 2 1 +5.6680 iter: 124 03:15:52 -5.65 -3.86 -512.442836 2 1 +5.6439 iter: 125 03:16:54 -5.15 -3.84 -512.439695 2 1 +5.5807 iter: 126 03:17:56 -5.00 -4.01 -512.436559 2 1 +5.5328 iter: 127 03:18:58 -5.20 -3.79 -512.444897 2 1 +5.5688 iter: 128 03:20:01 -5.85 -3.82 -512.442125 2 1 +5.5622 iter: 129 03:21:02 -6.34 -4.20 -512.441815 2 1 +5.5612 iter: 130 03:22:05 -6.31 -4.18 -512.444018 2 1 +5.5798 iter: 131 03:23:07 -5.73 -4.27 -512.446999 2 1 +5.6123 iter: 132 03:24:09 -5.31 -4.33 -512.451034 2 1 +5.6570 iter: 133 03:25:11 -5.26 -4.43 -512.453002 2 1 +5.6831 iter: 134 03:26:14 -5.60 -4.43 -512.454298 2 1 +5.6956 iter: 135 03:27:16 -6.03 -4.39 -512.454705 2 1 +5.6998 iter: 136 03:28:18 -6.47 -4.33 -512.455041 2 1 +5.7018 iter: 137 03:29:20 -6.71 -4.30 -512.455082 2 1 +5.7049 iter: 138 03:30:22 -6.63 -4.39 -512.455717 1 1 +5.7105 iter: 139 03:31:25 -6.35 -4.39 -512.456867 2 1 +5.7190 iter: 140 03:32:27 -5.51 -4.41 -512.458817 2 1 +5.7460 iter: 141 03:33:29 -5.74 -4.44 -512.459694 2 1 +5.7494 iter: 142 03:34:31 -5.94 -4.52 -512.460181 2 1 +5.7532 iter: 143 03:35:34 -6.53 -4.51 -512.460429 2 1 +5.7542 iter: 144 03:36:36 -7.01 -4.39 -512.460692 2 1 +5.7490 iter: 145 03:37:38 -6.43 -4.30 -512.459185 2 1 +5.7426 iter: 146 03:38:40 -6.45 -4.38 -512.460070 2 1 +5.7483 iter: 147 03:39:42 -6.75 -4.43 -512.459861 2 1 +5.7302 iter: 148 03:40:45 -6.30 -4.60 -512.460963 2 1 +5.7225 iter: 149 03:41:47 -6.29 -4.71 -512.460919 1 1 +5.7037 iter: 150 03:42:49 -6.40 -4.84 -512.461208 2 1 +5.6904 iter: 151 03:43:52 -6.80 -4.81 -512.461138 2 1 +5.6838 iter: 152 03:44:54 -7.21 -4.80 -512.461136 2 1 +5.6827 iter: 153 03:45:56 -7.42 -4.79 -512.461003 2 1 +5.6776 Converged after 153 iterations. Dipole moment: (-54.293689, -49.408163, -0.224844) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.716347) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001960) 1 O ( 0.000000, 0.000000, 0.024037) 2 O ( 0.000000, 0.000000, -0.009435) 3 O ( 0.000000, 0.000000, -0.009432) 4 O ( 0.000000, 0.000000, -0.000584) 5 O ( 0.000000, 0.000000, 0.006494) 6 O ( 0.000000, 0.000000, -0.001320) 7 O ( 0.000000, 0.000000, -0.001313) 8 O ( 0.000000, 0.000000, 0.046059) 9 O ( 0.000000, 0.000000, -0.001873) 10 O ( 0.000000, 0.000000, -0.005537) 11 O ( 0.000000, 0.000000, -0.005484) 12 O ( 0.000000, 0.000000, 0.248407) 13 O ( 0.000000, 0.000000, 0.011695) 14 O ( 0.000000, 0.000000, -0.002004) 15 O ( 0.000000, 0.000000, 0.024053) 16 O ( 0.000000, 0.000000, -0.010380) 17 O ( 0.000000, 0.000000, -0.010382) 18 O ( 0.000000, 0.000000, -0.000314) 19 O ( 0.000000, 0.000000, 0.006468) 20 O ( 0.000000, 0.000000, -0.001310) 21 O ( 0.000000, 0.000000, -0.001318) 22 O ( 0.000000, 0.000000, 0.045400) 23 O ( 0.000000, 0.000000, -0.002202) 24 O ( 0.000000, 0.000000, -0.003460) 25 O ( 0.000000, 0.000000, -0.003497) 26 O ( 0.000000, 0.000000, 0.247591) 27 O ( 0.000000, 0.000000, 0.029831) 28 O ( 0.000000, 0.000000, 0.029599) 29 O ( 0.000000, 0.000000, -0.005540) 30 O ( 0.000000, 0.000000, 0.022696) 31 O ( 0.000000, 0.000000, -0.010360) 32 O ( 0.000000, 0.000000, -0.010359) 33 O ( 0.000000, 0.000000, -0.000668) 34 O ( 0.000000, 0.000000, -0.000956) 35 O ( 0.000000, 0.000000, -0.001287) 36 O ( 0.000000, 0.000000, -0.001293) 37 O ( 0.000000, 0.000000, 0.012765) 38 O ( 0.000000, 0.000000, 0.067283) 39 O ( 0.000000, 0.000000, -0.003449) 40 O ( 0.000000, 0.000000, -0.003504) 41 O ( 0.000000, 0.000000, 0.030364) 42 O ( 0.000000, 0.000000, 0.030043) 43 O ( 0.000000, 0.000000, 0.135445) 44 O ( 0.000000, 0.000000, 0.135362) 45 O ( 0.000000, 0.000000, 0.134095) 46 Ru ( 0.000000, 0.000000, -0.149296) 47 Ru ( 0.000000, 0.000000, 0.549253) 48 Ru ( 0.000000, 0.000000, -0.073549) 49 Ru ( 0.000000, 0.000000, 0.088166) 50 Ru ( 0.000000, 0.000000, -0.249509) 51 Ru ( 0.000000, 0.000000, 0.005706) 52 Ru ( 0.000000, 0.000000, 0.017082) 53 Ru ( 0.000000, 0.000000, 1.003296) 54 Ru ( 0.000000, 0.000000, -0.150063) 55 Ru ( 0.000000, 0.000000, 0.554616) 56 Ru ( 0.000000, 0.000000, -0.073404) 57 Ru ( 0.000000, 0.000000, 0.061564) 58 Ru ( 0.000000, 0.000000, -0.248545) 59 Ru ( 0.000000, 0.000000, 0.056428) 60 Ru ( 0.000000, 0.000000, 0.018611) 61 Ru ( 0.000000, 0.000000, -0.184490) 62 Ru ( 0.000000, 0.000000, 0.554789) 63 Ru ( 0.000000, 0.000000, -0.062966) 64 Ru ( 0.000000, 0.000000, 0.061679) 65 Ru ( 0.000000, 0.000000, -0.164081) 66 Ru ( 0.000000, 0.000000, 0.055757) 67 O ( 0.000000, 0.000000, -0.007587) 68 O ( 0.000000, 0.000000, -0.009322) 69 O ( 0.000000, 0.000000, 0.011668) 70 Ni ( 0.000000, 0.000000, 0.818339) 71 Ni ( 0.000000, 0.000000, 0.807060) 72 Ni ( 0.000000, 0.000000, 0.702313) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +380.435643 Potential: -533.630489 External: +0.000000 XC: -382.259519 Entropy (-ST): -1.691543 Local: +23.839134 -------------------------- Free energy: -513.306775 Extrapolated: -512.461003 Dipole-layer corrected work functions: 5.651727, 6.333883 eV Spin contamination: 1.770028 electrons Fermi level: -5.99281 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20402 0.29736 -5.92454 0.11189 0 338 -6.17804 0.28813 -5.87592 0.07902 0 339 -6.12749 0.26454 -5.87206 0.07672 0 340 -6.01818 0.18770 -5.86639 0.07342 1 337 -6.17560 0.28717 -5.88549 0.08493 1 338 -6.14103 0.27164 -5.86195 0.07091 1 339 -6.08881 0.24105 -5.83001 0.05470 1 340 -6.03408 0.20058 -5.78710 0.03778 No gap Forces in eV/Ang: 0 O -0.00011 0.01199 -0.36069 1 O 0.00005 -0.00755 0.39787 2 O -0.47383 -0.00013 -0.67218 3 O 0.47391 -0.00010 -0.67210 4 O -0.00139 -0.14514 -0.12631 5 O -0.00095 0.16031 0.39383 6 O -0.00630 0.00009 -0.07936 7 O 0.00598 -0.00038 -0.08089 8 O 0.00207 0.61669 -0.71725 9 O -0.00064 0.03401 -0.18348 10 O 0.07046 0.00174 -0.06919 11 O -0.06988 0.00095 -0.06799 12 O -0.01403 -0.34818 -0.13918 13 O 0.12371 0.00083 -0.05099 14 O -0.00013 -0.01385 -0.36034 15 O 0.00047 0.00986 0.39743 16 O -0.46639 -0.00277 -0.67035 17 O 0.46642 -0.00279 -0.67031 18 O -0.00055 0.14665 -0.13598 19 O -0.00101 -0.17592 0.39025 20 O -0.04932 -0.00561 -0.04082 21 O 0.04897 -0.00565 -0.04240 22 O 0.00581 -0.62935 -0.70989 23 O 0.00226 -0.02520 -0.17680 24 O -0.05229 0.01251 -0.04841 25 O 0.05001 0.01279 -0.04787 26 O -0.01197 0.35347 -0.14010 27 O 0.18017 0.12293 0.96065 28 O -0.17626 0.14259 0.97129 29 O 0.00004 -0.00064 -0.38001 30 O 0.00037 -0.00075 0.45724 31 O -0.46652 0.00285 -0.67058 32 O 0.46649 0.00281 -0.67053 33 O -0.00280 0.00113 0.03218 34 O -0.00210 -0.00262 0.63654 35 O -0.04683 0.00241 -0.04413 36 O 0.04672 0.00285 -0.04492 37 O 0.00661 -0.00309 1.55261 38 O 0.00076 0.00617 -1.35428 39 O -0.05311 -0.01275 -0.05103 40 O 0.05067 -0.01253 -0.05010 41 O 0.18613 -0.11339 0.94544 42 O -0.18103 -0.12865 0.96025 43 O 0.00006 -0.00078 1.49889 44 O 0.00006 0.00129 1.49850 45 O 0.00008 0.00028 1.50865 46 Ru 0.00002 -0.00134 1.66817 47 Ru -0.00033 0.00019 -2.43245 48 Ru -0.00031 0.02959 0.37703 49 Ru 0.00068 -0.00011 -0.32073 50 Ru -0.00151 -0.09589 0.36698 51 Ru -0.00146 0.00270 0.15328 52 Ru 0.00926 -1.37655 0.03537 53 Ru -0.00143 -0.00100 -0.00412 54 Ru -0.00001 0.00121 1.66765 55 Ru -0.00040 -0.00904 -2.44402 56 Ru -0.00137 -0.04025 0.38750 57 Ru 0.00055 0.05203 -0.34423 58 Ru -0.00156 0.09457 0.36828 59 Ru 0.00031 0.03236 0.71306 60 Ru 0.00804 1.37716 0.03838 61 Ru 0.00002 0.00005 1.65918 62 Ru -0.00007 0.00849 -2.44583 63 Ru -0.00109 0.00181 0.40645 64 Ru 0.00031 -0.04811 -0.34173 65 Ru -0.00255 0.00413 -0.28169 66 Ru 0.00022 -0.03504 0.70999 67 O -0.00727 -0.17437 0.09234 68 O -0.00545 0.18529 0.08818 69 O -0.12518 0.00149 -0.04339 70 Ni -0.00247 1.07188 -0.37051 71 Ni -0.00333 -1.07315 -0.37207 72 Ni 0.00871 0.01077 -2.81679 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.197325 0.000823 20.162473 ( 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 -0.001693 0.023433 23.347908 ( 0.0000, 0.0000, 0.0000) 9 O 3.196375 0.005826 22.719506 ( 0.0000, 0.0000, 0.0000) 10 O 1.244712 1.550940 21.415893 ( 0.0000, 0.0000, 0.0000) 11 O 5.149276 1.551162 21.415814 ( 0.0000, 0.0000, 0.0000) 12 O -0.006859 0.067241 25.808686 ( 0.0000, 0.0000, 0.0000) 13 O 4.408278 1.553528 24.659505 ( 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 3.196870 3.104666 20.164082 ( 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 -0.001663 3.078237 23.345811 ( 0.0000, 0.0000, 0.0000) 23 O 3.194639 3.099370 22.714895 ( 0.0000, 0.0000, 0.0000) 24 O 1.245038 4.650863 21.408545 ( 0.0000, 0.0000, 0.0000) 25 O 5.147589 4.650097 21.407842 ( 0.0000, 0.0000, 0.0000) 26 O -0.007454 3.039901 25.807137 ( 0.0000, 0.0000, 0.0000) 27 O 4.411876 4.697244 24.584723 ( 0.0000, 0.0000, 0.0000) 28 O 1.974556 4.696378 24.582382 ( 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 3.196914 6.216645 20.179011 ( 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 -0.003624 6.214882 23.321926 ( 0.0000, 0.0000, 0.0000) 38 O 3.195852 6.216474 22.614051 ( 0.0000, 0.0000, 0.0000) 39 O 1.245155 7.781412 21.409932 ( 0.0000, 0.0000, 0.0000) 40 O 5.147926 7.782009 21.409120 ( 0.0000, 0.0000, 0.0000) 41 O 4.412196 7.730989 24.591086 ( 0.0000, 0.0000, 0.0000) 42 O 1.976194 7.733503 24.588515 ( 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 -0.000867 -0.005586 21.444850 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196967 1.551589 21.460951 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194314 -0.060526 24.854894 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003552 1.552581 24.740850 ( 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 -0.000942 3.110423 21.443684 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196247 4.655920 21.456141 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193463 3.162840 24.853073 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001301 6.215861 21.443105 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196647 7.777040 21.457288 ( 0.0000, 0.0000, 0.0000) 67 O 3.190037 3.153578 26.544498 ( 0.0000, 0.0000, 0.0000) 68 O 3.199086 -0.040852 26.546483 ( 0.0000, 0.0000, 0.0000) 69 O 1.980559 1.552088 24.662137 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003691 7.746437 24.570047 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003895 4.682030 24.568373 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193393 6.213599 24.893443 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:48:16 -1.75 +inf -513.569282 3 1 +5.2024 iter: 2 03:49:18 -1.60 -2.20 -577.104691 34 1 +0.3656 iter: 3 03:50:21 -1.83 -1.29 -512.772681 36 1 +3.8352 iter: 4 03:51:23 -2.24 -2.55 -513.223346 3 1 +4.8580 iter: 5 03:52:26 -2.91 -2.33 -513.092117 3 1 +5.0507 iter: 6 03:53:28 -3.41 -2.41 -512.795301 2 1 +5.3306 iter: 7 03:54:31 -3.68 -3.04 -512.815590 3 1 +5.3528 iter: 8 03:55:33 -4.04 -2.81 -512.798665 3 1 +5.4280 iter: 9 03:56:35 -4.28 -3.16 -512.806783 2 1 +5.4854 iter: 10 03:57:38 -4.74 -3.27 -512.796383 3 1 +5.4471 iter: 11 03:58:40 -4.75 -3.28 -512.796477 2 1 +5.4387 iter: 12 03:59:43 -4.72 -3.23 -512.806789 2 1 +5.4388 iter: 13 04:00:45 -5.11 -3.30 -512.801809 2 1 +5.4598 iter: 14 04:01:47 -5.31 -3.60 -512.803373 3 1 +5.4353 iter: 15 04:02:49 -5.36 -3.45 -512.799227 2 1 +5.4371 iter: 16 04:03:52 -5.60 -3.84 -512.802440 2 1 +5.4443 iter: 17 04:04:54 -6.16 -3.66 -512.801624 2 1 +5.4443 iter: 18 04:05:56 -6.36 -3.75 -512.800247 2 1 +5.4448 iter: 19 04:06:59 -6.25 -4.01 -512.801472 2 1 +5.4470 iter: 20 04:08:01 -6.07 -3.93 -512.799189 2 1 +5.4437 iter: 21 04:09:04 -6.27 -4.04 -512.799617 2 1 +5.4501 iter: 22 04:10:06 -6.70 -3.97 -512.799902 2 1 +5.4455 iter: 23 04:11:08 -6.71 -4.17 -512.800881 2 1 +5.4460 iter: 24 04:12:10 -6.89 -4.43 -512.800804 2 1 +5.4426 iter: 25 04:13:13 -7.01 -4.48 -512.800925 2 1 +5.4410 iter: 26 04:14:15 -7.06 -4.45 -512.801600 2 1 +5.4391 iter: 27 04:15:17 -7.23 -4.61 -512.801495 2 1 +5.4385 iter: 28 04:16:19 -7.26 -4.71 -512.801481 2 1 +5.4344 iter: 29 04:17:22 -7.38 -4.69 -512.801782 2 1 +5.4344 iter: 30 04:18:24 -7.48 -4.89 -512.801919 2 1 +5.4332 Converged after 30 iterations. Dipole moment: (-54.281280, -48.570921, -0.231909) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.439827) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003153) 1 O ( 0.000000, 0.000000, 0.023401) 2 O ( 0.000000, 0.000000, -0.012334) 3 O ( 0.000000, 0.000000, -0.012330) 4 O ( 0.000000, 0.000000, -0.001121) 5 O ( 0.000000, 0.000000, 0.007577) 6 O ( 0.000000, 0.000000, -0.001602) 7 O ( 0.000000, 0.000000, -0.001595) 8 O ( 0.000000, 0.000000, 0.043726) 9 O ( 0.000000, 0.000000, -0.001604) 10 O ( 0.000000, 0.000000, -0.005212) 11 O ( 0.000000, 0.000000, -0.005155) 12 O ( 0.000000, 0.000000, 0.237299) 13 O ( 0.000000, 0.000000, 0.012854) 14 O ( 0.000000, 0.000000, -0.003187) 15 O ( 0.000000, 0.000000, 0.023408) 16 O ( 0.000000, 0.000000, -0.013064) 17 O ( 0.000000, 0.000000, -0.013066) 18 O ( 0.000000, 0.000000, -0.000834) 19 O ( 0.000000, 0.000000, 0.007542) 20 O ( 0.000000, 0.000000, -0.001525) 21 O ( 0.000000, 0.000000, -0.001533) 22 O ( 0.000000, 0.000000, 0.043006) 23 O ( 0.000000, 0.000000, -0.001925) 24 O ( 0.000000, 0.000000, -0.003637) 25 O ( 0.000000, 0.000000, -0.003681) 26 O ( 0.000000, 0.000000, 0.236629) 27 O ( 0.000000, 0.000000, 0.029200) 28 O ( 0.000000, 0.000000, 0.029023) 29 O ( 0.000000, 0.000000, -0.006906) 30 O ( 0.000000, 0.000000, 0.021830) 31 O ( 0.000000, 0.000000, -0.013058) 32 O ( 0.000000, 0.000000, -0.013057) 33 O ( 0.000000, 0.000000, -0.000472) 34 O ( 0.000000, 0.000000, -0.000193) 35 O ( 0.000000, 0.000000, -0.001502) 36 O ( 0.000000, 0.000000, -0.001508) 37 O ( 0.000000, 0.000000, 0.012278) 38 O ( 0.000000, 0.000000, 0.059405) 39 O ( 0.000000, 0.000000, -0.003622) 40 O ( 0.000000, 0.000000, -0.003683) 41 O ( 0.000000, 0.000000, 0.029707) 42 O ( 0.000000, 0.000000, 0.029430) 43 O ( 0.000000, 0.000000, 0.138498) 44 O ( 0.000000, 0.000000, 0.138360) 45 O ( 0.000000, 0.000000, 0.136153) 46 Ru ( 0.000000, 0.000000, -0.189808) 47 Ru ( 0.000000, 0.000000, 0.566931) 48 Ru ( 0.000000, 0.000000, -0.084364) 49 Ru ( 0.000000, 0.000000, 0.094019) 50 Ru ( 0.000000, 0.000000, -0.250418) 51 Ru ( 0.000000, 0.000000, 0.028621) 52 Ru ( 0.000000, 0.000000, 0.013984) 53 Ru ( 0.000000, 0.000000, 0.957603) 54 Ru ( 0.000000, 0.000000, -0.190077) 55 Ru ( 0.000000, 0.000000, 0.560904) 56 Ru ( 0.000000, 0.000000, -0.084231) 57 Ru ( 0.000000, 0.000000, 0.067107) 58 Ru ( 0.000000, 0.000000, -0.249538) 59 Ru ( 0.000000, 0.000000, 0.047853) 60 Ru ( 0.000000, 0.000000, 0.015397) 61 Ru ( 0.000000, 0.000000, -0.218715) 62 Ru ( 0.000000, 0.000000, 0.561723) 63 Ru ( 0.000000, 0.000000, -0.071012) 64 Ru ( 0.000000, 0.000000, 0.067222) 65 Ru ( 0.000000, 0.000000, -0.156963) 66 Ru ( 0.000000, 0.000000, 0.047595) 67 O ( 0.000000, 0.000000, -0.011214) 68 O ( 0.000000, 0.000000, -0.012877) 69 O ( 0.000000, 0.000000, 0.012848) 70 Ni ( 0.000000, 0.000000, 0.804551) 71 Ni ( 0.000000, 0.000000, 0.792575) 72 Ni ( 0.000000, 0.000000, 0.648912) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +380.743759 Potential: -533.957642 External: +0.000000 XC: -382.596023 Entropy (-ST): -1.677629 Local: +23.846801 -------------------------- Free energy: -513.640733 Extrapolated: -512.801919 Dipole-layer corrected work functions: 5.651343, 6.354935 eV Spin contamination: 1.928390 electrons Fermi level: -6.00314 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20229 0.29330 -5.94037 0.11601 0 338 -6.18654 0.28741 -5.88913 0.08077 0 339 -6.12815 0.25911 -5.88868 0.08049 0 340 -6.02910 0.18818 -5.87616 0.07310 1 337 -6.17935 0.28449 -5.90314 0.08965 1 338 -6.14918 0.27053 -5.87362 0.07166 1 339 -6.10277 0.24345 -5.85490 0.06169 1 340 -6.04162 0.19834 -5.80382 0.03997 No gap Forces in eV/Ang: 0 O -0.00012 0.00796 -0.35811 1 O 0.00007 -0.00589 0.40813 2 O -0.47124 -0.00014 -0.67119 3 O 0.47132 -0.00010 -0.67110 4 O -0.00066 -0.13508 -0.02599 5 O -0.00101 0.15583 0.41287 6 O -0.00330 0.00005 -0.08237 7 O 0.00298 -0.00042 -0.08395 8 O 0.00001 0.60180 -0.53753 9 O -0.00082 -0.00552 -0.05235 10 O 0.06921 0.00102 -0.05904 11 O -0.07125 0.00024 -0.05834 12 O 0.00081 -0.28423 -0.19111 13 O 0.06126 0.00299 -0.01382 14 O -0.00013 -0.00967 -0.35779 15 O 0.00046 0.00834 0.40749 16 O -0.46291 -0.00283 -0.66965 17 O 0.46295 -0.00283 -0.66961 18 O 0.00033 0.14491 -0.04139 19 O -0.00109 -0.17147 0.40980 20 O -0.04996 -0.00339 -0.04594 21 O 0.04958 -0.00346 -0.04759 22 O 0.00244 -0.57496 -0.53443 23 O 0.00039 0.00523 -0.05059 24 O -0.06254 0.03787 0.00059 25 O 0.05948 0.03748 0.00172 26 O 0.00234 0.29304 -0.18995 27 O 0.13454 0.17596 0.81505 28 O -0.13705 0.18114 0.81486 29 O 0.00004 -0.00074 -0.38239 30 O 0.00039 -0.00076 0.46475 31 O -0.46310 0.00291 -0.66988 32 O 0.46307 0.00286 -0.66983 33 O -0.00221 0.00078 0.04911 34 O -0.00225 -0.00256 0.63231 35 O -0.04747 0.00021 -0.04924 36 O 0.04734 0.00066 -0.05011 37 O 0.00490 0.00595 1.13986 38 O 0.00385 0.00406 -0.88135 39 O -0.06280 -0.03772 -0.00185 40 O 0.06029 -0.03725 -0.00061 41 O 0.14163 -0.16951 0.80243 42 O -0.13465 -0.18685 0.81924 43 O 0.00007 0.00025 1.49800 44 O 0.00006 0.00014 1.49771 45 O 0.00008 0.00040 1.51148 46 Ru 0.00002 -0.00203 1.66584 47 Ru -0.00034 0.00030 -2.43940 48 Ru -0.00039 0.01638 0.39085 49 Ru 0.00071 -0.00020 -0.30877 50 Ru -0.00096 -0.01325 0.13389 51 Ru -0.00163 0.00378 -0.00546 52 Ru 0.00591 -0.83136 0.14754 53 Ru -0.00034 -0.00020 0.00586 54 Ru -0.00002 0.00195 1.66537 55 Ru -0.00039 -0.00659 -2.44874 56 Ru -0.00140 -0.02709 0.40060 57 Ru 0.00064 0.03296 -0.33209 58 Ru -0.00094 0.01346 0.13541 59 Ru -0.00049 -0.11864 0.30206 60 Ru 0.00412 0.83245 0.14789 61 Ru 0.00002 0.00001 1.65826 62 Ru -0.00009 0.00588 -2.45057 63 Ru -0.00122 0.00180 0.43895 64 Ru 0.00038 -0.02894 -0.32960 65 Ru -0.00213 0.00216 -0.02054 66 Ru -0.00055 0.11750 0.29933 67 O -0.00175 -0.18939 0.03543 68 O -0.00687 0.19257 0.02285 69 O -0.06163 0.00197 -0.01127 70 Ni 0.00029 0.92438 -0.25779 71 Ni -0.00072 -0.90927 -0.25599 72 Ni 0.00322 0.00484 -2.65655 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.197313 -0.001215 20.161897 ( 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 -0.001689 0.032454 23.339539 ( 0.0000, 0.0000, 0.0000) 9 O 3.196363 0.005818 22.718478 ( 0.0000, 0.0000, 0.0000) 10 O 1.245749 1.550956 21.414992 ( 0.0000, 0.0000, 0.0000) 11 O 5.148214 1.551167 21.414924 ( 0.0000, 0.0000, 0.0000) 12 O -0.006874 0.062873 25.805927 ( 0.0000, 0.0000, 0.0000) 13 O 4.409310 1.553569 24.659229 ( 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 3.196873 3.106835 20.163286 ( 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 -0.001621 3.069543 23.337496 ( 0.0000, 0.0000, 0.0000) 23 O 3.194649 3.099391 22.713903 ( 0.0000, 0.0000, 0.0000) 24 O 1.244123 4.651382 21.408462 ( 0.0000, 0.0000, 0.0000) 25 O 5.148460 4.650611 21.407775 ( 0.0000, 0.0000, 0.0000) 26 O -0.007446 3.044394 25.804392 ( 0.0000, 0.0000, 0.0000) 27 O 4.413972 4.699774 24.597176 ( 0.0000, 0.0000, 0.0000) 28 O 1.972435 4.699013 24.594852 ( 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 3.196880 6.216657 20.179714 ( 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 -0.003547 6.214955 23.339732 ( 0.0000, 0.0000, 0.0000) 38 O 3.195903 6.216539 22.599995 ( 0.0000, 0.0000, 0.0000) 39 O 1.244234 7.780895 21.409812 ( 0.0000, 0.0000, 0.0000) 40 O 5.148809 7.781499 21.409018 ( 0.0000, 0.0000, 0.0000) 41 O 4.414396 7.728560 24.603345 ( 0.0000, 0.0000, 0.0000) 42 O 1.974095 7.730819 24.601022 ( 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 -0.000882 -0.005938 21.447287 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196943 1.551643 21.461166 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194409 -0.073970 24.856889 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003559 1.552576 24.740919 ( 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 -0.000957 3.110776 21.446144 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196242 4.654429 21.461424 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193532 3.176299 24.855079 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001333 6.215897 21.442309 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196640 7.778510 21.462529 ( 0.0000, 0.0000, 0.0000) 67 O 3.190001 3.150775 26.545134 ( 0.0000, 0.0000, 0.0000) 68 O 3.198986 -0.037987 26.546947 ( 0.0000, 0.0000, 0.0000) 69 O 1.979519 1.552117 24.661909 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003692 7.760527 24.565983 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003911 4.668135 24.564331 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193451 6.213683 24.853443 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:20:42 -1.92 +inf -514.031922 3 1 +4.8718 iter: 2 04:21:45 -1.52 -2.16 -593.602733 36 1 +0.3633 iter: 3 04:22:47 -1.79 -1.26 -513.368881 37 1 +3.4597 iter: 4 04:23:49 -2.24 -2.29 -513.111190 3 1 +4.8095 iter: 5 04:24:52 -2.76 -2.66 -513.274129 3 1 +4.9677 iter: 6 04:25:54 -3.40 -2.48 -513.063478 3 1 +5.1913 iter: 7 04:26:56 -3.85 -3.03 -513.044415 3 1 +5.2190 iter: 8 04:27:58 -4.21 -3.14 -513.044721 2 1 +5.2738 iter: 9 04:29:01 -4.51 -3.32 -513.054617 2 1 +5.2868 iter: 10 04:30:03 -4.78 -3.27 -513.042383 2 1 +5.2888 iter: 11 04:31:06 -5.09 -3.26 -513.045841 2 1 +5.2819 iter: 12 04:32:08 -5.26 -3.48 -513.048333 3 1 +5.3129 iter: 13 04:33:11 -5.42 -3.55 -513.046069 3 1 +5.3000 iter: 14 04:34:13 -5.19 -3.70 -513.046719 2 1 +5.2966 iter: 15 04:35:15 -5.26 -3.84 -513.047997 2 1 +5.2993 iter: 16 04:36:17 -5.64 -3.85 -513.043318 2 1 +5.3128 iter: 17 04:37:20 -5.53 -3.38 -513.048411 2 1 +5.3046 iter: 18 04:38:22 -6.01 -3.83 -513.048436 2 1 +5.2997 iter: 19 04:39:24 -6.20 -3.87 -513.046806 2 1 +5.2990 iter: 20 04:40:27 -6.63 -4.18 -513.047305 2 1 +5.3047 iter: 21 04:41:29 -6.76 -4.19 -513.046949 2 1 +5.3037 iter: 22 04:42:32 -6.73 -4.31 -513.047407 2 1 +5.3009 iter: 23 04:43:34 -6.53 -4.34 -513.047544 2 1 +5.3034 iter: 24 04:44:36 -6.76 -4.53 -513.046888 2 1 +5.3042 iter: 25 04:45:38 -7.05 -4.19 -513.047764 2 1 +5.3034 iter: 26 04:46:41 -7.40 -4.58 -513.048112 2 1 +5.3041 iter: 27 04:47:43 -7.53 -4.55 -513.047924 2 1 +5.3019 Converged after 27 iterations. Dipole moment: (-54.288097, -48.166372, -0.235725) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.304279) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003585) 1 O ( 0.000000, 0.000000, 0.023404) 2 O ( 0.000000, 0.000000, -0.013443) 3 O ( 0.000000, 0.000000, -0.013439) 4 O ( 0.000000, 0.000000, -0.001671) 5 O ( 0.000000, 0.000000, 0.007965) 6 O ( 0.000000, 0.000000, -0.001723) 7 O ( 0.000000, 0.000000, -0.001716) 8 O ( 0.000000, 0.000000, 0.043005) 9 O ( 0.000000, 0.000000, -0.001488) 10 O ( 0.000000, 0.000000, -0.004879) 11 O ( 0.000000, 0.000000, -0.004821) 12 O ( 0.000000, 0.000000, 0.231591) 13 O ( 0.000000, 0.000000, 0.014210) 14 O ( 0.000000, 0.000000, -0.003609) 15 O ( 0.000000, 0.000000, 0.023410) 16 O ( 0.000000, 0.000000, -0.014001) 17 O ( 0.000000, 0.000000, -0.014003) 18 O ( 0.000000, 0.000000, -0.001384) 19 O ( 0.000000, 0.000000, 0.007934) 20 O ( 0.000000, 0.000000, -0.001541) 21 O ( 0.000000, 0.000000, -0.001548) 22 O ( 0.000000, 0.000000, 0.042250) 23 O ( 0.000000, 0.000000, -0.001783) 24 O ( 0.000000, 0.000000, -0.003761) 25 O ( 0.000000, 0.000000, -0.003808) 26 O ( 0.000000, 0.000000, 0.230952) 27 O ( 0.000000, 0.000000, 0.029121) 28 O ( 0.000000, 0.000000, 0.028979) 29 O ( 0.000000, 0.000000, -0.007361) 30 O ( 0.000000, 0.000000, 0.021692) 31 O ( 0.000000, 0.000000, -0.014004) 32 O ( 0.000000, 0.000000, -0.014003) 33 O ( 0.000000, 0.000000, -0.000626) 34 O ( 0.000000, 0.000000, 0.000007) 35 O ( 0.000000, 0.000000, -0.001520) 36 O ( 0.000000, 0.000000, -0.001525) 37 O ( 0.000000, 0.000000, 0.012768) 38 O ( 0.000000, 0.000000, 0.052081) 39 O ( 0.000000, 0.000000, -0.003747) 40 O ( 0.000000, 0.000000, -0.003811) 41 O ( 0.000000, 0.000000, 0.029593) 42 O ( 0.000000, 0.000000, 0.029352) 43 O ( 0.000000, 0.000000, 0.139692) 44 O ( 0.000000, 0.000000, 0.139546) 45 O ( 0.000000, 0.000000, 0.137065) 46 Ru ( 0.000000, 0.000000, -0.206085) 47 Ru ( 0.000000, 0.000000, 0.576638) 48 Ru ( 0.000000, 0.000000, -0.087555) 49 Ru ( 0.000000, 0.000000, 0.097028) 50 Ru ( 0.000000, 0.000000, -0.254282) 51 Ru ( 0.000000, 0.000000, 0.047082) 52 Ru ( 0.000000, 0.000000, 0.009587) 53 Ru ( 0.000000, 0.000000, 0.952970) 54 Ru ( 0.000000, 0.000000, -0.206074) 55 Ru ( 0.000000, 0.000000, 0.565808) 56 Ru ( 0.000000, 0.000000, -0.087450) 57 Ru ( 0.000000, 0.000000, 0.068600) 58 Ru ( 0.000000, 0.000000, -0.253433) 59 Ru ( 0.000000, 0.000000, 0.032978) 60 Ru ( 0.000000, 0.000000, 0.010830) 61 Ru ( 0.000000, 0.000000, -0.229602) 62 Ru ( 0.000000, 0.000000, 0.566734) 63 Ru ( 0.000000, 0.000000, -0.072506) 64 Ru ( 0.000000, 0.000000, 0.068725) 65 Ru ( 0.000000, 0.000000, -0.145264) 66 Ru ( 0.000000, 0.000000, 0.032867) 67 O ( 0.000000, 0.000000, -0.015021) 68 O ( 0.000000, 0.000000, -0.016568) 69 O ( 0.000000, 0.000000, 0.014221) 70 Ni ( 0.000000, 0.000000, 0.799045) 71 Ni ( 0.000000, 0.000000, 0.786985) 72 Ni ( 0.000000, 0.000000, 0.608419) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.761424 Potential: -534.837602 External: +0.000000 XC: -382.993173 Entropy (-ST): -1.661574 Local: +23.852215 -------------------------- Free energy: -513.878710 Extrapolated: -513.047924 Dipole-layer corrected work functions: 5.650812, 6.365981 eV Spin contamination: 2.000486 electrons Fermi level: -6.00840 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19932 0.29031 -5.94772 0.11760 0 338 -6.19152 0.28730 -5.89806 0.08304 0 339 -6.12642 0.25500 -5.89586 0.08167 0 340 -6.03621 0.18969 -5.88103 0.07288 1 337 -6.18160 0.28322 -5.91485 0.09394 1 338 -6.15410 0.27036 -5.87924 0.07186 1 339 -6.11303 0.24669 -5.86738 0.06541 1 340 -6.04584 0.19751 -5.81219 0.04108 No gap Forces in eV/Ang: 0 O -0.00012 0.00480 -0.35595 1 O 0.00008 -0.00428 0.41509 2 O -0.47033 -0.00013 -0.67084 3 O 0.47042 -0.00010 -0.67076 4 O -0.00047 -0.11606 0.01982 5 O -0.00104 0.15151 0.42263 6 O -0.00227 -0.00004 -0.08188 7 O 0.00195 -0.00050 -0.08345 8 O -0.00157 0.51036 -0.38974 9 O -0.00091 -0.03041 0.02750 10 O 0.07218 0.00052 -0.06531 11 O -0.07662 -0.00022 -0.06542 12 O 0.00701 -0.21343 -0.19440 13 O 0.02658 0.00408 0.00629 14 O -0.00013 -0.00650 -0.35565 15 O 0.00044 0.00674 0.41440 16 O -0.46233 -0.00294 -0.66955 17 O 0.46236 -0.00295 -0.66950 18 O 0.00068 0.12654 0.00549 19 O -0.00115 -0.16738 0.41979 20 O -0.05096 -0.00127 -0.04846 21 O 0.05057 -0.00136 -0.05015 22 O -0.00517 -0.47170 -0.38015 23 O 0.00015 0.02783 0.02909 24 O -0.06994 0.04969 0.03486 25 O 0.06710 0.04896 0.03740 26 O 0.01098 0.22270 -0.19164 27 O 0.09744 0.17388 0.72156 28 O -0.09066 0.18755 0.70693 29 O 0.00004 -0.00080 -0.38352 30 O 0.00042 -0.00069 0.46750 31 O -0.46250 0.00302 -0.66976 32 O 0.46248 0.00298 -0.66971 33 O -0.00151 0.00081 0.03574 34 O -0.00240 -0.00260 0.63282 35 O -0.04859 -0.00174 -0.05157 36 O 0.04844 -0.00128 -0.05251 37 O 0.00595 -0.00445 0.86210 38 O 0.00431 -0.00148 -0.56828 39 O -0.06947 -0.04967 0.03212 40 O 0.06781 -0.04914 0.03471 41 O 0.11382 -0.17610 0.70616 42 O -0.09458 -0.20709 0.72173 43 O 0.00008 0.00082 1.49825 44 O 0.00006 -0.00051 1.49801 45 O 0.00007 0.00046 1.51357 46 Ru 0.00001 -0.00270 1.66393 47 Ru -0.00033 0.00034 -2.44176 48 Ru -0.00041 0.00553 0.39193 49 Ru 0.00072 -0.00014 -0.30543 50 Ru -0.00084 0.03468 -0.03231 51 Ru -0.00169 0.00423 -0.06336 52 Ru 0.00280 -0.44147 0.15895 53 Ru 0.00058 0.00284 -0.00577 54 Ru -0.00002 0.00265 1.66351 55 Ru -0.00039 -0.00506 -2.44968 56 Ru -0.00135 -0.01591 0.40050 57 Ru 0.00069 0.02685 -0.32067 58 Ru -0.00086 -0.03211 -0.03011 59 Ru -0.00108 -0.17910 0.04398 60 Ru 0.00070 0.45138 0.16219 61 Ru 0.00001 -0.00003 1.65772 62 Ru -0.00010 0.00426 -2.45138 63 Ru -0.00133 0.00163 0.46383 64 Ru 0.00043 -0.02279 -0.31826 65 Ru -0.00189 0.00098 0.13065 66 Ru -0.00107 0.17952 0.04259 67 O 0.00576 -0.19754 0.05159 68 O -0.00854 0.19308 0.03810 69 O -0.02775 0.00242 0.00512 70 Ni 0.00228 0.74843 -0.17366 71 Ni 0.00012 -0.72407 -0.17167 72 Ni 0.00180 0.00297 -2.43182 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.197303 -0.003146 20.161835 ( 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 -0.001705 0.040876 23.332467 ( 0.0000, 0.0000, 0.0000) 9 O 3.196350 0.005492 22.718385 ( 0.0000, 0.0000, 0.0000) 10 O 1.246908 1.550968 21.413923 ( 0.0000, 0.0000, 0.0000) 11 O 5.146996 1.551167 21.413856 ( 0.0000, 0.0000, 0.0000) 12 O -0.006817 0.059121 25.802960 ( 0.0000, 0.0000, 0.0000) 13 O 4.409986 1.553626 24.659183 ( 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 3.196881 3.108909 20.163008 ( 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 -0.001680 3.061605 23.330579 ( 0.0000, 0.0000, 0.0000) 23 O 3.194657 3.099707 22.713851 ( 0.0000, 0.0000, 0.0000) 24 O 1.243042 4.652084 21.408815 ( 0.0000, 0.0000, 0.0000) 25 O 5.149498 4.651304 21.408164 ( 0.0000, 0.0000, 0.0000) 26 O -0.007328 3.048284 25.801460 ( 0.0000, 0.0000, 0.0000) 27 O 4.415742 4.702418 24.609384 ( 0.0000, 0.0000, 0.0000) 28 O 1.970775 4.701903 24.606884 ( 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 3.196853 6.216671 20.180263 ( 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 -0.003448 6.214875 23.355331 ( 0.0000, 0.0000, 0.0000) 38 O 3.195963 6.216532 22.588879 ( 0.0000, 0.0000, 0.0000) 39 O 1.243158 7.780192 21.410120 ( 0.0000, 0.0000, 0.0000) 40 O 5.149857 7.780804 21.409365 ( 0.0000, 0.0000, 0.0000) 41 O 4.416409 7.725906 24.615303 ( 0.0000, 0.0000, 0.0000) 42 O 1.972363 7.727698 24.613227 ( 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 -0.000898 -0.005713 21.447763 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196916 1.551707 21.460723 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194470 -0.083402 24.859093 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003555 1.552614 24.740818 ( 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 -0.000973 3.110583 21.446653 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196228 4.652107 21.463823 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193561 3.185872 24.857337 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001366 6.215921 21.443359 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196626 7.780832 21.464902 ( 0.0000, 0.0000, 0.0000) 67 O 3.190063 3.147658 26.546102 ( 0.0000, 0.0000, 0.0000) 68 O 3.198856 -0.034905 26.547725 ( 0.0000, 0.0000, 0.0000) 69 O 1.978822 1.552153 24.661866 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003667 7.773325 24.562702 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003918 4.655663 24.561071 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193499 6.213751 24.813443 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:50:02 -2.02 +inf -513.798930 3 1 +5.0160 iter: 2 04:51:05 -1.80 -2.31 -558.288386 35 1 +0.1109 iter: 3 04:52:07 -2.02 -1.34 -513.236597 4 1 +3.4741 iter: 4 04:53:09 -2.50 -2.47 -513.281323 3 1 +4.7287 iter: 5 04:54:12 -3.00 -2.73 -513.420672 3 1 +4.9340 iter: 6 04:55:14 -3.57 -2.55 -513.244180 3 1 +5.1062 iter: 7 04:56:16 -4.03 -3.21 -513.239978 3 1 +5.1536 iter: 8 04:57:19 -4.33 -3.23 -513.242138 2 1 +5.1784 iter: 9 04:58:22 -4.73 -3.43 -513.246452 2 1 +5.1841 iter: 10 04:59:24 -4.94 -3.38 -513.239089 2 1 +5.2110 iter: 11 05:00:27 -5.20 -3.28 -513.240072 3 1 +5.1956 iter: 12 05:01:29 -5.42 -3.58 -513.247401 2 1 +5.2044 iter: 13 05:02:32 -5.41 -3.46 -513.244644 2 1 +5.1994 iter: 14 05:03:34 -5.23 -3.64 -513.239703 2 1 +5.2042 iter: 15 05:04:37 -5.52 -3.84 -513.242624 2 1 +5.2068 iter: 16 05:05:39 -6.13 -4.05 -513.243328 2 1 +5.2079 iter: 17 05:06:41 -6.46 -3.99 -513.241640 2 1 +5.2050 iter: 18 05:07:44 -6.60 -4.21 -513.242363 2 1 +5.2090 iter: 19 05:08:46 -6.53 -4.30 -513.242895 2 1 +5.2092 iter: 20 05:09:48 -6.58 -4.29 -513.241818 2 1 +5.2124 iter: 21 05:10:51 -6.96 -4.18 -513.242158 2 1 +5.2114 iter: 22 05:11:53 -6.91 -4.46 -513.242493 2 1 +5.2137 iter: 23 05:12:56 -7.05 -4.46 -513.242624 2 1 +5.2135 iter: 24 05:13:58 -7.33 -4.67 -513.242713 2 1 +5.2148 iter: 25 05:15:01 -7.41 -4.62 -513.243381 2 1 +5.2142 Converged after 25 iterations. Dipole moment: (-54.301314, -48.002283, -0.239566) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.212597) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003816) 1 O ( 0.000000, 0.000000, 0.023517) 2 O ( 0.000000, 0.000000, -0.014113) 3 O ( 0.000000, 0.000000, -0.014108) 4 O ( 0.000000, 0.000000, -0.002160) 5 O ( 0.000000, 0.000000, 0.008157) 6 O ( 0.000000, 0.000000, -0.001833) 7 O ( 0.000000, 0.000000, -0.001827) 8 O ( 0.000000, 0.000000, 0.042984) 9 O ( 0.000000, 0.000000, -0.001541) 10 O ( 0.000000, 0.000000, -0.004496) 11 O ( 0.000000, 0.000000, -0.004437) 12 O ( 0.000000, 0.000000, 0.227523) 13 O ( 0.000000, 0.000000, 0.015447) 14 O ( 0.000000, 0.000000, -0.003830) 15 O ( 0.000000, 0.000000, 0.023523) 16 O ( 0.000000, 0.000000, -0.014540) 17 O ( 0.000000, 0.000000, -0.014541) 18 O ( 0.000000, 0.000000, -0.001879) 19 O ( 0.000000, 0.000000, 0.008131) 20 O ( 0.000000, 0.000000, -0.001537) 21 O ( 0.000000, 0.000000, -0.001544) 22 O ( 0.000000, 0.000000, 0.042227) 23 O ( 0.000000, 0.000000, -0.001803) 24 O ( 0.000000, 0.000000, -0.003864) 25 O ( 0.000000, 0.000000, -0.003912) 26 O ( 0.000000, 0.000000, 0.226880) 27 O ( 0.000000, 0.000000, 0.029319) 28 O ( 0.000000, 0.000000, 0.029209) 29 O ( 0.000000, 0.000000, -0.007627) 30 O ( 0.000000, 0.000000, 0.021689) 31 O ( 0.000000, 0.000000, -0.014548) 32 O ( 0.000000, 0.000000, -0.014547) 33 O ( 0.000000, 0.000000, -0.000781) 34 O ( 0.000000, 0.000000, 0.000105) 35 O ( 0.000000, 0.000000, -0.001518) 36 O ( 0.000000, 0.000000, -0.001522) 37 O ( 0.000000, 0.000000, 0.013650) 38 O ( 0.000000, 0.000000, 0.045325) 39 O ( 0.000000, 0.000000, -0.003853) 40 O ( 0.000000, 0.000000, -0.003917) 41 O ( 0.000000, 0.000000, 0.029761) 42 O ( 0.000000, 0.000000, 0.029562) 43 O ( 0.000000, 0.000000, 0.140933) 44 O ( 0.000000, 0.000000, 0.140788) 45 O ( 0.000000, 0.000000, 0.138149) 46 Ru ( 0.000000, 0.000000, -0.215957) 47 Ru ( 0.000000, 0.000000, 0.584795) 48 Ru ( 0.000000, 0.000000, -0.089237) 49 Ru ( 0.000000, 0.000000, 0.099650) 50 Ru ( 0.000000, 0.000000, -0.259476) 51 Ru ( 0.000000, 0.000000, 0.065837) 52 Ru ( 0.000000, 0.000000, 0.005499) 53 Ru ( 0.000000, 0.000000, 0.953040) 54 Ru ( 0.000000, 0.000000, -0.215763) 55 Ru ( 0.000000, 0.000000, 0.570378) 56 Ru ( 0.000000, 0.000000, -0.089172) 57 Ru ( 0.000000, 0.000000, 0.068846) 58 Ru ( 0.000000, 0.000000, -0.258689) 59 Ru ( 0.000000, 0.000000, 0.016404) 60 Ru ( 0.000000, 0.000000, 0.006664) 61 Ru ( 0.000000, 0.000000, -0.235130) 62 Ru ( 0.000000, 0.000000, 0.571286) 63 Ru ( 0.000000, 0.000000, -0.072537) 64 Ru ( 0.000000, 0.000000, 0.068973) 65 Ru ( 0.000000, 0.000000, -0.130344) 66 Ru ( 0.000000, 0.000000, 0.016217) 67 O ( 0.000000, 0.000000, -0.018323) 68 O ( 0.000000, 0.000000, -0.019785) 69 O ( 0.000000, 0.000000, 0.015470) 70 Ni ( 0.000000, 0.000000, 0.797286) 71 Ni ( 0.000000, 0.000000, 0.785440) 72 Ni ( 0.000000, 0.000000, 0.571884) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +382.630568 Potential: -535.579300 External: +0.000000 XC: -383.337159 Entropy (-ST): -1.645731 Local: +23.865375 -------------------------- Free energy: -514.066246 Extrapolated: -513.243381 Dipole-layer corrected work functions: 5.650125, 6.376947 eV Spin contamination: 2.047978 electrons Fermi level: -6.01354 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19895 0.28820 -5.95391 0.11840 0 338 -6.19742 0.28760 -5.90615 0.08489 0 339 -6.12549 0.25130 -5.90237 0.08252 0 340 -6.04235 0.19052 -5.88570 0.07261 1 337 -6.18598 0.28290 -5.92624 0.09821 1 338 -6.15958 0.27053 -5.88481 0.07210 1 339 -6.12280 0.24963 -5.87616 0.06734 1 340 -6.05055 0.19716 -5.81960 0.04191 No gap Forces in eV/Ang: 0 O -0.00013 0.00247 -0.35484 1 O 0.00009 -0.00299 0.41900 2 O -0.46942 -0.00014 -0.67044 3 O 0.46950 -0.00011 -0.67036 4 O -0.00052 -0.08964 0.03960 5 O -0.00108 0.14830 0.42627 6 O -0.00166 -0.00013 -0.07913 7 O 0.00134 -0.00058 -0.08068 8 O -0.00560 0.42647 -0.26614 9 O -0.00088 -0.04355 0.08166 10 O 0.07421 0.00015 -0.07369 11 O -0.08074 -0.00066 -0.07493 12 O 0.00252 -0.14560 -0.17689 13 O -0.00146 0.00450 0.01987 14 O -0.00013 -0.00416 -0.35451 15 O 0.00042 0.00542 0.41830 16 O -0.46177 -0.00328 -0.66933 17 O 0.46181 -0.00328 -0.66928 18 O 0.00095 0.09834 0.02881 19 O -0.00117 -0.16435 0.42370 20 O -0.05117 0.00057 -0.05003 21 O 0.05077 0.00044 -0.05175 22 O -0.00482 -0.43947 -0.26556 23 O 0.00034 0.04215 0.08365 24 O -0.06995 0.05263 0.05860 25 O 0.06873 0.05217 0.06302 26 O 0.00727 0.14968 -0.17468 27 O 0.08286 0.14694 0.61313 28 O -0.06612 0.16813 0.62511 29 O 0.00003 -0.00085 -0.38401 30 O 0.00044 -0.00062 0.46583 31 O -0.46193 0.00336 -0.66953 32 O 0.46192 0.00331 -0.66948 33 O -0.00096 0.00095 0.01439 34 O -0.00255 -0.00258 0.63519 35 O -0.04895 -0.00336 -0.05290 36 O 0.04880 -0.00289 -0.05391 37 O 0.01638 0.00439 0.65882 38 O 0.01060 0.00034 -0.32892 39 O -0.06867 -0.05330 0.05534 40 O 0.06862 -0.05294 0.05999 41 O 0.09102 -0.15198 0.59996 42 O -0.08323 -0.16467 0.61868 43 O 0.00008 0.00152 1.50059 44 O 0.00006 -0.00127 1.50038 45 O 0.00008 0.00049 1.51732 46 Ru 0.00001 -0.00297 1.66235 47 Ru -0.00032 0.00036 -2.44414 48 Ru -0.00042 -0.00241 0.38512 49 Ru 0.00071 -0.00008 -0.30959 50 Ru -0.00091 0.05932 -0.13615 51 Ru -0.00174 0.00438 -0.07899 52 Ru 0.00237 -0.18681 0.17793 53 Ru 0.00081 0.00522 -0.02472 54 Ru -0.00002 0.00292 1.66198 55 Ru -0.00039 -0.00390 -2.45022 56 Ru -0.00128 -0.00764 0.39251 57 Ru 0.00072 0.02793 -0.31240 58 Ru -0.00113 -0.05545 -0.13259 59 Ru -0.00132 -0.19452 -0.11017 60 Ru -0.00095 0.19484 0.18246 61 Ru 0.00001 -0.00003 1.65708 62 Ru -0.00012 0.00307 -2.45178 63 Ru -0.00143 0.00147 0.47897 64 Ru 0.00046 -0.02387 -0.31007 65 Ru -0.00165 -0.00015 0.22159 66 Ru -0.00124 0.19506 -0.11086 67 O 0.01373 -0.19393 0.06330 68 O -0.00962 0.18113 0.05074 69 O -0.00075 0.00276 0.01619 70 Ni 0.00297 0.57435 -0.10603 71 Ni 0.00062 -0.55307 -0.10421 72 Ni 0.00695 0.00939 -2.27041 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.197292 -0.004818 20.161975 ( 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 -0.001778 0.048603 23.326612 ( 0.0000, 0.0000, 0.0000) 9 O 3.196335 0.004995 22.718949 ( 0.0000, 0.0000, 0.0000) 10 O 1.248155 1.550975 21.412678 ( 0.0000, 0.0000, 0.0000) 11 O 5.145659 1.551160 21.412597 ( 0.0000, 0.0000, 0.0000) 12 O -0.006832 0.056066 25.800115 ( 0.0000, 0.0000, 0.0000) 13 O 4.410349 1.553690 24.659299 ( 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 3.196892 3.110701 20.162974 ( 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 -0.001730 3.053622 23.324756 ( 0.0000, 0.0000, 0.0000) 23 O 3.194670 3.100215 22.714465 ( 0.0000, 0.0000, 0.0000) 24 O 1.241914 4.652846 21.409480 ( 0.0000, 0.0000, 0.0000) 25 O 5.150603 4.652061 21.408893 ( 0.0000, 0.0000, 0.0000) 26 O -0.007268 3.051408 25.798642 ( 0.0000, 0.0000, 0.0000) 27 O 4.417442 4.704791 24.620808 ( 0.0000, 0.0000, 0.0000) 28 O 1.969331 4.704645 24.618516 ( 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 3.196831 6.216688 20.180537 ( 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 -0.003196 6.214921 23.369211 ( 0.0000, 0.0000, 0.0000) 38 O 3.196113 6.216554 22.580180 ( 0.0000, 0.0000, 0.0000) 39 O 1.242046 7.779420 21.410732 ( 0.0000, 0.0000, 0.0000) 40 O 5.150962 7.780037 21.410045 ( 0.0000, 0.0000, 0.0000) 41 O 4.418241 7.723489 24.626496 ( 0.0000, 0.0000, 0.0000) 42 O 1.970655 7.725060 24.624725 ( 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 -0.000915 -0.005194 21.446997 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196888 1.551776 21.460146 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194531 -0.090193 24.861623 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003548 1.552685 24.740444 ( 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 -0.000994 3.110115 21.445941 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196210 4.649553 21.464503 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193572 3.192781 24.859942 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001396 6.215932 21.445544 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196610 7.783386 21.465564 ( 0.0000, 0.0000, 0.0000) 67 O 3.190235 3.144441 26.547304 ( 0.0000, 0.0000, 0.0000) 68 O 3.198705 -0.031835 26.548744 ( 0.0000, 0.0000, 0.0000) 69 O 1.978423 1.552196 24.661953 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003634 7.784486 24.560108 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003920 4.644788 24.558496 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193626 6.213919 24.773444 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:17:19 -2.10 +inf -513.514550 3 1 +5.2527 iter: 2 05:18:22 -2.58 -2.72 -516.188882 3 1 +4.3953 iter: 3 05:19:24 -2.77 -1.84 -513.548905 3 1 +4.7009 iter: 4 05:20:26 -3.20 -2.49 -513.444933 3 1 +5.0494 iter: 5 05:21:29 -3.67 -2.90 -513.524792 3 1 +5.0525 iter: 6 05:22:31 -4.13 -2.67 -513.422359 3 1 +5.1215 iter: 7 05:23:34 -4.43 -3.15 -513.403683 3 1 +5.1567 iter: 8 05:24:36 -4.75 -3.31 -513.403420 3 1 +5.1698 iter: 9 05:25:38 -5.28 -3.49 -513.403713 2 1 +5.1659 iter: 10 05:26:41 -5.25 -3.58 -513.402621 2 1 +5.1792 iter: 11 05:27:43 -5.38 -3.53 -513.402868 3 1 +5.1484 iter: 12 05:28:45 -5.31 -3.52 -513.415873 2 1 +5.1504 iter: 13 05:29:47 -5.49 -3.27 -513.404746 2 1 +5.1540 iter: 14 05:30:50 -5.56 -3.69 -513.402605 2 1 +5.1613 iter: 15 05:31:52 -5.59 -4.03 -513.405696 2 1 +5.1583 iter: 16 05:32:54 -6.00 -3.74 -513.404914 2 1 +5.1597 iter: 17 05:33:56 -6.47 -3.90 -513.403574 2 1 +5.1562 iter: 18 05:34:58 -6.47 -4.02 -513.402551 2 1 +5.1644 iter: 19 05:36:01 -6.66 -4.16 -513.404224 2 1 +5.1627 iter: 20 05:37:03 -6.77 -4.11 -513.403278 2 1 +5.1629 iter: 21 05:38:06 -6.91 -4.49 -513.403085 2 1 +5.1630 iter: 22 05:39:08 -6.74 -4.54 -513.402941 2 1 +5.1645 iter: 23 05:40:10 -6.84 -4.40 -513.402866 2 1 +5.1632 iter: 24 05:41:13 -7.34 -4.48 -513.403298 1 1 +5.1631 iter: 25 05:42:15 -7.83 -4.84 -513.403212 2 1 +5.1628 Converged after 25 iterations. Dipole moment: (-54.312946, -47.989204, -0.241692) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.163857) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003992) 1 O ( 0.000000, 0.000000, 0.023677) 2 O ( 0.000000, 0.000000, -0.014747) 3 O ( 0.000000, 0.000000, -0.014743) 4 O ( 0.000000, 0.000000, -0.002528) 5 O ( 0.000000, 0.000000, 0.008286) 6 O ( 0.000000, 0.000000, -0.001929) 7 O ( 0.000000, 0.000000, -0.001924) 8 O ( 0.000000, 0.000000, 0.043407) 9 O ( 0.000000, 0.000000, -0.001684) 10 O ( 0.000000, 0.000000, -0.004088) 11 O ( 0.000000, 0.000000, -0.004025) 12 O ( 0.000000, 0.000000, 0.224962) 13 O ( 0.000000, 0.000000, 0.016404) 14 O ( 0.000000, 0.000000, -0.003999) 15 O ( 0.000000, 0.000000, 0.023684) 16 O ( 0.000000, 0.000000, -0.015101) 17 O ( 0.000000, 0.000000, -0.015102) 18 O ( 0.000000, 0.000000, -0.002256) 19 O ( 0.000000, 0.000000, 0.008259) 20 O ( 0.000000, 0.000000, -0.001544) 21 O ( 0.000000, 0.000000, -0.001551) 22 O ( 0.000000, 0.000000, 0.042642) 23 O ( 0.000000, 0.000000, -0.001921) 24 O ( 0.000000, 0.000000, -0.003889) 25 O ( 0.000000, 0.000000, -0.003937) 26 O ( 0.000000, 0.000000, 0.224413) 27 O ( 0.000000, 0.000000, 0.029732) 28 O ( 0.000000, 0.000000, 0.029657) 29 O ( 0.000000, 0.000000, -0.007861) 30 O ( 0.000000, 0.000000, 0.021756) 31 O ( 0.000000, 0.000000, -0.015113) 32 O ( 0.000000, 0.000000, -0.015111) 33 O ( 0.000000, 0.000000, -0.000842) 34 O ( 0.000000, 0.000000, 0.000177) 35 O ( 0.000000, 0.000000, -0.001526) 36 O ( 0.000000, 0.000000, -0.001530) 37 O ( 0.000000, 0.000000, 0.014875) 38 O ( 0.000000, 0.000000, 0.040383) 39 O ( 0.000000, 0.000000, -0.003882) 40 O ( 0.000000, 0.000000, -0.003945) 41 O ( 0.000000, 0.000000, 0.030147) 42 O ( 0.000000, 0.000000, 0.029969) 43 O ( 0.000000, 0.000000, 0.142351) 44 O ( 0.000000, 0.000000, 0.142213) 45 O ( 0.000000, 0.000000, 0.139470) 46 Ru ( 0.000000, 0.000000, -0.225245) 47 Ru ( 0.000000, 0.000000, 0.593842) 48 Ru ( 0.000000, 0.000000, -0.090817) 49 Ru ( 0.000000, 0.000000, 0.102382) 50 Ru ( 0.000000, 0.000000, -0.264750) 51 Ru ( 0.000000, 0.000000, 0.082044) 52 Ru ( 0.000000, 0.000000, 0.002725) 53 Ru ( 0.000000, 0.000000, 0.956176) 54 Ru ( 0.000000, 0.000000, -0.224960) 55 Ru ( 0.000000, 0.000000, 0.576959) 56 Ru ( 0.000000, 0.000000, -0.090797) 57 Ru ( 0.000000, 0.000000, 0.068933) 58 Ru ( 0.000000, 0.000000, -0.264025) 59 Ru ( 0.000000, 0.000000, 0.003381) 60 Ru ( 0.000000, 0.000000, 0.003833) 61 Ru ( 0.000000, 0.000000, -0.241860) 62 Ru ( 0.000000, 0.000000, 0.577799) 63 Ru ( 0.000000, 0.000000, -0.072707) 64 Ru ( 0.000000, 0.000000, 0.069025) 65 Ru ( 0.000000, 0.000000, -0.116210) 66 Ru ( 0.000000, 0.000000, 0.003044) 67 O ( 0.000000, 0.000000, -0.020373) 68 O ( 0.000000, 0.000000, -0.021741) 69 O ( 0.000000, 0.000000, 0.016435) 70 Ni ( 0.000000, 0.000000, 0.799664) 71 Ni ( 0.000000, 0.000000, 0.788159) 72 Ni ( 0.000000, 0.000000, 0.547705) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +383.573208 Potential: -536.381253 External: +0.000000 XC: -383.654888 Entropy (-ST): -1.632736 Local: +23.876089 -------------------------- Free energy: -514.219580 Extrapolated: -513.403212 Dipole-layer corrected work functions: 5.650732, 6.384005 eV Spin contamination: 2.096272 electrons Fermi level: -6.01737 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20325 0.28839 -5.95845 0.11894 0 338 -6.19911 0.28675 -5.91247 0.08647 0 339 -6.12365 0.24774 -5.90625 0.08255 0 340 -6.04745 0.19155 -5.88794 0.07171 1 337 -6.19226 0.28394 -5.93675 0.10290 1 338 -6.16290 0.27027 -5.88865 0.07211 1 339 -6.13026 0.25188 -5.88069 0.06772 1 340 -6.05543 0.19801 -5.82513 0.04253 No gap Forces in eV/Ang: 0 O -0.00013 0.00045 -0.35419 1 O 0.00009 -0.00232 0.42207 2 O -0.46975 -0.00014 -0.67087 3 O 0.46984 -0.00011 -0.67079 4 O -0.00057 -0.06453 0.04674 5 O -0.00110 0.14543 0.42323 6 O -0.00221 -0.00022 -0.07614 7 O 0.00189 -0.00065 -0.07766 8 O -0.00506 0.39961 -0.16957 9 O -0.00080 -0.05422 0.11423 10 O 0.07829 -0.00098 -0.08839 11 O -0.08592 -0.00120 -0.09064 12 O -0.00000 -0.10512 -0.16841 13 O -0.01693 0.00423 0.03129 14 O -0.00013 -0.00202 -0.35392 15 O 0.00039 0.00468 0.42139 16 O -0.46252 -0.00345 -0.66990 17 O 0.46256 -0.00345 -0.66985 18 O 0.00056 0.07011 0.03850 19 O -0.00120 -0.16103 0.42101 20 O -0.05163 0.00215 -0.05189 21 O 0.05123 0.00198 -0.05363 22 O -0.00395 -0.40774 -0.16379 23 O 0.00058 0.05615 0.11741 24 O -0.06479 0.05146 0.07491 25 O 0.06574 0.05176 0.08174 26 O 0.00406 0.10490 -0.16667 27 O 0.07077 0.11810 0.52571 28 O -0.06248 0.13415 0.53843 29 O 0.00002 -0.00087 -0.38495 30 O 0.00046 -0.00057 0.46251 31 O -0.46265 0.00353 -0.67008 32 O 0.46266 0.00348 -0.67004 33 O -0.00065 0.00094 -0.01183 34 O -0.00276 -0.00267 0.64081 35 O -0.04956 -0.00476 -0.05455 36 O 0.04941 -0.00425 -0.05564 37 O -0.01396 -0.00243 0.44263 38 O -0.00001 0.00003 -0.08534 39 O -0.06258 -0.05332 0.07066 40 O 0.06445 -0.05337 0.07717 41 O 0.07715 -0.12916 0.52311 42 O -0.07259 -0.13210 0.54135 43 O 0.00008 0.00195 1.50046 44 O 0.00006 -0.00173 1.50025 45 O 0.00008 0.00049 1.51817 46 Ru 0.00001 -0.00340 1.66141 47 Ru -0.00031 0.00038 -2.44915 48 Ru -0.00042 -0.00776 0.37543 49 Ru 0.00071 -0.00016 -0.31793 50 Ru -0.00101 0.07023 -0.20178 51 Ru -0.00198 0.00433 -0.07482 52 Ru 0.00134 0.00582 0.17474 53 Ru 0.00046 0.00409 -0.05332 54 Ru -0.00002 0.00338 1.66107 55 Ru -0.00039 -0.00260 -2.45349 56 Ru -0.00118 -0.00192 0.38174 57 Ru 0.00077 0.03386 -0.30682 58 Ru -0.00134 -0.06862 -0.19926 59 Ru -0.00110 -0.18408 -0.21231 60 Ru -0.00054 0.00420 0.18151 61 Ru 0.00000 -0.00005 1.65709 62 Ru -0.00015 0.00175 -2.45490 63 Ru -0.00152 0.00137 0.48758 64 Ru 0.00051 -0.02985 -0.30450 65 Ru -0.00116 -0.00022 0.27525 66 Ru -0.00109 0.18508 -0.21251 67 O 0.02045 -0.19016 0.08539 68 O -0.00961 0.17538 0.07794 69 O 0.01477 0.00297 0.02649 70 Ni 0.00316 0.42592 -0.06150 71 Ni 0.00122 -0.40933 -0.06211 72 Ni 0.01131 0.01216 -2.06177 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.197278 -0.006260 20.162182 ( 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 -0.001844 0.056569 23.321611 ( 0.0000, 0.0000, 0.0000) 9 O 3.196322 0.004329 22.719951 ( 0.0000, 0.0000, 0.0000) 10 O 1.249552 1.550967 21.411128 ( 0.0000, 0.0000, 0.0000) 11 O 5.144153 1.551146 21.411018 ( 0.0000, 0.0000, 0.0000) 12 O -0.006889 0.053318 25.797194 ( 0.0000, 0.0000, 0.0000) 13 O 4.410549 1.553755 24.659570 ( 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 3.196898 3.112224 20.163031 ( 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 -0.001768 3.045465 23.319870 ( 0.0000, 0.0000, 0.0000) 23 O 3.194687 3.100946 22.715540 ( 0.0000, 0.0000, 0.0000) 24 O 1.240786 4.653633 21.410400 ( 0.0000, 0.0000, 0.0000) 25 O 5.151738 4.652854 21.409916 ( 0.0000, 0.0000, 0.0000) 26 O -0.007257 3.054167 25.795743 ( 0.0000, 0.0000, 0.0000) 27 O 4.419117 4.706908 24.631883 ( 0.0000, 0.0000, 0.0000) 28 O 1.967798 4.707078 24.629821 ( 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 3.196812 6.216706 20.180452 ( 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 -0.003380 6.214866 23.381182 ( 0.0000, 0.0000, 0.0000) 38 O 3.196113 6.216576 22.574128 ( 0.0000, 0.0000, 0.0000) 39 O 1.240948 7.778604 21.411580 ( 0.0000, 0.0000, 0.0000) 40 O 5.152080 7.779220 21.410993 ( 0.0000, 0.0000, 0.0000) 41 O 4.420030 7.721239 24.637479 ( 0.0000, 0.0000, 0.0000) 42 O 1.968950 7.722716 24.636026 ( 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 -0.000936 -0.004524 21.445366 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196853 1.551848 21.459654 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194583 -0.095010 24.864249 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003547 1.552743 24.739629 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001020 3.109463 21.444352 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196196 4.647034 21.463981 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193593 3.197749 24.862681 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001422 6.215943 21.448523 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196595 7.785909 21.465029 ( 0.0000, 0.0000, 0.0000) 67 O 3.190512 3.141053 26.548924 ( 0.0000, 0.0000, 0.0000) 68 O 3.198546 -0.028625 26.550246 ( 0.0000, 0.0000, 0.0000) 69 O 1.978186 1.552245 24.662181 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003597 7.794434 24.557898 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003915 4.635071 24.556270 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193827 6.214140 24.733445 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:44:31 -2.13 +inf -514.526793 3 1 +4.4250 iter: 2 05:45:34 -1.56 -2.17 -592.071072 36 1 +0.3262 iter: 3 05:46:36 -1.81 -1.27 -513.698548 36 1 +3.4089 iter: 4 05:47:39 -2.31 -2.34 -513.534893 3 1 +4.6684 iter: 5 05:48:41 -2.89 -2.85 -513.603435 3 1 +4.8898 iter: 6 05:49:44 -3.51 -2.78 -513.536549 3 1 +5.0087 iter: 7 05:50:46 -4.04 -3.29 -513.532135 3 1 +5.0472 iter: 8 05:51:48 -4.31 -3.27 -513.539277 2 1 +5.0728 iter: 9 05:52:51 -4.73 -3.42 -513.539826 2 1 +5.0759 iter: 10 05:53:53 -4.98 -3.45 -513.531160 2 1 +5.0836 iter: 11 05:54:56 -5.33 -3.48 -513.535556 2 1 +5.0821 iter: 12 05:55:58 -5.44 -3.62 -513.538332 2 1 +5.1044 iter: 13 05:57:01 -5.51 -3.64 -513.535229 3 1 +5.0931 iter: 14 05:58:03 -5.47 -3.86 -513.536324 2 1 +5.0929 iter: 15 05:59:06 -5.72 -3.83 -513.536144 2 1 +5.0969 iter: 16 06:00:08 -5.68 -3.99 -513.531060 2 1 +5.1126 iter: 17 06:01:11 -5.46 -3.32 -513.536697 2 1 +5.1061 iter: 18 06:02:13 -6.08 -3.97 -513.536465 2 1 +5.0987 iter: 19 06:03:15 -6.42 -3.97 -513.536031 2 1 +5.1023 iter: 20 06:04:18 -6.61 -4.19 -513.534696 2 1 +5.1033 iter: 21 06:05:20 -6.85 -4.36 -513.534995 2 1 +5.1063 iter: 22 06:06:22 -6.92 -4.37 -513.535194 2 1 +5.1056 iter: 23 06:07:26 -7.03 -4.55 -513.535283 2 1 +5.1070 iter: 24 06:08:29 -7.43 -4.63 -513.535120 2 1 +5.1087 Converged after 24 iterations. Dipole moment: (-54.294288, -48.128158, -0.244701) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.103177) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003963) 1 O ( 0.000000, 0.000000, 0.023699) 2 O ( 0.000000, 0.000000, -0.014823) 3 O ( 0.000000, 0.000000, -0.014818) 4 O ( 0.000000, 0.000000, -0.002811) 5 O ( 0.000000, 0.000000, 0.008088) 6 O ( 0.000000, 0.000000, -0.001982) 7 O ( 0.000000, 0.000000, -0.001979) 8 O ( 0.000000, 0.000000, 0.044010) 9 O ( 0.000000, 0.000000, -0.001898) 10 O ( 0.000000, 0.000000, -0.003714) 11 O ( 0.000000, 0.000000, -0.003655) 12 O ( 0.000000, 0.000000, 0.220044) 13 O ( 0.000000, 0.000000, 0.016885) 14 O ( 0.000000, 0.000000, -0.003966) 15 O ( 0.000000, 0.000000, 0.023708) 16 O ( 0.000000, 0.000000, -0.015127) 17 O ( 0.000000, 0.000000, -0.015128) 18 O ( 0.000000, 0.000000, -0.002549) 19 O ( 0.000000, 0.000000, 0.008059) 20 O ( 0.000000, 0.000000, -0.001540) 21 O ( 0.000000, 0.000000, -0.001546) 22 O ( 0.000000, 0.000000, 0.043256) 23 O ( 0.000000, 0.000000, -0.002104) 24 O ( 0.000000, 0.000000, -0.003875) 25 O ( 0.000000, 0.000000, -0.003927) 26 O ( 0.000000, 0.000000, 0.219607) 27 O ( 0.000000, 0.000000, 0.030148) 28 O ( 0.000000, 0.000000, 0.030106) 29 O ( 0.000000, 0.000000, -0.007857) 30 O ( 0.000000, 0.000000, 0.021728) 31 O ( 0.000000, 0.000000, -0.015141) 32 O ( 0.000000, 0.000000, -0.015139) 33 O ( 0.000000, 0.000000, -0.000877) 34 O ( 0.000000, 0.000000, 0.000178) 35 O ( 0.000000, 0.000000, -0.001523) 36 O ( 0.000000, 0.000000, -0.001526) 37 O ( 0.000000, 0.000000, 0.015788) 38 O ( 0.000000, 0.000000, 0.036630) 39 O ( 0.000000, 0.000000, -0.003873) 40 O ( 0.000000, 0.000000, -0.003940) 41 O ( 0.000000, 0.000000, 0.030542) 42 O ( 0.000000, 0.000000, 0.030370) 43 O ( 0.000000, 0.000000, 0.142208) 44 O ( 0.000000, 0.000000, 0.142079) 45 O ( 0.000000, 0.000000, 0.139291) 46 Ru ( 0.000000, 0.000000, -0.226341) 47 Ru ( 0.000000, 0.000000, 0.594135) 48 Ru ( 0.000000, 0.000000, -0.090763) 49 Ru ( 0.000000, 0.000000, 0.103246) 50 Ru ( 0.000000, 0.000000, -0.266284) 51 Ru ( 0.000000, 0.000000, 0.092835) 52 Ru ( 0.000000, 0.000000, 0.000405) 53 Ru ( 0.000000, 0.000000, 0.944926) 54 Ru ( 0.000000, 0.000000, -0.226024) 55 Ru ( 0.000000, 0.000000, 0.575745) 56 Ru ( 0.000000, 0.000000, -0.090784) 57 Ru ( 0.000000, 0.000000, 0.067855) 58 Ru ( 0.000000, 0.000000, -0.265616) 59 Ru ( 0.000000, 0.000000, -0.007464) 60 Ru ( 0.000000, 0.000000, 0.001446) 61 Ru ( 0.000000, 0.000000, -0.241072) 62 Ru ( 0.000000, 0.000000, 0.576504) 63 Ru ( 0.000000, 0.000000, -0.071845) 64 Ru ( 0.000000, 0.000000, 0.067905) 65 Ru ( 0.000000, 0.000000, -0.102652) 66 Ru ( 0.000000, 0.000000, -0.007989) 67 O ( 0.000000, 0.000000, -0.021761) 68 O ( 0.000000, 0.000000, -0.023023) 69 O ( 0.000000, 0.000000, 0.016923) 70 Ni ( 0.000000, 0.000000, 0.795919) 71 Ni ( 0.000000, 0.000000, 0.784753) 72 Ni ( 0.000000, 0.000000, 0.529610) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +384.231654 Potential: -536.968957 External: +0.000000 XC: -383.873010 Entropy (-ST): -1.623686 Local: +23.887036 -------------------------- Free energy: -514.346963 Extrapolated: -513.535120 Dipole-layer corrected work functions: 5.651411, 6.393813 eV Spin contamination: 2.100517 electrons Fermi level: -6.02261 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20965 0.28883 -5.96446 0.11953 0 338 -6.20053 0.28520 -5.91966 0.08772 0 339 -6.12444 0.24488 -5.91153 0.08257 0 340 -6.05129 0.19041 -5.89321 0.07172 1 337 -6.20036 0.28513 -5.95056 0.10909 1 338 -6.16806 0.27023 -5.89563 0.07310 1 339 -6.13813 0.25349 -5.88623 0.06787 1 340 -6.06131 0.19852 -5.83228 0.04324 No gap Forces in eV/Ang: 0 O -0.00013 -0.00071 -0.35355 1 O 0.00010 -0.00184 0.42569 2 O -0.46933 -0.00014 -0.67113 3 O 0.46941 -0.00011 -0.67105 4 O -0.00058 -0.04487 0.05010 5 O -0.00115 0.14180 0.41741 6 O -0.00254 -0.00030 -0.07275 7 O 0.00220 -0.00072 -0.07424 8 O -0.00588 0.36870 -0.10396 9 O -0.00070 -0.06097 0.13144 10 O 0.08209 -0.00176 -0.10297 11 O -0.09020 -0.00105 -0.10648 12 O -0.00146 -0.08575 -0.16769 13 O -0.02401 0.00376 0.04179 14 O -0.00013 -0.00073 -0.35332 15 O 0.00038 0.00410 0.42500 16 O -0.46256 -0.00364 -0.67028 17 O 0.46260 -0.00363 -0.67023 18 O 0.00045 0.04626 0.04366 19 O -0.00127 -0.15707 0.41554 20 O -0.05151 0.00326 -0.05256 21 O 0.05111 0.00307 -0.05432 22 O -0.00770 -0.32358 -0.11469 23 O 0.00162 0.06704 0.13613 24 O -0.05502 0.04717 0.08270 25 O 0.05778 0.04837 0.09145 26 O 0.00156 0.08380 -0.16659 27 O 0.07049 0.10187 0.45042 28 O -0.05097 0.10505 0.46012 29 O 0.00002 -0.00092 -0.38558 30 O 0.00047 -0.00053 0.45958 31 O -0.46267 0.00371 -0.67046 32 O 0.46268 0.00366 -0.67042 33 O -0.00057 0.00078 -0.03354 34 O -0.00288 -0.00271 0.64956 35 O -0.04958 -0.00571 -0.05507 36 O 0.04942 -0.00520 -0.05621 37 O 0.00629 0.00571 0.31679 38 O -0.00788 -0.00273 0.06061 39 O -0.05156 -0.05058 0.07786 40 O 0.05518 -0.05115 0.08562 41 O 0.06605 -0.08796 0.44323 42 O -0.04678 -0.08880 0.46037 43 O 0.00008 0.00228 1.49941 44 O 0.00005 -0.00207 1.49920 45 O 0.00008 0.00049 1.51742 46 Ru 0.00001 -0.00363 1.66037 47 Ru -0.00030 0.00040 -2.45202 48 Ru -0.00045 -0.01190 0.36343 49 Ru 0.00070 -0.00025 -0.32794 50 Ru -0.00109 0.07635 -0.23301 51 Ru -0.00209 0.00422 -0.06029 52 Ru 0.00002 0.13851 0.18488 53 Ru 0.00020 0.00280 -0.08562 54 Ru -0.00002 0.00362 1.66006 55 Ru -0.00039 -0.00129 -2.45468 56 Ru -0.00113 0.00254 0.36882 57 Ru 0.00080 0.04314 -0.30104 58 Ru -0.00140 -0.07622 -0.23014 59 Ru -0.00083 -0.16148 -0.26891 60 Ru -0.00067 -0.12686 0.19094 61 Ru -0.00000 -0.00006 1.65677 62 Ru -0.00017 0.00043 -2.45595 63 Ru -0.00157 0.00133 0.49038 64 Ru 0.00054 -0.03915 -0.29874 65 Ru -0.00074 -0.00095 0.29633 66 Ru -0.00086 0.16239 -0.26950 67 O 0.02438 -0.18423 0.09923 68 O -0.00858 0.17052 0.09468 69 O 0.02285 0.00311 0.03672 70 Ni 0.00209 0.29950 -0.02370 71 Ni 0.00055 -0.29331 -0.02593 72 Ni 0.00607 0.00707 -1.81272 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.197263 -0.007540 20.162456 ( 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 -0.001930 0.064843 23.317122 ( 0.0000, 0.0000, 0.0000) 9 O 3.196308 0.003497 22.721304 ( 0.0000, 0.0000, 0.0000) 10 O 1.251142 1.550946 21.409203 ( 0.0000, 0.0000, 0.0000) 11 O 5.142435 1.551133 21.409042 ( 0.0000, 0.0000, 0.0000) 12 O -0.006973 0.050589 25.793998 ( 0.0000, 0.0000, 0.0000) 13 O 4.410664 1.553817 24.660028 ( 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 3.196902 3.113528 20.163169 ( 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 -0.001869 3.037829 23.315246 ( 0.0000, 0.0000, 0.0000) 23 O 3.194723 3.101913 22.716996 ( 0.0000, 0.0000, 0.0000) 24 O 1.239704 4.654429 21.411524 ( 0.0000, 0.0000, 0.0000) 25 O 5.152856 4.653670 21.411182 ( 0.0000, 0.0000, 0.0000) 26 O -0.007284 3.056883 25.792561 ( 0.0000, 0.0000, 0.0000) 27 O 4.420956 4.708984 24.642870 ( 0.0000, 0.0000, 0.0000) 28 O 1.966291 4.709295 24.641010 ( 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 3.196792 6.216723 20.180025 ( 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 -0.003261 6.214935 23.392397 ( 0.0000, 0.0000, 0.0000) 38 O 3.195989 6.216557 22.569709 ( 0.0000, 0.0000, 0.0000) 39 O 1.239917 7.777753 21.412616 ( 0.0000, 0.0000, 0.0000) 40 O 5.153159 7.778361 21.412157 ( 0.0000, 0.0000, 0.0000) 41 O 4.421825 7.719415 24.648293 ( 0.0000, 0.0000, 0.0000) 42 O 1.967482 7.720819 24.647171 ( 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 -0.000959 -0.003701 21.443120 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196814 1.551926 21.459348 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194620 -0.098286 24.867289 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003549 1.552784 24.738234 ( 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 -0.001048 3.108637 21.442157 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196184 4.644631 21.462567 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193615 3.201216 24.865833 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001444 6.215945 21.452094 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196582 7.788316 21.463594 ( 0.0000, 0.0000, 0.0000) 67 O 3.190874 3.137430 26.550909 ( 0.0000, 0.0000, 0.0000) 68 O 3.198387 -0.025179 26.552147 ( 0.0000, 0.0000, 0.0000) 69 O 1.978045 1.552301 24.662589 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003573 7.803407 24.556050 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003920 4.626188 24.554378 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193963 6.214300 24.693446 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:10:45 -2.12 +inf -515.579210 3 1 +3.8226 iter: 2 06:11:48 -1.27 -2.01 -652.455651 36 1 +1.4392 iter: 3 06:12:50 -1.58 -1.14 -515.951852 37 1 +3.4272 iter: 4 06:13:53 -1.93 -1.90 -513.760809 3 1 +4.4136 iter: 5 06:14:55 -2.58 -2.55 -513.890028 2 1 +4.6058 iter: 6 06:15:57 -3.32 -2.49 -513.679756 3 1 +4.8340 iter: 7 06:17:00 -3.87 -2.96 -513.664573 3 1 +4.9402 iter: 8 06:18:02 -4.10 -3.14 -513.678394 2 1 +4.9846 iter: 9 06:19:04 -4.48 -3.08 -513.652752 3 1 +4.9839 iter: 10 06:20:06 -4.71 -3.33 -513.644938 2 1 +5.0353 iter: 11 06:21:09 -4.87 -3.16 -513.650819 2 1 +5.0427 iter: 12 06:22:11 -5.33 -3.50 -513.644831 2 1 +5.0376 iter: 13 06:23:13 -5.36 -3.50 -513.652464 2 1 +5.0460 iter: 14 06:24:16 -5.54 -3.54 -513.646224 2 1 +5.0420 iter: 15 06:25:18 -5.39 -3.78 -513.646277 2 1 +5.0499 iter: 16 06:26:20 -5.54 -4.01 -513.649978 2 1 +5.0529 iter: 17 06:27:22 -5.90 -3.77 -513.647883 2 1 +5.0593 iter: 18 06:28:24 -6.25 -4.14 -513.647299 2 1 +5.0574 iter: 19 06:29:27 -6.78 -4.21 -513.647674 2 1 +5.0609 iter: 20 06:30:29 -7.00 -4.29 -513.647649 2 1 +5.0620 iter: 21 06:31:32 -6.85 -4.37 -513.647183 2 1 +5.0665 iter: 22 06:32:34 -6.96 -4.26 -513.648686 2 1 +5.0651 iter: 23 06:33:36 -6.83 -4.24 -513.647692 2 1 +5.0682 iter: 24 06:34:39 -6.91 -4.51 -513.647581 2 1 +5.0696 iter: 25 06:35:41 -7.45 -4.49 -513.648017 2 1 +5.0711 Converged after 25 iterations. Dipole moment: (-54.283419, -48.375146, -0.248213) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.062859) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003947) 1 O ( 0.000000, 0.000000, 0.023741) 2 O ( 0.000000, 0.000000, -0.014811) 3 O ( 0.000000, 0.000000, -0.014806) 4 O ( 0.000000, 0.000000, -0.003098) 5 O ( 0.000000, 0.000000, 0.007907) 6 O ( 0.000000, 0.000000, -0.002020) 7 O ( 0.000000, 0.000000, -0.002018) 8 O ( 0.000000, 0.000000, 0.044565) 9 O ( 0.000000, 0.000000, -0.002322) 10 O ( 0.000000, 0.000000, -0.003307) 11 O ( 0.000000, 0.000000, -0.003243) 12 O ( 0.000000, 0.000000, 0.216607) 13 O ( 0.000000, 0.000000, 0.017181) 14 O ( 0.000000, 0.000000, -0.003947) 15 O ( 0.000000, 0.000000, 0.023751) 16 O ( 0.000000, 0.000000, -0.015090) 17 O ( 0.000000, 0.000000, -0.015091) 18 O ( 0.000000, 0.000000, -0.002843) 19 O ( 0.000000, 0.000000, 0.007886) 20 O ( 0.000000, 0.000000, -0.001538) 21 O ( 0.000000, 0.000000, -0.001544) 22 O ( 0.000000, 0.000000, 0.043833) 23 O ( 0.000000, 0.000000, -0.002490) 24 O ( 0.000000, 0.000000, -0.003829) 25 O ( 0.000000, 0.000000, -0.003882) 26 O ( 0.000000, 0.000000, 0.216094) 27 O ( 0.000000, 0.000000, 0.030654) 28 O ( 0.000000, 0.000000, 0.030628) 29 O ( 0.000000, 0.000000, -0.007869) 30 O ( 0.000000, 0.000000, 0.021715) 31 O ( 0.000000, 0.000000, -0.015104) 32 O ( 0.000000, 0.000000, -0.015102) 33 O ( 0.000000, 0.000000, -0.000840) 34 O ( 0.000000, 0.000000, 0.000198) 35 O ( 0.000000, 0.000000, -0.001523) 36 O ( 0.000000, 0.000000, -0.001526) 37 O ( 0.000000, 0.000000, 0.016705) 38 O ( 0.000000, 0.000000, 0.033729) 39 O ( 0.000000, 0.000000, -0.003835) 40 O ( 0.000000, 0.000000, -0.003902) 41 O ( 0.000000, 0.000000, 0.031014) 42 O ( 0.000000, 0.000000, 0.030839) 43 O ( 0.000000, 0.000000, 0.142269) 44 O ( 0.000000, 0.000000, 0.142146) 45 O ( 0.000000, 0.000000, 0.139308) 46 Ru ( 0.000000, 0.000000, -0.226146) 47 Ru ( 0.000000, 0.000000, 0.594517) 48 Ru ( 0.000000, 0.000000, -0.090312) 49 Ru ( 0.000000, 0.000000, 0.103615) 50 Ru ( 0.000000, 0.000000, -0.267744) 51 Ru ( 0.000000, 0.000000, 0.101706) 52 Ru ( 0.000000, 0.000000, -0.001076) 53 Ru ( 0.000000, 0.000000, 0.935985) 54 Ru ( 0.000000, 0.000000, -0.225816) 55 Ru ( 0.000000, 0.000000, 0.574909) 56 Ru ( 0.000000, 0.000000, -0.090364) 57 Ru ( 0.000000, 0.000000, 0.066577) 58 Ru ( 0.000000, 0.000000, -0.267054) 59 Ru ( 0.000000, 0.000000, -0.017484) 60 Ru ( 0.000000, 0.000000, -0.000115) 61 Ru ( 0.000000, 0.000000, -0.239676) 62 Ru ( 0.000000, 0.000000, 0.575589) 63 Ru ( 0.000000, 0.000000, -0.070878) 64 Ru ( 0.000000, 0.000000, 0.066611) 65 Ru ( 0.000000, 0.000000, -0.088762) 66 Ru ( 0.000000, 0.000000, -0.018252) 67 O ( 0.000000, 0.000000, -0.022375) 68 O ( 0.000000, 0.000000, -0.023543) 69 O ( 0.000000, 0.000000, 0.017219) 70 Ni ( 0.000000, 0.000000, 0.791409) 71 Ni ( 0.000000, 0.000000, 0.780868) 72 Ni ( 0.000000, 0.000000, 0.519259) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +384.795722 Potential: -537.479839 External: +0.000000 XC: -384.055556 Entropy (-ST): -1.615185 Local: +23.899249 -------------------------- Free energy: -514.455610 Extrapolated: -513.648017 Dipole-layer corrected work functions: 5.651384, 6.404440 eV Spin contamination: 2.099197 electrons Fermi level: -6.02791 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.21632 0.28936 -5.97015 0.11983 0 338 -6.20208 0.28363 -5.92610 0.08847 0 339 -6.12604 0.24246 -5.91683 0.08257 0 340 -6.05559 0.18959 -5.89910 0.07206 1 337 -6.20909 0.28653 -5.96319 0.11454 1 338 -6.17396 0.27054 -5.90213 0.07378 1 339 -6.14463 0.25421 -5.89140 0.06780 1 340 -6.06745 0.19920 -5.83897 0.04377 No gap Forces in eV/Ang: 0 O -0.00014 -0.00177 -0.35296 1 O 0.00011 -0.00173 0.42919 2 O -0.46854 -0.00013 -0.67176 3 O 0.46862 -0.00011 -0.67167 4 O -0.00054 -0.02470 0.04814 5 O -0.00121 0.13784 0.40861 6 O -0.00230 -0.00039 -0.06901 7 O 0.00196 -0.00078 -0.07048 8 O -0.00968 0.27190 -0.08179 9 O -0.00066 -0.06213 0.13681 10 O 0.08403 -0.00134 -0.11756 11 O -0.09241 -0.00086 -0.12309 12 O -0.00227 -0.06198 -0.16197 13 O -0.03394 0.00374 0.04817 14 O -0.00013 0.00018 -0.35267 15 O 0.00036 0.00392 0.42852 16 O -0.46219 -0.00381 -0.67099 17 O 0.46223 -0.00380 -0.67093 18 O 0.00030 0.02309 0.04295 19 O -0.00134 -0.15340 0.40679 20 O -0.05041 0.00420 -0.05269 21 O 0.05001 0.00399 -0.05447 22 O -0.00989 -0.25204 -0.09843 23 O 0.00354 0.07212 0.14484 24 O -0.04060 0.04048 0.08395 25 O 0.04457 0.04326 0.09395 26 O -0.00040 0.05823 -0.15972 27 O 0.05957 0.07902 0.35875 28 O -0.03095 0.06731 0.36882 29 O 0.00002 -0.00086 -0.38586 30 O 0.00047 -0.00052 0.45631 31 O -0.46229 0.00388 -0.67115 32 O 0.46230 0.00383 -0.67110 33 O -0.00070 0.00042 -0.04848 34 O -0.00306 -0.00286 0.66126 35 O -0.04860 -0.00652 -0.05506 36 O 0.04844 -0.00600 -0.05627 37 O 0.01890 0.00086 0.14369 38 O -0.00866 -0.00275 0.13603 39 O -0.03679 -0.04472 0.07940 40 O 0.04152 -0.04680 0.08814 41 O 0.03641 -0.05681 0.34585 42 O -0.03124 -0.05291 0.35007 43 O 0.00008 0.00261 1.49697 44 O 0.00006 -0.00242 1.49677 45 O 0.00008 0.00049 1.51509 46 Ru 0.00000 -0.00383 1.65693 47 Ru -0.00030 0.00041 -2.45349 48 Ru -0.00049 -0.01457 0.35246 49 Ru 0.00068 -0.00006 -0.33864 50 Ru -0.00098 0.07751 -0.24408 51 Ru -0.00202 0.00401 -0.04225 52 Ru 0.00073 0.22811 0.18998 53 Ru -0.00052 0.00247 -0.10764 54 Ru -0.00002 0.00382 1.65661 55 Ru -0.00038 -0.00003 -2.45412 56 Ru -0.00110 0.00544 0.35694 57 Ru 0.00086 0.05442 -0.29523 58 Ru -0.00137 -0.07603 -0.24338 59 Ru -0.00073 -0.13823 -0.29070 60 Ru 0.00090 -0.21299 0.19376 61 Ru -0.00001 -0.00006 1.65412 62 Ru -0.00018 -0.00083 -2.45529 63 Ru -0.00159 0.00129 0.48996 64 Ru 0.00061 -0.05056 -0.29297 65 Ru 0.00034 -0.00130 0.30738 66 Ru -0.00089 0.13826 -0.29159 67 O 0.02707 -0.17659 0.11714 68 O -0.00725 0.16909 0.11344 69 O 0.03395 0.00396 0.04340 70 Ni 0.00206 0.20314 0.00356 71 Ni 0.00051 -0.20137 -0.00103 72 Ni 0.00377 0.00297 -1.62727 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197248 -0.008595 20.162735 ( 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 -0.002082 0.072214 23.312681 ( 0.0000, 0.0000, 0.0000) 9 O 3.196294 0.002578 22.722862 ( 0.0000, 0.0000, 0.0000) 10 O 1.252881 1.550929 21.406906 ( 0.0000, 0.0000, 0.0000) 11 O 5.140555 1.551122 21.406658 ( 0.0000, 0.0000, 0.0000) 12 O -0.007074 0.048039 25.790647 ( 0.0000, 0.0000, 0.0000) 13 O 4.410623 1.553885 24.660626 ( 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 3.196905 3.114563 20.163319 ( 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 -0.002012 3.030769 23.310564 ( 0.0000, 0.0000, 0.0000) 23 O 3.194791 3.103038 22.718717 ( 0.0000, 0.0000, 0.0000) 24 O 1.238766 4.655181 21.412758 ( 0.0000, 0.0000, 0.0000) 25 O 5.153851 4.654469 21.412590 ( 0.0000, 0.0000, 0.0000) 26 O -0.007342 3.059391 25.789242 ( 0.0000, 0.0000, 0.0000) 27 O 4.422754 4.710863 24.653209 ( 0.0000, 0.0000, 0.0000) 28 O 1.964992 4.711088 24.651568 ( 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 3.196768 6.216735 20.179332 ( 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 -0.002932 6.214936 23.401665 ( 0.0000, 0.0000, 0.0000) 38 O 3.195842 6.216534 22.566230 ( 0.0000, 0.0000, 0.0000) 39 O 1.239042 7.776927 21.413761 ( 0.0000, 0.0000, 0.0000) 40 O 5.154105 7.777503 21.413455 ( 0.0000, 0.0000, 0.0000) 41 O 4.423282 7.717941 24.658356 ( 0.0000, 0.0000, 0.0000) 42 O 1.966160 7.719339 24.657387 ( 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 -0.000983 -0.002786 21.440497 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196773 1.552006 21.459280 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194671 -0.100308 24.870652 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003563 1.552824 24.736387 ( 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 -0.001079 3.107739 21.439555 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196172 4.642395 21.460641 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193662 3.203498 24.869280 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001451 6.215941 21.456141 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196568 7.790542 21.461641 ( 0.0000, 0.0000, 0.0000) 67 O 3.191307 3.133657 26.553315 ( 0.0000, 0.0000, 0.0000) 68 O 3.198237 -0.021499 26.554475 ( 0.0000, 0.0000, 0.0000) 69 O 1.978077 1.552373 24.663138 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003549 7.811500 24.554512 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003926 4.618122 24.552756 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194071 6.214405 24.653446 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:37:57 -2.16 +inf -514.512169 3 1 +4.3586 iter: 2 06:39:00 -1.70 -2.23 -576.415441 36 1 +0.3057 iter: 3 06:40:02 -1.89 -1.30 -513.599010 36 1 +3.6167 iter: 4 06:41:05 -2.45 -2.64 -513.775440 3 1 +4.6164 iter: 5 06:42:07 -3.06 -2.79 -513.779979 3 1 +4.8465 iter: 6 06:43:09 -3.64 -2.90 -513.735158 3 1 +4.9369 iter: 7 06:44:12 -4.12 -3.14 -513.736411 3 1 +4.9764 iter: 8 06:45:14 -4.23 -3.17 -513.753783 2 1 +5.0103 iter: 9 06:46:16 -4.80 -3.26 -513.740607 2 1 +5.0075 iter: 10 06:47:18 -5.08 -3.59 -513.737251 2 1 +5.0164 iter: 11 06:48:21 -5.29 -3.57 -513.740605 2 1 +5.0184 iter: 12 06:49:23 -5.37 -3.72 -513.744653 2 1 +5.0399 iter: 13 06:50:26 -5.58 -3.67 -513.742663 2 1 +5.0204 iter: 14 06:51:28 -5.51 -3.65 -513.736468 2 1 +5.0319 iter: 15 06:52:31 -5.57 -3.54 -513.741713 2 1 +5.0333 iter: 16 06:53:33 -6.02 -3.96 -513.743055 2 1 +5.0337 iter: 17 06:54:36 -6.53 -3.83 -513.741354 2 1 +5.0348 iter: 18 06:55:38 -6.58 -4.10 -513.740053 2 1 +5.0386 iter: 19 06:56:40 -6.64 -4.31 -513.740411 2 1 +5.0401 iter: 20 06:57:43 -6.94 -4.49 -513.740609 2 1 +5.0440 iter: 21 06:58:45 -7.00 -4.41 -513.740201 2 1 +5.0449 iter: 22 06:59:48 -7.20 -4.33 -513.740450 1 1 +5.0471 iter: 23 07:00:51 -7.25 -4.48 -513.741472 2 1 +5.0477 iter: 24 07:01:53 -7.59 -4.66 -513.740985 2 1 +5.0484 Converged after 24 iterations. Dipole moment: (-54.275751, -48.663607, -0.251567) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.040196) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003930) 1 O ( 0.000000, 0.000000, 0.023895) 2 O ( 0.000000, 0.000000, -0.014873) 3 O ( 0.000000, 0.000000, -0.014868) 4 O ( 0.000000, 0.000000, -0.003501) 5 O ( 0.000000, 0.000000, 0.007667) 6 O ( 0.000000, 0.000000, -0.002041) 7 O ( 0.000000, 0.000000, -0.002039) 8 O ( 0.000000, 0.000000, 0.045180) 9 O ( 0.000000, 0.000000, -0.002894) 10 O ( 0.000000, 0.000000, -0.002975) 11 O ( 0.000000, 0.000000, -0.002902) 12 O ( 0.000000, 0.000000, 0.213987) 13 O ( 0.000000, 0.000000, 0.017422) 14 O ( 0.000000, 0.000000, -0.003926) 15 O ( 0.000000, 0.000000, 0.023905) 16 O ( 0.000000, 0.000000, -0.015144) 17 O ( 0.000000, 0.000000, -0.015145) 18 O ( 0.000000, 0.000000, -0.003247) 19 O ( 0.000000, 0.000000, 0.007651) 20 O ( 0.000000, 0.000000, -0.001539) 21 O ( 0.000000, 0.000000, -0.001546) 22 O ( 0.000000, 0.000000, 0.044451) 23 O ( 0.000000, 0.000000, -0.003019) 24 O ( 0.000000, 0.000000, -0.003802) 25 O ( 0.000000, 0.000000, -0.003854) 26 O ( 0.000000, 0.000000, 0.213389) 27 O ( 0.000000, 0.000000, 0.031199) 28 O ( 0.000000, 0.000000, 0.031155) 29 O ( 0.000000, 0.000000, -0.007894) 30 O ( 0.000000, 0.000000, 0.021816) 31 O ( 0.000000, 0.000000, -0.015158) 32 O ( 0.000000, 0.000000, -0.015156) 33 O ( 0.000000, 0.000000, -0.000854) 34 O ( 0.000000, 0.000000, 0.000186) 35 O ( 0.000000, 0.000000, -0.001525) 36 O ( 0.000000, 0.000000, -0.001528) 37 O ( 0.000000, 0.000000, 0.017715) 38 O ( 0.000000, 0.000000, 0.031697) 39 O ( 0.000000, 0.000000, -0.003818) 40 O ( 0.000000, 0.000000, -0.003882) 41 O ( 0.000000, 0.000000, 0.031472) 42 O ( 0.000000, 0.000000, 0.031300) 43 O ( 0.000000, 0.000000, 0.142465) 44 O ( 0.000000, 0.000000, 0.142350) 45 O ( 0.000000, 0.000000, 0.139501) 46 Ru ( 0.000000, 0.000000, -0.226980) 47 Ru ( 0.000000, 0.000000, 0.596526) 48 Ru ( 0.000000, 0.000000, -0.089972) 49 Ru ( 0.000000, 0.000000, 0.104444) 50 Ru ( 0.000000, 0.000000, -0.270621) 51 Ru ( 0.000000, 0.000000, 0.107682) 52 Ru ( 0.000000, 0.000000, -0.001617) 53 Ru ( 0.000000, 0.000000, 0.931986) 54 Ru ( 0.000000, 0.000000, -0.226647) 55 Ru ( 0.000000, 0.000000, 0.576149) 56 Ru ( 0.000000, 0.000000, -0.090051) 57 Ru ( 0.000000, 0.000000, 0.065567) 58 Ru ( 0.000000, 0.000000, -0.269844) 59 Ru ( 0.000000, 0.000000, -0.027672) 60 Ru ( 0.000000, 0.000000, -0.000830) 61 Ru ( 0.000000, 0.000000, -0.239854) 62 Ru ( 0.000000, 0.000000, 0.576748) 63 Ru ( 0.000000, 0.000000, -0.070138) 64 Ru ( 0.000000, 0.000000, 0.065595) 65 Ru ( 0.000000, 0.000000, -0.075544) 66 Ru ( 0.000000, 0.000000, -0.028733) 67 O ( 0.000000, 0.000000, -0.022513) 68 O ( 0.000000, 0.000000, -0.023503) 69 O ( 0.000000, 0.000000, 0.017456) 70 Ni ( 0.000000, 0.000000, 0.788306) 71 Ni ( 0.000000, 0.000000, 0.778330) 72 Ni ( 0.000000, 0.000000, 0.519969) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.262721 Potential: -537.892856 External: +0.000000 XC: -384.215589 Entropy (-ST): -1.608508 Local: +23.908995 -------------------------- Free energy: -514.545239 Extrapolated: -513.740985 Dipole-layer corrected work functions: 5.650503, 6.413735 eV Spin contamination: 2.107254 electrons Fermi level: -6.03212 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.22216 0.28998 -5.97447 0.11991 0 338 -6.20246 0.28199 -5.93114 0.08901 0 339 -6.12702 0.24031 -5.92077 0.08240 0 340 -6.05982 0.18960 -5.90372 0.07229 1 337 -6.21833 0.28851 -5.97324 0.11897 1 338 -6.17824 0.27057 -5.90687 0.07409 1 339 -6.14891 0.25425 -5.89520 0.06758 1 340 -6.07345 0.20063 -5.84407 0.04411 No gap Forces in eV/Ang: 0 O -0.00014 -0.00243 -0.35177 1 O 0.00013 -0.00181 0.42821 2 O -0.46830 -0.00013 -0.67088 3 O 0.46837 -0.00010 -0.67081 4 O -0.00046 -0.00214 0.04348 5 O -0.00125 0.13416 0.39450 6 O -0.00322 -0.00049 -0.06515 7 O 0.00287 -0.00086 -0.06657 8 O -0.00938 0.20274 -0.06705 9 O -0.00045 -0.05832 0.13580 10 O 0.08446 -0.00159 -0.13195 11 O -0.09374 -0.00168 -0.13858 12 O -0.00142 -0.03258 -0.14303 13 O -0.04221 0.00343 0.05040 14 O -0.00013 0.00075 -0.35146 15 O 0.00035 0.00392 0.42755 16 O -0.46231 -0.00406 -0.67018 17 O 0.46236 -0.00405 -0.67012 18 O 0.00019 -0.00028 0.03942 19 O -0.00139 -0.14976 0.39276 20 O -0.04999 0.00478 -0.05275 21 O 0.04959 0.00455 -0.05459 22 O -0.00620 -0.20719 -0.05802 23 O 0.00490 0.06961 0.14618 24 O -0.02283 0.03183 0.08005 25 O 0.02759 0.03626 0.09075 26 O 0.00010 0.02750 -0.13975 27 O 0.02152 0.03653 0.25449 28 O -0.02131 0.02527 0.25392 29 O 0.00000 -0.00079 -0.38554 30 O 0.00047 -0.00050 0.44844 31 O -0.46240 0.00413 -0.67032 32 O 0.46242 0.00407 -0.67028 33 O -0.00102 -0.00011 -0.05552 34 O -0.00328 -0.00301 0.67477 35 O -0.04831 -0.00701 -0.05505 36 O 0.04813 -0.00647 -0.05635 37 O 0.00339 0.00011 0.09131 38 O -0.00336 -0.00129 0.16582 39 O -0.02022 -0.03631 0.07614 40 O 0.02431 -0.04016 0.08480 41 O 0.00811 -0.05356 0.24888 42 O -0.01896 -0.04784 0.24674 43 O 0.00008 0.00300 1.50216 44 O 0.00006 -0.00282 1.50198 45 O 0.00007 0.00050 1.52045 46 Ru 0.00000 -0.00390 1.65909 47 Ru -0.00030 0.00042 -2.45352 48 Ru -0.00053 -0.01504 0.34326 49 Ru 0.00061 -0.00001 -0.35079 50 Ru -0.00095 0.07235 -0.24770 51 Ru -0.00191 0.00392 -0.02350 52 Ru 0.00017 0.28773 0.18643 53 Ru -0.00108 0.00141 -0.12793 54 Ru -0.00002 0.00388 1.65876 55 Ru -0.00037 0.00115 -2.45200 56 Ru -0.00107 0.00614 0.34687 57 Ru 0.00093 0.06737 -0.29076 58 Ru -0.00137 -0.07115 -0.24980 59 Ru -0.00041 -0.11678 -0.29650 60 Ru 0.00324 -0.27120 0.18902 61 Ru -0.00002 -0.00006 1.65693 62 Ru -0.00019 -0.00199 -2.45308 63 Ru -0.00160 0.00126 0.48714 64 Ru 0.00068 -0.06357 -0.28845 65 Ru 0.00147 -0.00153 0.30100 66 Ru -0.00077 0.11644 -0.29745 67 O 0.02791 -0.17201 0.13545 68 O -0.00644 0.17543 0.12989 69 O 0.04443 0.00502 0.04649 70 Ni 0.00126 0.12978 0.01470 71 Ni 0.00101 -0.13039 0.00889 72 Ni 0.00373 0.00362 -1.33454 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197232 -0.009365 20.163027 ( 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 -0.002253 0.079274 23.308086 ( 0.0000, 0.0000, 0.0000) 9 O 3.196282 0.001569 22.724716 ( 0.0000, 0.0000, 0.0000) 10 O 1.254869 1.550905 21.404029 ( 0.0000, 0.0000, 0.0000) 11 O 5.138388 1.551095 21.403660 ( 0.0000, 0.0000, 0.0000) 12 O -0.007171 0.045737 25.787151 ( 0.0000, 0.0000, 0.0000) 13 O 4.410383 1.553957 24.661379 ( 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 3.196906 3.115294 20.163486 ( 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 -0.002117 3.023659 23.306124 ( 0.0000, 0.0000, 0.0000) 23 O 3.194892 3.104305 22.720798 ( 0.0000, 0.0000, 0.0000) 24 O 1.238016 4.655894 21.414135 ( 0.0000, 0.0000, 0.0000) 25 O 5.154683 4.655265 21.414178 ( 0.0000, 0.0000, 0.0000) 26 O -0.007396 3.061620 25.785803 ( 0.0000, 0.0000, 0.0000) 27 O 4.424103 4.712253 24.662951 ( 0.0000, 0.0000, 0.0000) 28 O 1.963732 4.712369 24.661373 ( 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 3.196737 6.216740 20.178396 ( 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 -0.002814 6.214926 23.410805 ( 0.0000, 0.0000, 0.0000) 38 O 3.195763 6.216531 22.563271 ( 0.0000, 0.0000, 0.0000) 39 O 1.238342 7.776125 21.415046 ( 0.0000, 0.0000, 0.0000) 40 O 5.154876 7.776633 21.414916 ( 0.0000, 0.0000, 0.0000) 41 O 4.424394 7.716347 24.667907 ( 0.0000, 0.0000, 0.0000) 42 O 1.964921 7.717778 24.666996 ( 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 -0.001009 -0.001780 21.437265 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196729 1.552096 21.459467 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194716 -0.101059 24.874470 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003589 1.552851 24.733900 ( 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 -0.001113 3.106750 21.436298 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196165 4.640176 21.458036 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193754 3.204574 24.873171 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001437 6.215930 21.460817 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196554 7.792745 21.459004 ( 0.0000, 0.0000, 0.0000) 67 O 3.191824 3.129448 26.556373 ( 0.0000, 0.0000, 0.0000) 68 O 3.198081 -0.017212 26.557412 ( 0.0000, 0.0000, 0.0000) 69 O 1.978346 1.552476 24.663844 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003533 7.819145 24.553079 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003923 4.610467 24.551206 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194190 6.214531 24.613446 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:04:09 -2.17 +inf -514.276274 3 1 +4.6204 iter: 2 07:05:11 -1.92 -2.37 -551.264889 3 1 +0.4554 iter: 3 07:06:14 -2.07 -1.36 -513.636623 3 1 +3.6733 iter: 4 07:07:17 -2.63 -2.78 -513.868293 3 1 +4.6069 iter: 5 07:08:19 -3.20 -2.77 -513.870468 3 1 +4.8321 iter: 6 07:09:22 -3.72 -2.85 -513.812651 3 1 +4.9297 iter: 7 07:10:24 -4.22 -3.19 -513.813769 3 1 +4.9652 iter: 8 07:11:26 -4.39 -3.19 -513.825939 2 1 +4.9955 iter: 9 07:12:29 -4.86 -3.37 -513.812501 3 1 +4.9875 iter: 10 07:13:31 -5.03 -3.46 -513.814389 2 1 +5.0083 iter: 11 07:14:34 -5.19 -3.63 -513.820246 2 1 +5.0039 iter: 12 07:15:36 -5.47 -3.57 -513.820352 2 1 +5.0190 iter: 13 07:16:38 -5.71 -3.72 -513.818596 2 1 +5.0054 iter: 14 07:17:41 -5.61 -3.70 -513.814888 2 1 +5.0157 iter: 15 07:18:43 -5.84 -3.92 -513.818806 2 1 +5.0183 iter: 16 07:19:45 -6.43 -3.93 -513.818452 2 1 +5.0195 iter: 17 07:20:47 -6.71 -4.04 -513.817065 2 1 +5.0207 iter: 18 07:21:50 -6.77 -4.36 -513.816939 2 1 +5.0236 iter: 19 07:22:52 -6.73 -4.40 -513.817070 2 1 +5.0235 iter: 20 07:23:55 -7.12 -4.47 -513.817249 2 1 +5.0267 iter: 21 07:24:57 -7.14 -4.47 -513.816808 2 1 +5.0282 iter: 22 07:26:00 -7.40 -4.36 -513.817508 2 1 +5.0286 Converged after 22 iterations. Dipole moment: (-54.257022, -49.072723, -0.255168) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.019640) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003949) 1 O ( 0.000000, 0.000000, 0.023952) 2 O ( 0.000000, 0.000000, -0.014898) 3 O ( 0.000000, 0.000000, -0.014893) 4 O ( 0.000000, 0.000000, -0.003929) 5 O ( 0.000000, 0.000000, 0.007447) 6 O ( 0.000000, 0.000000, -0.002053) 7 O ( 0.000000, 0.000000, -0.002053) 8 O ( 0.000000, 0.000000, 0.045571) 9 O ( 0.000000, 0.000000, -0.003443) 10 O ( 0.000000, 0.000000, -0.002682) 11 O ( 0.000000, 0.000000, -0.002603) 12 O ( 0.000000, 0.000000, 0.211373) 13 O ( 0.000000, 0.000000, 0.017355) 14 O ( 0.000000, 0.000000, -0.003942) 15 O ( 0.000000, 0.000000, 0.023963) 16 O ( 0.000000, 0.000000, -0.015170) 17 O ( 0.000000, 0.000000, -0.015170) 18 O ( 0.000000, 0.000000, -0.003678) 19 O ( 0.000000, 0.000000, 0.007425) 20 O ( 0.000000, 0.000000, -0.001549) 21 O ( 0.000000, 0.000000, -0.001556) 22 O ( 0.000000, 0.000000, 0.044903) 23 O ( 0.000000, 0.000000, -0.003545) 24 O ( 0.000000, 0.000000, -0.003810) 25 O ( 0.000000, 0.000000, -0.003863) 26 O ( 0.000000, 0.000000, 0.210792) 27 O ( 0.000000, 0.000000, 0.031739) 28 O ( 0.000000, 0.000000, 0.031686) 29 O ( 0.000000, 0.000000, -0.007940) 30 O ( 0.000000, 0.000000, 0.021828) 31 O ( 0.000000, 0.000000, -0.015183) 32 O ( 0.000000, 0.000000, -0.015181) 33 O ( 0.000000, 0.000000, -0.000866) 34 O ( 0.000000, 0.000000, 0.000198) 35 O ( 0.000000, 0.000000, -0.001536) 36 O ( 0.000000, 0.000000, -0.001539) 37 O ( 0.000000, 0.000000, 0.018576) 38 O ( 0.000000, 0.000000, 0.030174) 39 O ( 0.000000, 0.000000, -0.003832) 40 O ( 0.000000, 0.000000, -0.003892) 41 O ( 0.000000, 0.000000, 0.031954) 42 O ( 0.000000, 0.000000, 0.031782) 43 O ( 0.000000, 0.000000, 0.142130) 44 O ( 0.000000, 0.000000, 0.142025) 45 O ( 0.000000, 0.000000, 0.139187) 46 Ru ( 0.000000, 0.000000, -0.227417) 47 Ru ( 0.000000, 0.000000, 0.596236) 48 Ru ( 0.000000, 0.000000, -0.089687) 49 Ru ( 0.000000, 0.000000, 0.105118) 50 Ru ( 0.000000, 0.000000, -0.273025) 51 Ru ( 0.000000, 0.000000, 0.111567) 52 Ru ( 0.000000, 0.000000, -0.001920) 53 Ru ( 0.000000, 0.000000, 0.925850) 54 Ru ( 0.000000, 0.000000, -0.227088) 55 Ru ( 0.000000, 0.000000, 0.575484) 56 Ru ( 0.000000, 0.000000, -0.089789) 57 Ru ( 0.000000, 0.000000, 0.064859) 58 Ru ( 0.000000, 0.000000, -0.272240) 59 Ru ( 0.000000, 0.000000, -0.036548) 60 Ru ( 0.000000, 0.000000, -0.001188) 61 Ru ( 0.000000, 0.000000, -0.240041) 62 Ru ( 0.000000, 0.000000, 0.576001) 63 Ru ( 0.000000, 0.000000, -0.069725) 64 Ru ( 0.000000, 0.000000, 0.064865) 65 Ru ( 0.000000, 0.000000, -0.064808) 66 Ru ( 0.000000, 0.000000, -0.037841) 67 O ( 0.000000, 0.000000, -0.022076) 68 O ( 0.000000, 0.000000, -0.022950) 69 O ( 0.000000, 0.000000, 0.017387) 70 Ni ( 0.000000, 0.000000, 0.784755) 71 Ni ( 0.000000, 0.000000, 0.775271) 72 Ni ( 0.000000, 0.000000, 0.527389) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.794061 Potential: -538.372941 External: +0.000000 XC: -384.349259 Entropy (-ST): -1.602647 Local: +23.911954 -------------------------- Free energy: -514.618832 Extrapolated: -513.817508 Dipole-layer corrected work functions: 5.650191, 6.424349 eV Spin contamination: 2.115072 electrons Fermi level: -6.03727 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.22881 0.29054 -5.97921 0.11960 0 338 -6.20316 0.28003 -5.93679 0.08933 0 339 -6.12931 0.23838 -5.92555 0.08218 0 340 -6.06477 0.18944 -5.90941 0.07259 1 337 -6.22948 0.29079 -5.98262 0.12222 1 338 -6.18339 0.27057 -5.91236 0.07429 1 339 -6.15349 0.25391 -5.90005 0.06742 1 340 -6.08053 0.20216 -5.84961 0.04426 No gap Forces in eV/Ang: 0 O -0.00014 -0.00270 -0.34945 1 O 0.00014 -0.00235 0.43071 2 O -0.46754 -0.00012 -0.67023 3 O 0.46760 -0.00009 -0.67015 4 O -0.00042 0.01122 0.03999 5 O -0.00130 0.12984 0.38047 6 O -0.00418 -0.00059 -0.06124 7 O 0.00383 -0.00094 -0.06261 8 O -0.00683 0.17146 -0.02120 9 O -0.00002 -0.05637 0.12780 10 O 0.08634 -0.00143 -0.15117 11 O -0.09097 -0.00043 -0.15463 12 O 0.00341 -0.01145 -0.13759 13 O -0.04187 0.00241 0.05126 14 O -0.00012 0.00108 -0.34919 15 O 0.00035 0.00432 0.43001 16 O -0.46190 -0.00423 -0.66954 17 O 0.46195 -0.00421 -0.66948 18 O 0.00017 -0.01369 0.03683 19 O -0.00151 -0.14519 0.37889 20 O -0.04941 0.00519 -0.05221 21 O 0.04901 0.00493 -0.05411 22 O -0.00512 -0.17841 0.00450 23 O 0.00554 0.06563 0.13722 24 O -0.01011 0.02564 0.07671 25 O 0.01368 0.03075 0.08602 26 O 0.00442 0.00695 -0.13323 27 O 0.00242 0.01841 0.17838 28 O -0.01887 0.00471 0.17992 29 O -0.00002 -0.00082 -0.38411 30 O 0.00048 -0.00048 0.44340 31 O -0.46199 0.00429 -0.66967 32 O 0.46201 0.00423 -0.66962 33 O -0.00163 -0.00054 -0.06688 34 O -0.00340 -0.00329 0.68694 35 O -0.04784 -0.00734 -0.05445 36 O 0.04764 -0.00678 -0.05586 37 O 0.00145 0.00686 0.02152 38 O 0.00118 -0.00070 0.20825 39 O -0.00811 -0.03000 0.07282 40 O 0.01073 -0.03502 0.07958 41 O -0.00212 -0.04008 0.19530 42 O -0.01167 -0.02890 0.19793 43 O 0.00008 0.00324 1.50113 44 O 0.00006 -0.00307 1.50095 45 O 0.00007 0.00049 1.51919 46 Ru 0.00000 -0.00407 1.65909 47 Ru -0.00029 0.00044 -2.45322 48 Ru -0.00054 -0.01407 0.33292 49 Ru 0.00053 -0.00024 -0.36375 50 Ru -0.00121 0.06097 -0.23487 51 Ru -0.00199 0.00376 -0.00198 52 Ru -0.00180 0.30930 0.18312 53 Ru -0.00087 0.00041 -0.14044 54 Ru -0.00001 0.00405 1.65879 55 Ru -0.00036 0.00226 -2.44950 56 Ru -0.00104 0.00542 0.33566 57 Ru 0.00099 0.08263 -0.28534 58 Ru -0.00138 -0.06188 -0.23472 59 Ru 0.00029 -0.08947 -0.27915 60 Ru 0.00220 -0.30099 0.18797 61 Ru -0.00003 -0.00006 1.65779 62 Ru -0.00020 -0.00308 -2.45046 63 Ru -0.00162 0.00123 0.47980 64 Ru 0.00073 -0.07868 -0.28299 65 Ru 0.00202 -0.00146 0.27891 66 Ru -0.00030 0.08876 -0.28044 67 O 0.02426 -0.18572 0.14796 68 O -0.00496 0.18617 0.13217 69 O 0.04781 0.00507 0.04876 70 Ni -0.00029 0.06783 0.02709 71 Ni 0.00048 -0.07097 0.02299 72 Ni 0.00422 0.00602 -1.09337 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197215 -0.009938 20.163346 ( 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 -0.002407 0.086459 23.303929 ( 0.0000, 0.0000, 0.0000) 9 O 3.196275 0.000446 22.726752 ( 0.0000, 0.0000, 0.0000) 10 O 1.257132 1.550880 21.400448 ( 0.0000, 0.0000, 0.0000) 11 O 5.136001 1.551085 21.399994 ( 0.0000, 0.0000, 0.0000) 12 O -0.007190 0.043634 25.783336 ( 0.0000, 0.0000, 0.0000) 13 O 4.410062 1.554021 24.662271 ( 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 3.196908 3.115821 20.163682 ( 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 -0.002219 3.016364 23.302440 ( 0.0000, 0.0000, 0.0000) 23 O 3.195019 3.105684 22.723076 ( 0.0000, 0.0000, 0.0000) 24 O 1.237417 4.656586 21.415656 ( 0.0000, 0.0000, 0.0000) 25 O 5.155355 4.656064 21.415916 ( 0.0000, 0.0000, 0.0000) 26 O -0.007377 3.063647 25.782071 ( 0.0000, 0.0000, 0.0000) 27 O 4.425214 4.713448 24.672259 ( 0.0000, 0.0000, 0.0000) 28 O 1.962420 4.713385 24.670776 ( 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 3.196691 6.216737 20.177124 ( 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 -0.002719 6.215031 23.419330 ( 0.0000, 0.0000, 0.0000) 38 O 3.195753 6.216536 22.561172 ( 0.0000, 0.0000, 0.0000) 39 O 1.237790 7.775334 21.416464 ( 0.0000, 0.0000, 0.0000) 40 O 5.155484 7.775742 21.416500 ( 0.0000, 0.0000, 0.0000) 41 O 4.425386 7.714818 24.677392 ( 0.0000, 0.0000, 0.0000) 42 O 1.963722 7.716385 24.676614 ( 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 -0.001042 -0.000798 21.433678 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196677 1.552194 21.460000 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194729 -0.100972 24.878742 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003614 1.552864 24.730849 ( 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 -0.001152 3.105752 21.432717 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196168 4.638126 21.455099 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193840 3.204717 24.877562 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001411 6.215917 21.465853 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196545 7.794771 21.456026 ( 0.0000, 0.0000, 0.0000) 67 O 3.192351 3.124505 26.560034 ( 0.0000, 0.0000, 0.0000) 68 O 3.197933 -0.012225 26.560759 ( 0.0000, 0.0000, 0.0000) 69 O 1.978767 1.552593 24.664706 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003542 7.826306 24.551815 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003926 4.603250 24.549838 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194327 6.214709 24.573447 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:28:16 -2.17 +inf -514.038918 3 1 +4.9196 iter: 2 07:29:18 -2.38 -2.65 -523.888101 4 1 +3.6015 iter: 3 07:30:21 -2.52 -1.57 -513.811297 3 1 +4.4724 iter: 4 07:31:24 -2.97 -2.88 -513.924687 3 1 +4.8452 iter: 5 07:32:26 -3.51 -2.88 -513.933507 3 1 +4.9043 iter: 6 07:33:29 -4.01 -2.88 -513.881918 2 1 +4.9903 iter: 7 07:34:32 -4.53 -3.27 -513.878179 3 1 +5.0037 iter: 8 07:35:34 -4.84 -3.17 -513.877274 2 1 +5.0138 iter: 9 07:36:36 -5.14 -3.37 -513.882795 2 1 +5.0088 iter: 10 07:37:39 -5.25 -3.53 -513.879520 2 1 +4.9951 iter: 11 07:38:41 -5.30 -3.59 -513.880946 3 1 +5.0334 iter: 12 07:39:44 -5.11 -3.43 -513.885654 3 1 +5.0128 iter: 13 07:40:46 -5.43 -3.50 -513.880055 2 1 +5.0086 iter: 14 07:41:48 -5.74 -3.91 -513.879240 2 1 +5.0144 iter: 15 07:42:51 -6.15 -4.19 -513.880804 2 1 +5.0143 iter: 16 07:43:53 -6.47 -4.00 -513.879331 2 1 +5.0152 iter: 17 07:44:55 -6.79 -4.32 -513.880061 2 1 +5.0190 iter: 18 07:45:58 -7.02 -4.29 -513.880228 2 1 +5.0159 iter: 19 07:47:00 -7.04 -4.20 -513.879595 2 1 +5.0179 iter: 20 07:48:03 -6.87 -4.49 -513.879466 2 1 +5.0209 iter: 21 07:49:05 -7.03 -4.47 -513.880245 2 1 +5.0204 iter: 22 07:50:08 -7.12 -4.51 -513.879470 2 1 +5.0215 iter: 23 07:51:10 -7.47 -4.58 -513.879751 2 1 +5.0229 Converged after 23 iterations. Dipole moment: (-54.245849, -49.584693, -0.258300) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.016386) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003992) 1 O ( 0.000000, 0.000000, 0.024087) 2 O ( 0.000000, 0.000000, -0.015128) 3 O ( 0.000000, 0.000000, -0.015123) 4 O ( 0.000000, 0.000000, -0.004468) 5 O ( 0.000000, 0.000000, 0.007175) 6 O ( 0.000000, 0.000000, -0.002067) 7 O ( 0.000000, 0.000000, -0.002068) 8 O ( 0.000000, 0.000000, 0.046429) 9 O ( 0.000000, 0.000000, -0.004137) 10 O ( 0.000000, 0.000000, -0.002429) 11 O ( 0.000000, 0.000000, -0.002349) 12 O ( 0.000000, 0.000000, 0.209813) 13 O ( 0.000000, 0.000000, 0.017164) 14 O ( 0.000000, 0.000000, -0.003981) 15 O ( 0.000000, 0.000000, 0.024100) 16 O ( 0.000000, 0.000000, -0.015406) 17 O ( 0.000000, 0.000000, -0.015406) 18 O ( 0.000000, 0.000000, -0.004221) 19 O ( 0.000000, 0.000000, 0.007144) 20 O ( 0.000000, 0.000000, -0.001570) 21 O ( 0.000000, 0.000000, -0.001577) 22 O ( 0.000000, 0.000000, 0.045906) 23 O ( 0.000000, 0.000000, -0.004223) 24 O ( 0.000000, 0.000000, -0.003813) 25 O ( 0.000000, 0.000000, -0.003864) 26 O ( 0.000000, 0.000000, 0.209364) 27 O ( 0.000000, 0.000000, 0.032527) 28 O ( 0.000000, 0.000000, 0.032473) 29 O ( 0.000000, 0.000000, -0.007993) 30 O ( 0.000000, 0.000000, 0.021904) 31 O ( 0.000000, 0.000000, -0.015420) 32 O ( 0.000000, 0.000000, -0.015418) 33 O ( 0.000000, 0.000000, -0.000899) 34 O ( 0.000000, 0.000000, 0.000221) 35 O ( 0.000000, 0.000000, -0.001559) 36 O ( 0.000000, 0.000000, -0.001561) 37 O ( 0.000000, 0.000000, 0.019797) 38 O ( 0.000000, 0.000000, 0.029426) 39 O ( 0.000000, 0.000000, -0.003836) 40 O ( 0.000000, 0.000000, -0.003894) 41 O ( 0.000000, 0.000000, 0.032706) 42 O ( 0.000000, 0.000000, 0.032525) 43 O ( 0.000000, 0.000000, 0.142835) 44 O ( 0.000000, 0.000000, 0.142743) 45 O ( 0.000000, 0.000000, 0.139922) 46 Ru ( 0.000000, 0.000000, -0.230990) 47 Ru ( 0.000000, 0.000000, 0.600584) 48 Ru ( 0.000000, 0.000000, -0.089872) 49 Ru ( 0.000000, 0.000000, 0.106255) 50 Ru ( 0.000000, 0.000000, -0.276152) 51 Ru ( 0.000000, 0.000000, 0.113965) 52 Ru ( 0.000000, 0.000000, -0.001716) 53 Ru ( 0.000000, 0.000000, 0.922770) 54 Ru ( 0.000000, 0.000000, -0.230663) 55 Ru ( 0.000000, 0.000000, 0.579622) 56 Ru ( 0.000000, 0.000000, -0.089992) 57 Ru ( 0.000000, 0.000000, 0.064591) 58 Ru ( 0.000000, 0.000000, -0.275473) 59 Ru ( 0.000000, 0.000000, -0.045569) 60 Ru ( 0.000000, 0.000000, -0.000931) 61 Ru ( 0.000000, 0.000000, -0.243653) 62 Ru ( 0.000000, 0.000000, 0.580042) 63 Ru ( 0.000000, 0.000000, -0.069874) 64 Ru ( 0.000000, 0.000000, 0.064561) 65 Ru ( 0.000000, 0.000000, -0.053127) 66 Ru ( 0.000000, 0.000000, -0.047111) 67 O ( 0.000000, 0.000000, -0.021337) 68 O ( 0.000000, 0.000000, -0.022153) 69 O ( 0.000000, 0.000000, 0.017183) 70 Ni ( 0.000000, 0.000000, 0.782087) 71 Ni ( 0.000000, 0.000000, 0.773444) 72 Ni ( 0.000000, 0.000000, 0.544218) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.140452 Potential: -538.678752 External: +0.000000 XC: -384.457637 Entropy (-ST): -1.597668 Local: +23.915019 -------------------------- Free energy: -514.678584 Extrapolated: -513.879751 Dipole-layer corrected work functions: 5.650713, 6.434373 eV Spin contamination: 2.138867 electrons Fermi level: -6.04254 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.23613 0.29130 -5.98383 0.11910 0 338 -6.20399 0.27801 -5.94230 0.08949 0 339 -6.13180 0.23647 -5.93037 0.08190 0 340 -6.07010 0.18949 -5.91386 0.07213 1 337 -6.24287 0.29371 -5.99007 0.12392 1 338 -6.18872 0.27060 -5.91677 0.07379 1 339 -6.15754 0.25317 -5.90449 0.06698 1 340 -6.08875 0.20450 -5.85449 0.04411 No gap Forces in eV/Ang: 0 O -0.00013 -0.00297 -0.34970 1 O 0.00015 -0.00313 0.43183 2 O -0.46805 -0.00012 -0.67093 3 O 0.46811 -0.00009 -0.67085 4 O -0.00033 0.02916 0.03000 5 O -0.00136 0.12441 0.35994 6 O -0.00453 -0.00068 -0.05936 7 O 0.00418 -0.00103 -0.06068 8 O -0.00590 0.13033 0.02807 9 O 0.00042 -0.04929 0.11423 10 O 0.06751 0.00147 -0.15366 11 O -0.06431 0.00270 -0.15275 12 O 0.00930 0.01978 -0.11120 13 O -0.04043 0.00124 0.05120 14 O -0.00011 0.00145 -0.34951 15 O 0.00034 0.00498 0.43110 16 O -0.46274 -0.00440 -0.67035 17 O 0.46279 -0.00437 -0.67028 18 O 0.00018 -0.03124 0.02816 19 O -0.00163 -0.13941 0.35876 20 O -0.04861 0.00524 -0.05293 21 O 0.04818 0.00495 -0.05489 22 O -0.00395 -0.13589 0.03104 23 O 0.00555 0.05321 0.11955 24 O 0.00180 0.01583 0.06874 25 O -0.00031 0.02113 0.07461 26 O 0.00897 -0.02331 -0.10298 27 O -0.00037 -0.00275 0.14935 28 O -0.01471 -0.01898 0.14506 29 O -0.00003 -0.00091 -0.38511 30 O 0.00051 -0.00045 0.43714 31 O -0.46280 0.00445 -0.67047 32 O 0.46283 0.00439 -0.67041 33 O -0.00250 -0.00116 -0.07294 34 O -0.00346 -0.00363 0.70365 35 O -0.04716 -0.00732 -0.05511 36 O 0.04692 -0.00675 -0.05662 37 O 0.00197 0.01030 -0.07205 38 O 0.00408 -0.00064 0.17202 39 O 0.00286 -0.02110 0.06542 40 O -0.00222 -0.02578 0.06872 41 O 0.00309 0.00583 0.14755 42 O -0.00447 0.00453 0.16067 43 O 0.00008 0.00341 1.50135 44 O 0.00006 -0.00323 1.50117 45 O 0.00006 0.00048 1.51922 46 Ru 0.00001 -0.00420 1.65818 47 Ru -0.00028 0.00046 -2.45720 48 Ru -0.00057 -0.01219 0.32272 49 Ru 0.00048 -0.00046 -0.37904 50 Ru -0.00117 0.05485 -0.22047 51 Ru -0.00156 0.00339 0.01273 52 Ru -0.00290 0.30850 0.17183 53 Ru -0.00054 0.00026 -0.15948 54 Ru -0.00001 0.00419 1.65793 55 Ru -0.00037 0.00333 -2.45128 56 Ru -0.00102 0.00370 0.32457 57 Ru 0.00106 0.09942 -0.28290 58 Ru -0.00105 -0.05829 -0.21653 59 Ru 0.00099 -0.07225 -0.25288 60 Ru 0.00087 -0.30638 0.18365 61 Ru -0.00003 -0.00007 1.65757 62 Ru -0.00022 -0.00413 -2.45210 63 Ru -0.00173 0.00124 0.46874 64 Ru 0.00079 -0.09534 -0.28067 65 Ru 0.00232 -0.00135 0.25130 66 Ru 0.00009 0.07116 -0.25514 67 O 0.01143 -0.18373 0.13923 68 O -0.00348 0.18332 0.12837 69 O 0.04998 0.00450 0.04975 70 Ni -0.00119 0.01446 0.03933 71 Ni 0.00010 -0.01348 0.03757 72 Ni 0.00275 0.00359 -0.75807 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197198 -0.010145 20.163630 ( 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 -0.002576 0.093922 23.300371 ( 0.0000, 0.0000, 0.0000) 9 O 3.196278 -0.000818 22.729118 ( 0.0000, 0.0000, 0.0000) 10 O 1.259502 1.550905 21.395999 ( 0.0000, 0.0000, 0.0000) 11 O 5.133637 1.551134 21.395529 ( 0.0000, 0.0000, 0.0000) 12 O -0.007080 0.041966 25.779276 ( 0.0000, 0.0000, 0.0000) 13 O 4.409593 1.554074 24.663411 ( 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 3.196910 3.115977 20.163849 ( 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 -0.002321 3.008775 23.299055 ( 0.0000, 0.0000, 0.0000) 23 O 3.195177 3.107150 22.725654 ( 0.0000, 0.0000, 0.0000) 24 O 1.236990 4.657220 21.417398 ( 0.0000, 0.0000, 0.0000) 25 O 5.155833 4.656836 21.417857 ( 0.0000, 0.0000, 0.0000) 26 O -0.007249 3.065237 25.778193 ( 0.0000, 0.0000, 0.0000) 27 O 4.426333 4.714356 24.682221 ( 0.0000, 0.0000, 0.0000) 28 O 1.961032 4.713995 24.680726 ( 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 3.196619 6.216720 20.175393 ( 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 -0.002604 6.215240 23.426662 ( 0.0000, 0.0000, 0.0000) 38 O 3.195809 6.216541 22.558968 ( 0.0000, 0.0000, 0.0000) 39 O 1.237401 7.774561 21.418095 ( 0.0000, 0.0000, 0.0000) 40 O 5.155903 7.774849 21.418265 ( 0.0000, 0.0000, 0.0000) 41 O 4.426522 7.713941 24.687252 ( 0.0000, 0.0000, 0.0000) 42 O 1.962545 7.715454 24.686829 ( 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 -0.001081 0.000341 21.429289 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196623 1.552306 21.460876 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194715 -0.099771 24.883760 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003638 1.552875 24.726683 ( 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 -0.001191 3.104540 21.428410 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196188 4.635972 21.451489 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193914 3.203667 24.882861 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001368 6.215901 21.471689 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196543 7.796888 21.452348 ( 0.0000, 0.0000, 0.0000) 67 O 3.192751 3.118572 26.564332 ( 0.0000, 0.0000, 0.0000) 68 O 3.197786 -0.006254 26.564755 ( 0.0000, 0.0000, 0.0000) 69 O 1.979438 1.552726 24.665827 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003571 7.833130 24.550803 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003936 4.596431 24.548744 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194459 6.214873 24.533447 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:53:26 -2.13 +inf -514.485245 3 1 +4.4360 iter: 2 07:54:29 -1.82 -2.31 -560.864318 3 1 +0.2144 iter: 3 07:55:32 -1.97 -1.33 -513.709595 3 1 +3.6968 iter: 4 07:56:34 -2.58 -2.87 -513.971622 3 1 +4.5835 iter: 5 07:57:36 -3.17 -2.78 -513.948962 3 1 +4.8170 iter: 6 07:58:39 -3.70 -2.98 -513.920106 3 1 +4.8973 iter: 7 07:59:41 -4.17 -3.02 -513.919386 3 1 +4.9319 iter: 8 08:00:43 -4.31 -3.10 -513.932408 2 1 +4.9707 iter: 9 08:01:45 -4.80 -3.33 -513.919463 3 1 +4.9611 iter: 10 08:02:48 -4.98 -3.49 -513.920951 2 1 +4.9773 iter: 11 08:03:50 -5.11 -3.67 -513.925169 2 1 +4.9783 iter: 12 08:04:52 -5.32 -3.66 -513.927330 2 1 +4.9950 iter: 13 08:05:54 -5.61 -3.69 -513.925449 2 1 +4.9766 iter: 14 08:06:57 -5.41 -3.64 -513.918711 2 1 +4.9909 iter: 15 08:07:59 -5.51 -3.41 -513.923559 2 1 +4.9930 iter: 16 08:09:01 -6.13 -4.17 -513.924357 2 1 +4.9919 iter: 17 08:10:04 -6.67 -4.07 -513.923344 2 1 +4.9927 iter: 18 08:11:06 -6.68 -4.30 -513.922504 2 1 +4.9974 iter: 19 08:12:08 -6.63 -4.14 -513.922965 2 1 +4.9973 iter: 20 08:13:11 -6.99 -4.40 -513.923862 2 1 +5.0002 iter: 21 08:14:13 -7.01 -4.53 -513.923318 2 1 +5.0023 iter: 22 08:15:15 -7.30 -4.55 -513.923318 2 1 +5.0037 iter: 23 08:16:18 -7.52 -4.57 -513.923762 2 1 +5.0049 Converged after 23 iterations. Dipole moment: (-54.247184, -50.279146, -0.261999) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.995362) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003957) 1 O ( 0.000000, 0.000000, 0.024166) 2 O ( 0.000000, 0.000000, -0.015086) 3 O ( 0.000000, 0.000000, -0.015081) 4 O ( 0.000000, 0.000000, -0.005089) 5 O ( 0.000000, 0.000000, 0.006791) 6 O ( 0.000000, 0.000000, -0.002053) 7 O ( 0.000000, 0.000000, -0.002056) 8 O ( 0.000000, 0.000000, 0.047373) 9 O ( 0.000000, 0.000000, -0.004811) 10 O ( 0.000000, 0.000000, -0.002287) 11 O ( 0.000000, 0.000000, -0.002214) 12 O ( 0.000000, 0.000000, 0.206851) 13 O ( 0.000000, 0.000000, 0.016542) 14 O ( 0.000000, 0.000000, -0.003944) 15 O ( 0.000000, 0.000000, 0.024181) 16 O ( 0.000000, 0.000000, -0.015371) 17 O ( 0.000000, 0.000000, -0.015371) 18 O ( 0.000000, 0.000000, -0.004848) 19 O ( 0.000000, 0.000000, 0.006761) 20 O ( 0.000000, 0.000000, -0.001581) 21 O ( 0.000000, 0.000000, -0.001587) 22 O ( 0.000000, 0.000000, 0.046961) 23 O ( 0.000000, 0.000000, -0.004888) 24 O ( 0.000000, 0.000000, -0.003889) 25 O ( 0.000000, 0.000000, -0.003936) 26 O ( 0.000000, 0.000000, 0.206569) 27 O ( 0.000000, 0.000000, 0.033361) 28 O ( 0.000000, 0.000000, 0.033306) 29 O ( 0.000000, 0.000000, -0.007966) 30 O ( 0.000000, 0.000000, 0.021938) 31 O ( 0.000000, 0.000000, -0.015384) 32 O ( 0.000000, 0.000000, -0.015382) 33 O ( 0.000000, 0.000000, -0.000998) 34 O ( 0.000000, 0.000000, 0.000189) 35 O ( 0.000000, 0.000000, -0.001571) 36 O ( 0.000000, 0.000000, -0.001572) 37 O ( 0.000000, 0.000000, 0.020604) 38 O ( 0.000000, 0.000000, 0.028781) 39 O ( 0.000000, 0.000000, -0.003920) 40 O ( 0.000000, 0.000000, -0.003973) 41 O ( 0.000000, 0.000000, 0.033498) 42 O ( 0.000000, 0.000000, 0.033304) 43 O ( 0.000000, 0.000000, 0.142573) 44 O ( 0.000000, 0.000000, 0.142496) 45 O ( 0.000000, 0.000000, 0.139718) 46 Ru ( 0.000000, 0.000000, -0.230005) 47 Ru ( 0.000000, 0.000000, 0.598601) 48 Ru ( 0.000000, 0.000000, -0.088939) 49 Ru ( 0.000000, 0.000000, 0.106466) 50 Ru ( 0.000000, 0.000000, -0.278705) 51 Ru ( 0.000000, 0.000000, 0.113717) 52 Ru ( 0.000000, 0.000000, -0.002400) 53 Ru ( 0.000000, 0.000000, 0.912063) 54 Ru ( 0.000000, 0.000000, -0.229702) 55 Ru ( 0.000000, 0.000000, 0.577841) 56 Ru ( 0.000000, 0.000000, -0.089073) 57 Ru ( 0.000000, 0.000000, 0.063809) 58 Ru ( 0.000000, 0.000000, -0.278058) 59 Ru ( 0.000000, 0.000000, -0.055274) 60 Ru ( 0.000000, 0.000000, -0.001569) 61 Ru ( 0.000000, 0.000000, -0.242787) 62 Ru ( 0.000000, 0.000000, 0.578154) 63 Ru ( 0.000000, 0.000000, -0.069374) 64 Ru ( 0.000000, 0.000000, 0.063761) 65 Ru ( 0.000000, 0.000000, -0.042787) 66 Ru ( 0.000000, 0.000000, -0.057019) 67 O ( 0.000000, 0.000000, -0.020779) 68 O ( 0.000000, 0.000000, -0.021535) 69 O ( 0.000000, 0.000000, 0.016536) 70 Ni ( 0.000000, 0.000000, 0.776008) 71 Ni ( 0.000000, 0.000000, 0.768502) 72 Ni ( 0.000000, 0.000000, 0.566680) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.576890 Potential: -539.074336 External: +0.000000 XC: -384.539970 Entropy (-ST): -1.594046 Local: +23.910677 -------------------------- Free energy: -514.720785 Extrapolated: -513.923762 Dipole-layer corrected work functions: 5.650182, 6.445064 eV Spin contamination: 2.146033 electrons Fermi level: -6.04762 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.24202 0.29159 -5.98842 0.11872 0 338 -6.20343 0.27536 -5.94714 0.08933 0 339 -6.13486 0.23508 -5.93512 0.08169 0 340 -6.07454 0.18896 -5.91988 0.07266 1 337 -6.25653 0.29661 -5.99620 0.12474 1 338 -6.19373 0.27057 -5.92220 0.07399 1 339 -6.16031 0.25175 -5.90977 0.06708 1 340 -6.09597 0.20619 -5.85876 0.04380 No gap Forces in eV/Ang: 0 O -0.00013 -0.00210 -0.34838 1 O 0.00016 -0.00420 0.43400 2 O -0.46668 -0.00011 -0.67067 3 O 0.46672 -0.00009 -0.67059 4 O -0.00020 0.04201 0.01825 5 O -0.00146 0.11810 0.33619 6 O -0.00517 -0.00078 -0.05615 7 O 0.00482 -0.00111 -0.05741 8 O -0.00378 0.08701 0.03401 9 O 0.00007 -0.04056 0.09284 10 O 0.03415 0.00230 -0.14674 11 O -0.02568 0.00234 -0.14196 12 O 0.01293 0.04287 -0.08638 13 O -0.03389 0.00051 0.04816 14 O -0.00010 0.00061 -0.34823 15 O 0.00033 0.00593 0.43331 16 O -0.46167 -0.00461 -0.67006 17 O 0.46173 -0.00458 -0.66998 18 O 0.00026 -0.04326 0.01796 19 O -0.00179 -0.13269 0.33529 20 O -0.04774 0.00500 -0.05199 21 O 0.04729 0.00468 -0.05407 22 O -0.00273 -0.08675 0.02391 23 O 0.00571 0.03976 0.09534 24 O 0.00820 0.00565 0.06086 25 O -0.00730 0.01032 0.06229 26 O 0.01127 -0.04559 -0.07841 27 O 0.00457 -0.03816 0.09070 28 O -0.00096 -0.04691 0.09801 29 O -0.00006 -0.00093 -0.38386 30 O 0.00055 -0.00043 0.43143 31 O -0.46173 0.00465 -0.67017 32 O 0.46176 0.00459 -0.67011 33 O -0.00347 -0.00182 -0.08105 34 O -0.00345 -0.00402 0.71992 35 O -0.04644 -0.00703 -0.05409 36 O 0.04616 -0.00643 -0.05573 37 O 0.00246 0.00728 -0.13747 38 O 0.00662 -0.00065 0.10406 39 O 0.00774 -0.01244 0.05849 40 O -0.00782 -0.01622 0.05772 41 O 0.01171 0.06165 0.05602 42 O -0.00635 0.05988 0.06913 43 O 0.00007 0.00376 1.50290 44 O 0.00006 -0.00356 1.50272 45 O 0.00006 0.00047 1.52028 46 Ru 0.00001 -0.00427 1.65797 47 Ru -0.00026 0.00047 -2.45667 48 Ru -0.00058 -0.00825 0.31246 49 Ru 0.00044 -0.00042 -0.39377 50 Ru -0.00042 0.04221 -0.18302 51 Ru -0.00021 0.00277 0.02862 52 Ru -0.00167 0.28357 0.15182 53 Ru 0.00016 0.00063 -0.16685 54 Ru -0.00001 0.00425 1.65775 55 Ru -0.00037 0.00463 -2.44842 56 Ru -0.00100 -0.00008 0.31341 57 Ru 0.00113 0.12007 -0.27803 58 Ru -0.00000 -0.04618 -0.17954 59 Ru 0.00135 -0.05128 -0.20725 60 Ru 0.00003 -0.28385 0.16356 61 Ru -0.00004 -0.00008 1.65800 62 Ru -0.00024 -0.00540 -2.44910 63 Ru -0.00190 0.00122 0.45437 64 Ru 0.00084 -0.11612 -0.27594 65 Ru 0.00226 -0.00131 0.21020 66 Ru 0.00053 0.04936 -0.20973 67 O -0.00415 -0.18207 0.14487 68 O -0.00236 0.17601 0.14145 69 O 0.04542 0.00384 0.04606 70 Ni -0.00021 -0.03518 0.05425 71 Ni -0.00023 0.04265 0.05371 72 Ni -0.00377 -0.00161 -0.36525 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197179 -0.009790 20.163874 ( 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 -0.002756 0.102062 23.296851 ( 0.0000, 0.0000, 0.0000) 9 O 3.196276 -0.002380 22.732086 ( 0.0000, 0.0000, 0.0000) 10 O 1.261822 1.550968 21.389995 ( 0.0000, 0.0000, 0.0000) 11 O 5.131490 1.551205 21.389614 ( 0.0000, 0.0000, 0.0000) 12 O -0.006784 0.040893 25.774539 ( 0.0000, 0.0000, 0.0000) 13 O 4.408916 1.554123 24.665006 ( 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 3.196916 3.115570 20.163989 ( 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 -0.002432 3.000584 23.295433 ( 0.0000, 0.0000, 0.0000) 23 O 3.195401 3.108846 22.728828 ( 0.0000, 0.0000, 0.0000) 24 O 1.236722 4.657776 21.419663 ( 0.0000, 0.0000, 0.0000) 25 O 5.156152 4.657574 21.420274 ( 0.0000, 0.0000, 0.0000) 26 O -0.006972 3.066218 25.773723 ( 0.0000, 0.0000, 0.0000) 27 O 4.427656 4.714411 24.692865 ( 0.0000, 0.0000, 0.0000) 28 O 1.959727 4.713768 24.691596 ( 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 3.196493 6.216673 20.172682 ( 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 -0.002454 6.215485 23.432459 ( 0.0000, 0.0000, 0.0000) 38 O 3.195976 6.216543 22.556163 ( 0.0000, 0.0000, 0.0000) 39 O 1.237144 7.773770 21.420234 ( 0.0000, 0.0000, 0.0000) 40 O 5.156176 7.773908 21.420472 ( 0.0000, 0.0000, 0.0000) 41 O 4.427999 7.714449 24.696954 ( 0.0000, 0.0000, 0.0000) 42 O 1.961176 7.715872 24.697034 ( 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 -0.001116 0.001705 21.423649 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196585 1.552440 21.462384 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194705 -0.096613 24.890181 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003652 1.552897 24.720582 ( 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 -0.001217 3.103053 21.422882 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196227 4.633581 21.446677 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193984 3.200623 24.889691 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001303 6.215873 21.479072 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196553 7.799207 21.447436 ( 0.0000, 0.0000, 0.0000) 67 O 3.192882 3.110571 26.570349 ( 0.0000, 0.0000, 0.0000) 68 O 3.197627 0.001653 26.570529 ( 0.0000, 0.0000, 0.0000) 69 O 1.980472 1.552894 24.667376 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003591 7.839481 24.550377 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003955 4.590256 24.548247 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194462 6.214952 24.493448 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:18:34 -2.05 +inf -514.145742 3 1 +4.8288 iter: 2 08:19:36 -2.23 -2.58 -528.139579 4 1 +3.0739 iter: 3 08:20:39 -2.39 -1.51 -513.845866 3 1 +4.3446 iter: 4 08:21:41 -2.87 -2.92 -514.013113 3 1 +4.7797 iter: 5 08:22:44 -3.46 -2.80 -513.987772 3 1 +4.8736 iter: 6 08:23:46 -3.91 -2.94 -513.952407 2 1 +4.9576 iter: 7 08:24:49 -4.43 -3.02 -513.951148 3 1 +4.9725 iter: 8 08:25:51 -4.68 -3.04 -513.949687 2 1 +4.9840 iter: 9 08:26:54 -4.96 -3.39 -513.950494 2 1 +4.9782 iter: 10 08:27:56 -4.99 -3.60 -513.949780 2 1 +4.9785 iter: 11 08:28:59 -5.07 -3.67 -513.952978 2 1 +4.9942 iter: 12 08:30:01 -5.47 -3.77 -513.955463 2 1 +4.9804 iter: 13 08:31:04 -5.69 -3.58 -513.948066 2 1 +4.9856 iter: 14 08:32:06 -5.71 -3.65 -513.952961 2 1 +4.9896 iter: 15 08:33:09 -5.86 -3.97 -513.953697 2 1 +4.9884 iter: 16 08:34:11 -6.29 -3.90 -513.951860 2 1 +4.9891 iter: 17 08:35:14 -6.85 -4.24 -513.952268 2 1 +4.9921 iter: 18 08:36:16 -7.06 -4.25 -513.952229 2 1 +4.9896 iter: 19 08:37:18 -6.69 -4.18 -513.952010 2 1 +4.9933 iter: 20 08:38:21 -6.64 -4.45 -513.951727 2 1 +4.9953 iter: 21 08:39:23 -7.18 -4.43 -513.952622 2 1 +4.9956 iter: 22 08:40:26 -7.20 -4.43 -513.951850 2 1 +4.9971 iter: 23 08:41:28 -7.34 -4.47 -513.951863 2 1 +4.9996 iter: 24 08:42:31 -7.38 -4.44 -513.952162 2 1 +4.9985 iter: 25 08:43:33 -7.53 -4.63 -513.952390 2 1 +5.0006 Converged after 25 iterations. Dipole moment: (-54.270023, -51.308611, -0.265970) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.992808) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003973) 1 O ( 0.000000, 0.000000, 0.024329) 2 O ( 0.000000, 0.000000, -0.015272) 3 O ( 0.000000, 0.000000, -0.015268) 4 O ( 0.000000, 0.000000, -0.005880) 5 O ( 0.000000, 0.000000, 0.006368) 6 O ( 0.000000, 0.000000, -0.002045) 7 O ( 0.000000, 0.000000, -0.002050) 8 O ( 0.000000, 0.000000, 0.048959) 9 O ( 0.000000, 0.000000, -0.005552) 10 O ( 0.000000, 0.000000, -0.002236) 11 O ( 0.000000, 0.000000, -0.002178) 12 O ( 0.000000, 0.000000, 0.204311) 13 O ( 0.000000, 0.000000, 0.015511) 14 O ( 0.000000, 0.000000, -0.003959) 15 O ( 0.000000, 0.000000, 0.024345) 16 O ( 0.000000, 0.000000, -0.015563) 17 O ( 0.000000, 0.000000, -0.015563) 18 O ( 0.000000, 0.000000, -0.005643) 19 O ( 0.000000, 0.000000, 0.006343) 20 O ( 0.000000, 0.000000, -0.001604) 21 O ( 0.000000, 0.000000, -0.001610) 22 O ( 0.000000, 0.000000, 0.048613) 23 O ( 0.000000, 0.000000, -0.005622) 24 O ( 0.000000, 0.000000, -0.003967) 25 O ( 0.000000, 0.000000, -0.004006) 26 O ( 0.000000, 0.000000, 0.204175) 27 O ( 0.000000, 0.000000, 0.034596) 28 O ( 0.000000, 0.000000, 0.034538) 29 O ( 0.000000, 0.000000, -0.007962) 30 O ( 0.000000, 0.000000, 0.022045) 31 O ( 0.000000, 0.000000, -0.015575) 32 O ( 0.000000, 0.000000, -0.015573) 33 O ( 0.000000, 0.000000, -0.001188) 34 O ( 0.000000, 0.000000, 0.000157) 35 O ( 0.000000, 0.000000, -0.001595) 36 O ( 0.000000, 0.000000, -0.001598) 37 O ( 0.000000, 0.000000, 0.021714) 38 O ( 0.000000, 0.000000, 0.028907) 39 O ( 0.000000, 0.000000, -0.004007) 40 O ( 0.000000, 0.000000, -0.004054) 41 O ( 0.000000, 0.000000, 0.034673) 42 O ( 0.000000, 0.000000, 0.034471) 43 O ( 0.000000, 0.000000, 0.143037) 44 O ( 0.000000, 0.000000, 0.142975) 45 O ( 0.000000, 0.000000, 0.140245) 46 Ru ( 0.000000, 0.000000, -0.232600) 47 Ru ( 0.000000, 0.000000, 0.601479) 48 Ru ( 0.000000, 0.000000, -0.088781) 49 Ru ( 0.000000, 0.000000, 0.107238) 50 Ru ( 0.000000, 0.000000, -0.281517) 51 Ru ( 0.000000, 0.000000, 0.112070) 52 Ru ( 0.000000, 0.000000, -0.002455) 53 Ru ( 0.000000, 0.000000, 0.900450) 54 Ru ( 0.000000, 0.000000, -0.232337) 55 Ru ( 0.000000, 0.000000, 0.581135) 56 Ru ( 0.000000, 0.000000, -0.088922) 57 Ru ( 0.000000, 0.000000, 0.063704) 58 Ru ( 0.000000, 0.000000, -0.280847) 59 Ru ( 0.000000, 0.000000, -0.065284) 60 Ru ( 0.000000, 0.000000, -0.001728) 61 Ru ( 0.000000, 0.000000, -0.245816) 62 Ru ( 0.000000, 0.000000, 0.581345) 63 Ru ( 0.000000, 0.000000, -0.069677) 64 Ru ( 0.000000, 0.000000, 0.063661) 65 Ru ( 0.000000, 0.000000, -0.032407) 66 Ru ( 0.000000, 0.000000, -0.067107) 67 O ( 0.000000, 0.000000, -0.019855) 68 O ( 0.000000, 0.000000, -0.020485) 69 O ( 0.000000, 0.000000, 0.015464) 70 Ni ( 0.000000, 0.000000, 0.771734) 71 Ni ( 0.000000, 0.000000, 0.765690) 72 Ni ( 0.000000, 0.000000, 0.602992) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.070001 Potential: -539.514456 External: +0.000000 XC: -384.613765 Entropy (-ST): -1.589916 Local: +23.900787 -------------------------- Free energy: -514.747348 Extrapolated: -513.952390 Dipole-layer corrected work functions: 5.650129, 6.457060 eV Spin contamination: 2.171214 electrons Fermi level: -6.05359 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.24898 0.29196 -5.99357 0.11810 0 338 -6.20373 0.27259 -5.95269 0.08906 0 339 -6.13865 0.23356 -5.94060 0.08139 0 340 -6.08045 0.18891 -5.92555 0.07249 1 337 -6.27381 0.30015 -6.00104 0.12385 1 338 -6.19991 0.27067 -5.92750 0.07360 1 339 -6.16390 0.25028 -5.91569 0.06705 1 340 -6.10419 0.20795 -5.86266 0.04302 No gap Forces in eV/Ang: 0 O -0.00012 -0.00041 -0.34778 1 O 0.00016 -0.00588 0.43498 2 O -0.46685 -0.00010 -0.67089 3 O 0.46687 -0.00008 -0.67080 4 O 0.00004 0.05066 0.00335 5 O -0.00157 0.10868 0.30414 6 O -0.00566 -0.00088 -0.05492 7 O 0.00534 -0.00118 -0.05617 8 O -0.00067 0.04248 0.00073 9 O -0.00170 -0.02509 0.05705 10 O -0.00629 0.00364 -0.13601 11 O 0.00695 0.00556 -0.13550 12 O 0.00902 0.05802 -0.06687 13 O -0.02225 0.00016 0.04122 14 O -0.00009 -0.00115 -0.34769 15 O 0.00032 0.00750 0.43438 16 O -0.46210 -0.00489 -0.67020 17 O 0.46216 -0.00486 -0.67011 18 O 0.00047 -0.05068 0.00439 19 O -0.00197 -0.12283 0.30326 20 O -0.04632 0.00385 -0.05232 21 O 0.04582 0.00345 -0.05456 22 O 0.00100 -0.03756 0.00243 23 O 0.00470 0.02187 0.05899 24 O 0.01031 -0.00406 0.05364 25 O -0.00794 -0.00135 0.04976 26 O 0.00730 -0.06257 -0.06452 27 O 0.00793 -0.09399 -0.00430 28 O 0.00439 -0.08745 0.00312 29 O -0.00010 -0.00087 -0.38403 30 O 0.00063 -0.00042 0.42314 31 O -0.46215 0.00491 -0.67030 32 O 0.46219 0.00486 -0.67023 33 O -0.00279 -0.00153 -0.08692 34 O -0.00330 -0.00457 0.73681 35 O -0.04520 -0.00585 -0.05428 36 O 0.04485 -0.00520 -0.05612 37 O -0.00089 0.00306 -0.16500 38 O 0.00798 -0.00162 -0.00037 39 O 0.00759 -0.00323 0.05109 40 O -0.00729 -0.00578 0.04623 41 O 0.00685 0.11013 -0.01563 42 O -0.00929 0.10612 -0.01615 43 O 0.00007 0.00434 1.50343 44 O 0.00006 -0.00413 1.50326 45 O 0.00006 0.00045 1.52031 46 Ru 0.00001 -0.00441 1.65745 47 Ru -0.00022 0.00046 -2.45915 48 Ru -0.00056 -0.00072 0.29936 49 Ru 0.00040 -0.00025 -0.41403 50 Ru 0.00078 0.02075 -0.12088 51 Ru 0.00184 0.00105 0.04437 52 Ru 0.00088 0.21606 0.13895 53 Ru 0.00144 0.00153 -0.15770 54 Ru -0.00000 0.00438 1.65725 55 Ru -0.00039 0.00611 -2.44832 56 Ru -0.00098 -0.00737 0.29944 57 Ru 0.00117 0.14532 -0.27566 58 Ru 0.00131 -0.02383 -0.12062 59 Ru 0.00169 -0.01954 -0.13017 60 Ru 0.00096 -0.21433 0.14517 61 Ru -0.00003 -0.00009 1.65824 62 Ru -0.00028 -0.00684 -2.44884 63 Ru -0.00223 0.00110 0.42939 64 Ru 0.00087 -0.14166 -0.27371 65 Ru 0.00169 -0.00194 0.14272 66 Ru 0.00081 0.01716 -0.13186 67 O -0.01178 -0.17963 0.16255 68 O -0.00231 0.17144 0.16659 69 O 0.03218 0.00316 0.03504 70 Ni 0.00121 -0.07470 0.06613 71 Ni 0.00014 0.08705 0.06813 72 Ni -0.00609 -0.00371 -0.01041 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197168 -0.008733 20.163926 ( 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 -0.002865 0.108372 23.293794 ( 0.0000, 0.0000, 0.0000) 9 O 3.196233 -0.003732 22.734699 ( 0.0000, 0.0000, 0.0000) 10 O 1.263059 1.551082 21.383672 ( 0.0000, 0.0000, 0.0000) 11 O 5.130324 1.551370 21.383331 ( 0.0000, 0.0000, 0.0000) 12 O -0.006466 0.041023 25.770243 ( 0.0000, 0.0000, 0.0000) 13 O 4.408236 1.554158 24.666700 ( 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 3.196930 3.114489 20.163989 ( 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 -0.002460 2.994352 23.292442 ( 0.0000, 0.0000, 0.0000) 23 O 3.195626 3.110223 22.731613 ( 0.0000, 0.0000, 0.0000) 24 O 1.236697 4.658028 21.422018 ( 0.0000, 0.0000, 0.0000) 25 O 5.156259 4.657981 21.422631 ( 0.0000, 0.0000, 0.0000) 26 O -0.006694 3.065940 25.769607 ( 0.0000, 0.0000, 0.0000) 27 O 4.428802 4.712569 24.699922 ( 0.0000, 0.0000, 0.0000) 28 O 1.958840 4.711960 24.698923 ( 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 3.196364 6.216619 20.169376 ( 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 -0.002392 6.215674 23.434404 ( 0.0000, 0.0000, 0.0000) 38 O 3.196235 6.216514 22.552704 ( 0.0000, 0.0000, 0.0000) 39 O 1.237064 7.773234 21.422458 ( 0.0000, 0.0000, 0.0000) 40 O 5.156273 7.773235 21.422634 ( 0.0000, 0.0000, 0.0000) 41 O 4.429183 7.716876 24.703363 ( 0.0000, 0.0000, 0.0000) 42 O 1.959967 7.718141 24.703686 ( 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 -0.001119 0.002774 21.418446 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196603 1.552539 21.464336 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194735 -0.092148 24.896817 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003629 1.552942 24.713871 ( 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 -0.001205 3.101854 21.417739 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196285 4.631857 21.442187 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194059 3.196280 24.896670 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001235 6.215819 21.485841 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196576 7.800838 21.442854 ( 0.0000, 0.0000, 0.0000) 67 O 3.192720 3.102039 26.577327 ( 0.0000, 0.0000, 0.0000) 68 O 3.197477 0.009981 26.577453 ( 0.0000, 0.0000, 0.0000) 69 O 1.981549 1.553057 24.668912 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003576 7.842943 24.551047 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003965 4.587154 24.548921 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194352 6.214936 24.466846 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:45:49 -2.23 +inf -514.023046 2 1 +4.9172 iter: 2 08:46:52 -2.67 -2.83 -517.330164 3 1 +4.3322 iter: 3 08:47:55 -2.86 -1.79 -513.921925 3 1 +4.8153 iter: 4 08:48:58 -3.33 -3.07 -514.007362 2 1 +4.8838 iter: 5 08:50:00 -3.85 -2.88 -513.970980 2 1 +4.9571 iter: 6 08:51:02 -4.32 -3.37 -513.960809 3 1 +4.9676 iter: 7 08:52:05 -4.94 -3.18 -513.962923 2 1 +5.0008 iter: 8 08:53:07 -5.34 -3.19 -513.961063 2 1 +4.9956 iter: 9 08:54:09 -5.14 -3.29 -513.972287 2 1 +4.9775 iter: 10 08:55:11 -5.32 -3.36 -513.965152 2 1 +4.9821 iter: 11 08:56:14 -5.47 -3.73 -513.962463 2 1 +4.9827 iter: 12 08:57:16 -5.38 -3.76 -513.964935 2 1 +4.9851 iter: 13 08:58:18 -5.58 -4.01 -513.968314 2 1 +4.9848 iter: 14 08:59:21 -6.02 -3.74 -513.964568 2 1 +4.9819 iter: 15 09:00:23 -6.22 -4.13 -513.963606 2 1 +4.9923 iter: 16 09:01:26 -6.40 -3.86 -513.964881 2 1 +4.9876 iter: 17 09:02:28 -6.97 -4.31 -513.964983 2 1 +4.9869 iter: 18 09:03:30 -7.16 -4.39 -513.964719 2 1 +4.9872 iter: 19 09:04:32 -7.28 -4.44 -513.965526 2 1 +4.9885 iter: 20 09:05:35 -7.24 -4.41 -513.964540 2 1 +4.9881 iter: 21 09:06:37 -7.03 -4.42 -513.965207 2 1 +4.9895 iter: 22 09:07:39 -7.14 -4.79 -513.965156 2 1 +4.9895 iter: 23 09:08:41 -7.50 -4.90 -513.965017 2 1 +4.9907 Converged after 23 iterations. Dipole moment: (-54.302239, -52.488141, -0.268980) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.984821) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004050) 1 O ( 0.000000, 0.000000, 0.024451) 2 O ( 0.000000, 0.000000, -0.015658) 3 O ( 0.000000, 0.000000, -0.015654) 4 O ( 0.000000, 0.000000, -0.006672) 5 O ( 0.000000, 0.000000, 0.006024) 6 O ( 0.000000, 0.000000, -0.002036) 7 O ( 0.000000, 0.000000, -0.002043) 8 O ( 0.000000, 0.000000, 0.050465) 9 O ( 0.000000, 0.000000, -0.006014) 10 O ( 0.000000, 0.000000, -0.002357) 11 O ( 0.000000, 0.000000, -0.002300) 12 O ( 0.000000, 0.000000, 0.202058) 13 O ( 0.000000, 0.000000, 0.014393) 14 O ( 0.000000, 0.000000, -0.004039) 15 O ( 0.000000, 0.000000, 0.024465) 16 O ( 0.000000, 0.000000, -0.015957) 17 O ( 0.000000, 0.000000, -0.015955) 18 O ( 0.000000, 0.000000, -0.006442) 19 O ( 0.000000, 0.000000, 0.006002) 20 O ( 0.000000, 0.000000, -0.001627) 21 O ( 0.000000, 0.000000, -0.001632) 22 O ( 0.000000, 0.000000, 0.050239) 23 O ( 0.000000, 0.000000, -0.006089) 24 O ( 0.000000, 0.000000, -0.004074) 25 O ( 0.000000, 0.000000, -0.004104) 26 O ( 0.000000, 0.000000, 0.202090) 27 O ( 0.000000, 0.000000, 0.036021) 28 O ( 0.000000, 0.000000, 0.035972) 29 O ( 0.000000, 0.000000, -0.008025) 30 O ( 0.000000, 0.000000, 0.022138) 31 O ( 0.000000, 0.000000, -0.015967) 32 O ( 0.000000, 0.000000, -0.015965) 33 O ( 0.000000, 0.000000, -0.001475) 34 O ( 0.000000, 0.000000, 0.000146) 35 O ( 0.000000, 0.000000, -0.001619) 36 O ( 0.000000, 0.000000, -0.001622) 37 O ( 0.000000, 0.000000, 0.022465) 38 O ( 0.000000, 0.000000, 0.029642) 39 O ( 0.000000, 0.000000, -0.004124) 40 O ( 0.000000, 0.000000, -0.004161) 41 O ( 0.000000, 0.000000, 0.036042) 42 O ( 0.000000, 0.000000, 0.035871) 43 O ( 0.000000, 0.000000, 0.143719) 44 O ( 0.000000, 0.000000, 0.143669) 45 O ( 0.000000, 0.000000, 0.141033) 46 Ru ( 0.000000, 0.000000, -0.238056) 47 Ru ( 0.000000, 0.000000, 0.604986) 48 Ru ( 0.000000, 0.000000, -0.088994) 49 Ru ( 0.000000, 0.000000, 0.108329) 50 Ru ( 0.000000, 0.000000, -0.283710) 51 Ru ( 0.000000, 0.000000, 0.109062) 52 Ru ( 0.000000, 0.000000, -0.003949) 53 Ru ( 0.000000, 0.000000, 0.888899) 54 Ru ( 0.000000, 0.000000, -0.237840) 55 Ru ( 0.000000, 0.000000, 0.585505) 56 Ru ( 0.000000, 0.000000, -0.089137) 57 Ru ( 0.000000, 0.000000, 0.064080) 58 Ru ( 0.000000, 0.000000, -0.283012) 59 Ru ( 0.000000, 0.000000, -0.074483) 60 Ru ( 0.000000, 0.000000, -0.003298) 61 Ru ( 0.000000, 0.000000, -0.251905) 62 Ru ( 0.000000, 0.000000, 0.585640) 63 Ru ( 0.000000, 0.000000, -0.070242) 64 Ru ( 0.000000, 0.000000, 0.064043) 65 Ru ( 0.000000, 0.000000, -0.025024) 66 Ru ( 0.000000, 0.000000, -0.076259) 67 O ( 0.000000, 0.000000, -0.020283) 68 O ( 0.000000, 0.000000, -0.020836) 69 O ( 0.000000, 0.000000, 0.014319) 70 Ni ( 0.000000, 0.000000, 0.767385) 71 Ni ( 0.000000, 0.000000, 0.762929) 72 Ni ( 0.000000, 0.000000, 0.645518) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.256111 Potential: -539.687104 External: +0.000000 XC: -384.634036 Entropy (-ST): -1.587156 Local: +23.893590 -------------------------- Free energy: -514.758595 Extrapolated: -513.965017 Dipole-layer corrected work functions: 5.650312, 6.466373 eV Spin contamination: 2.214543 electrons Fermi level: -6.05834 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.25378 0.29197 -5.99879 0.11845 0 338 -6.20453 0.27061 -5.95725 0.08893 0 339 -6.14153 0.23225 -5.94492 0.08113 0 340 -6.08528 0.18898 -5.92941 0.07199 1 337 -6.28752 0.30273 -6.00581 0.12387 1 338 -6.20469 0.27069 -5.93137 0.07310 1 339 -6.16718 0.24936 -5.92065 0.06717 1 340 -6.10956 0.20844 -5.86537 0.04226 No gap Forces in eV/Ang: 0 O -0.00011 0.00068 -0.34743 1 O 0.00016 -0.00776 0.43497 2 O -0.46679 -0.00011 -0.67134 3 O 0.46680 -0.00008 -0.67126 4 O 0.00008 0.05427 -0.01230 5 O -0.00156 0.10026 0.26549 6 O -0.00547 -0.00092 -0.05446 7 O 0.00516 -0.00120 -0.05570 8 O 0.00200 -0.01057 -0.02630 9 O -0.00179 -0.00895 0.01787 10 O -0.02304 0.01308 -0.11581 11 O 0.01721 0.01125 -0.11854 12 O 0.00309 0.06825 -0.04809 13 O -0.00532 -0.00024 0.02831 14 O -0.00008 -0.00227 -0.34740 15 O 0.00031 0.00929 0.43445 16 O -0.46210 -0.00518 -0.67059 17 O 0.46218 -0.00515 -0.67049 18 O 0.00051 -0.05288 -0.01046 19 O -0.00198 -0.11387 0.26439 20 O -0.04537 0.00189 -0.05226 21 O 0.04484 0.00140 -0.05463 22 O -0.00126 0.00315 -0.02000 23 O 0.00168 0.00381 0.01588 24 O 0.00762 -0.01343 0.04015 25 O -0.00365 -0.01268 0.03286 26 O 0.00319 -0.07284 -0.05033 27 O -0.00835 -0.09549 -0.06041 28 O 0.01048 -0.09510 -0.05001 29 O -0.00011 -0.00084 -0.38376 30 O 0.00073 -0.00039 0.41638 31 O -0.46215 0.00519 -0.67069 32 O 0.46220 0.00514 -0.67060 33 O 0.00110 -0.00035 -0.06855 34 O -0.00303 -0.00514 0.75995 35 O -0.04443 -0.00392 -0.05407 36 O 0.04402 -0.00317 -0.05606 37 O -0.00104 0.00136 -0.12343 38 O 0.00712 -0.00310 -0.12161 39 O 0.00416 0.00603 0.03900 40 O -0.00361 0.00465 0.03225 41 O -0.01285 0.10918 -0.05513 42 O 0.00332 0.11012 -0.05079 43 O 0.00007 0.00486 1.50408 44 O 0.00006 -0.00463 1.50393 45 O 0.00005 0.00044 1.52032 46 Ru 0.00001 -0.00442 1.65708 47 Ru -0.00019 0.00043 -2.46177 48 Ru -0.00056 0.00926 0.29046 49 Ru 0.00038 -0.00018 -0.43057 50 Ru 0.00105 -0.00171 -0.06386 51 Ru 0.00176 -0.00024 0.05160 52 Ru 0.00142 0.12904 0.15468 53 Ru 0.00313 0.00163 -0.14132 54 Ru -0.00000 0.00436 1.65691 55 Ru -0.00042 0.00713 -2.44917 56 Ru -0.00096 -0.01716 0.28997 57 Ru 0.00116 0.16869 -0.27581 58 Ru 0.00172 0.00033 -0.06336 59 Ru 0.00208 -0.00492 -0.05655 60 Ru 0.00270 -0.12342 0.14959 61 Ru -0.00002 -0.00007 1.65852 62 Ru -0.00032 -0.00779 -2.44960 63 Ru -0.00256 0.00098 0.39941 64 Ru 0.00086 -0.16518 -0.27394 65 Ru 0.00117 -0.00269 0.06466 66 Ru 0.00101 0.00196 -0.05754 67 O 0.01100 -0.14315 0.11480 68 O -0.00119 0.14121 0.09901 69 O 0.00939 0.00201 0.01729 70 Ni 0.00135 -0.07999 0.06182 71 Ni 0.00154 0.09327 0.06548 72 Ni -0.00521 -0.00255 0.30145 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197167 -0.007355 20.163709 ( 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 -0.002860 0.110097 23.292432 ( 0.0000, 0.0000, 0.0000) 9 O 3.196187 -0.004321 22.735849 ( 0.0000, 0.0000, 0.0000) 10 O 1.262989 1.551357 21.379498 ( 0.0000, 0.0000, 0.0000) 11 O 5.130329 1.551629 21.379131 ( 0.0000, 0.0000, 0.0000) 12 O -0.006287 0.042388 25.768026 ( 0.0000, 0.0000, 0.0000) 13 O 4.407912 1.554162 24.667770 ( 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 3.196943 3.113130 20.163790 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002485 2.992523 23.291205 ( 0.0000, 0.0000, 0.0000) 23 O 3.195731 3.110714 22.732778 ( 0.0000, 0.0000, 0.0000) 24 O 1.236866 4.657842 21.423498 ( 0.0000, 0.0000, 0.0000) 25 O 5.156185 4.657860 21.423970 ( 0.0000, 0.0000, 0.0000) 26 O -0.006531 3.064447 25.767415 ( 0.0000, 0.0000, 0.0000) 27 O 4.428992 4.710150 24.700910 ( 0.0000, 0.0000, 0.0000) 28 O 1.958771 4.709562 24.700184 ( 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 3.196339 6.216593 20.167032 ( 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 -0.002398 6.215766 23.432493 ( 0.0000, 0.0000, 0.0000) 38 O 3.196462 6.216449 22.549375 ( 0.0000, 0.0000, 0.0000) 39 O 1.237149 7.773192 21.423876 ( 0.0000, 0.0000, 0.0000) 40 O 5.156199 7.773123 21.423899 ( 0.0000, 0.0000, 0.0000) 41 O 4.429326 7.719756 24.704199 ( 0.0000, 0.0000, 0.0000) 42 O 1.959652 7.720975 24.704686 ( 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 -0.001100 0.003073 21.415631 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196643 1.552566 21.465940 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194769 -0.088271 24.901751 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003564 1.552985 24.709081 ( 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 -0.001168 3.101483 21.414954 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196343 4.631257 21.439735 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194130 3.192529 24.901633 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001190 6.215753 21.489166 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196602 7.801353 21.440352 ( 0.0000, 0.0000, 0.0000) 67 O 3.192825 3.096651 26.581700 ( 0.0000, 0.0000, 0.0000) 68 O 3.197411 0.015262 26.581532 ( 0.0000, 0.0000, 0.0000) 69 O 1.982088 1.553146 24.669734 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003548 7.842427 24.552441 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003941 4.588040 24.550386 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194211 6.214875 24.464698 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:10:58 -2.82 +inf -514.122184 3 1 +4.7800 iter: 2 09:12:00 -2.48 -2.58 -526.436976 3 1 +3.4896 iter: 3 09:13:03 -2.54 -1.54 -513.922313 3 1 +4.6270 iter: 4 09:14:06 -3.06 -2.71 -513.973549 3 1 +4.8129 iter: 5 09:15:08 -3.57 -3.18 -513.981327 3 1 +4.9204 iter: 6 09:16:11 -4.08 -3.37 -513.968874 3 1 +4.9561 iter: 7 09:17:13 -4.66 -3.31 -513.970506 2 1 +4.9778 iter: 8 09:18:15 -4.95 -3.41 -513.971979 2 1 +4.9778 iter: 9 09:19:18 -5.36 -3.72 -513.973988 2 1 +4.9781 iter: 10 09:20:20 -5.64 -3.90 -513.973812 2 1 +4.9784 iter: 11 09:21:23 -5.89 -4.04 -513.974603 2 1 +4.9740 iter: 12 09:22:25 -6.11 -3.95 -513.975078 2 1 +4.9780 iter: 13 09:23:28 -6.13 -4.05 -513.972810 2 1 +4.9783 iter: 14 09:24:30 -6.71 -4.22 -513.973539 2 1 +4.9776 iter: 15 09:25:33 -6.97 -4.46 -513.973981 2 1 +4.9786 iter: 16 09:26:36 -7.34 -4.51 -513.973331 2 1 +4.9792 iter: 17 09:27:38 -7.59 -4.41 -513.974004 2 1 +4.9783 Converged after 17 iterations. Dipole moment: (-54.325784, -53.364171, -0.268666) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.975279) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004031) 1 O ( 0.000000, 0.000000, 0.024487) 2 O ( 0.000000, 0.000000, -0.015594) 3 O ( 0.000000, 0.000000, -0.015590) 4 O ( 0.000000, 0.000000, -0.007074) 5 O ( 0.000000, 0.000000, 0.005827) 6 O ( 0.000000, 0.000000, -0.002011) 7 O ( 0.000000, 0.000000, -0.002018) 8 O ( 0.000000, 0.000000, 0.051159) 9 O ( 0.000000, 0.000000, -0.006253) 10 O ( 0.000000, 0.000000, -0.002523) 11 O ( 0.000000, 0.000000, -0.002458) 12 O ( 0.000000, 0.000000, 0.199876) 13 O ( 0.000000, 0.000000, 0.013571) 14 O ( 0.000000, 0.000000, -0.004023) 15 O ( 0.000000, 0.000000, 0.024499) 16 O ( 0.000000, 0.000000, -0.015889) 17 O ( 0.000000, 0.000000, -0.015888) 18 O ( 0.000000, 0.000000, -0.006843) 19 O ( 0.000000, 0.000000, 0.005803) 20 O ( 0.000000, 0.000000, -0.001620) 21 O ( 0.000000, 0.000000, -0.001624) 22 O ( 0.000000, 0.000000, 0.051049) 23 O ( 0.000000, 0.000000, -0.006321) 24 O ( 0.000000, 0.000000, -0.004133) 25 O ( 0.000000, 0.000000, -0.004158) 26 O ( 0.000000, 0.000000, 0.200052) 27 O ( 0.000000, 0.000000, 0.036420) 28 O ( 0.000000, 0.000000, 0.036378) 29 O ( 0.000000, 0.000000, -0.008000) 30 O ( 0.000000, 0.000000, 0.022175) 31 O ( 0.000000, 0.000000, -0.015898) 32 O ( 0.000000, 0.000000, -0.015896) 33 O ( 0.000000, 0.000000, -0.001700) 34 O ( 0.000000, 0.000000, 0.000084) 35 O ( 0.000000, 0.000000, -0.001613) 36 O ( 0.000000, 0.000000, -0.001615) 37 O ( 0.000000, 0.000000, 0.022739) 38 O ( 0.000000, 0.000000, 0.030560) 39 O ( 0.000000, 0.000000, -0.004185) 40 O ( 0.000000, 0.000000, -0.004216) 41 O ( 0.000000, 0.000000, 0.036395) 42 O ( 0.000000, 0.000000, 0.036256) 43 O ( 0.000000, 0.000000, 0.143092) 44 O ( 0.000000, 0.000000, 0.143046) 45 O ( 0.000000, 0.000000, 0.140510) 46 Ru ( 0.000000, 0.000000, -0.237689) 47 Ru ( 0.000000, 0.000000, 0.603508) 48 Ru ( 0.000000, 0.000000, -0.088757) 49 Ru ( 0.000000, 0.000000, 0.108465) 50 Ru ( 0.000000, 0.000000, -0.283282) 51 Ru ( 0.000000, 0.000000, 0.106088) 52 Ru ( 0.000000, 0.000000, -0.003997) 53 Ru ( 0.000000, 0.000000, 0.877586) 54 Ru ( 0.000000, 0.000000, -0.237507) 55 Ru ( 0.000000, 0.000000, 0.584674) 56 Ru ( 0.000000, 0.000000, -0.088906) 57 Ru ( 0.000000, 0.000000, 0.064181) 58 Ru ( 0.000000, 0.000000, -0.282598) 59 Ru ( 0.000000, 0.000000, -0.079633) 60 Ru ( 0.000000, 0.000000, -0.003481) 61 Ru ( 0.000000, 0.000000, -0.251787) 62 Ru ( 0.000000, 0.000000, 0.584785) 63 Ru ( 0.000000, 0.000000, -0.070026) 64 Ru ( 0.000000, 0.000000, 0.064141) 65 Ru ( 0.000000, 0.000000, -0.022803) 66 Ru ( 0.000000, 0.000000, -0.081354) 67 O ( 0.000000, 0.000000, -0.020174) 68 O ( 0.000000, 0.000000, -0.020613) 69 O ( 0.000000, 0.000000, 0.013490) 70 Ni ( 0.000000, 0.000000, 0.764659) 71 Ni ( 0.000000, 0.000000, 0.761128) 72 Ni ( 0.000000, 0.000000, 0.670774) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.345568 Potential: -539.786246 External: +0.000000 XC: -384.629738 Entropy (-ST): -1.586179 Local: +23.889502 -------------------------- Free energy: -514.767093 Extrapolated: -513.974004 Dipole-layer corrected work functions: 5.648672, 6.463782 eV Spin contamination: 2.223912 electrons Fermi level: -6.05623 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.25009 0.29140 -5.99771 0.11925 0 338 -6.20205 0.27042 -5.95453 0.08854 0 339 -6.13930 0.23217 -5.94277 0.08111 0 340 -6.08329 0.18908 -5.92827 0.07254 1 337 -6.28697 0.30316 -6.00557 0.12533 1 338 -6.20275 0.27078 -5.93002 0.07354 1 339 -6.16433 0.24890 -5.91921 0.06753 1 340 -6.10542 0.20685 -5.86223 0.04188 No gap Forces in eV/Ang: 0 O -0.00010 0.00189 -0.34354 1 O 0.00017 -0.00886 0.43319 2 O -0.46687 -0.00011 -0.66982 3 O 0.46688 -0.00008 -0.66973 4 O -0.00014 0.03548 -0.01379 5 O -0.00146 0.09015 0.24033 6 O -0.00454 -0.00091 -0.05703 7 O 0.00422 -0.00117 -0.05824 8 O 0.00045 -0.02601 -0.04806 9 O -0.00116 0.00663 -0.00962 10 O -0.01158 0.01460 -0.08098 11 O 0.00693 0.01164 -0.08434 12 O 0.00107 0.05078 -0.04850 13 O 0.00377 -0.00050 0.01549 14 O -0.00007 -0.00343 -0.34359 15 O 0.00030 0.01036 0.43269 16 O -0.46212 -0.00535 -0.66884 17 O 0.46219 -0.00532 -0.66875 18 O 0.00055 -0.03226 -0.01260 19 O -0.00180 -0.10277 0.23827 20 O -0.04492 -0.00073 -0.05037 21 O 0.04438 -0.00127 -0.05271 22 O -0.00017 0.01680 -0.04587 23 O 0.00053 -0.01063 -0.01076 24 O 0.00037 -0.01510 0.02411 25 O 0.00385 -0.01520 0.01572 26 O 0.00162 -0.05417 -0.05152 27 O -0.02089 -0.08191 -0.05280 28 O 0.02115 -0.08383 -0.04480 29 O -0.00013 -0.00084 -0.38324 30 O 0.00076 -0.00038 0.41235 31 O -0.46216 0.00536 -0.66894 32 O 0.46222 0.00531 -0.66886 33 O 0.00352 0.00033 -0.04120 34 O -0.00261 -0.00574 0.78033 35 O -0.04408 -0.00131 -0.05213 36 O 0.04364 -0.00053 -0.05413 37 O -0.00036 0.00161 -0.04371 38 O 0.00422 -0.00335 -0.07591 39 O -0.00109 0.00850 0.02395 40 O 0.00281 0.00815 0.01668 41 O -0.02516 0.09660 -0.05098 42 O 0.01897 0.09454 -0.04595 43 O 0.00007 0.00548 1.50914 44 O 0.00007 -0.00522 1.50898 45 O 0.00005 0.00041 1.52516 46 Ru 0.00002 -0.00457 1.66034 47 Ru -0.00017 0.00040 -2.45776 48 Ru -0.00056 0.01554 0.28784 49 Ru 0.00038 -0.00021 -0.44160 50 Ru 0.00022 -0.02160 -0.01193 51 Ru -0.00015 -0.00202 0.05763 52 Ru 0.00080 0.03240 0.10583 53 Ru 0.00285 0.00034 -0.11571 54 Ru -0.00000 0.00450 1.66022 55 Ru -0.00043 0.00761 -2.44465 56 Ru -0.00098 -0.02336 0.28746 57 Ru 0.00113 0.17666 -0.27247 58 Ru 0.00101 0.02430 -0.01001 59 Ru 0.00212 -0.00707 -0.00783 60 Ru 0.00352 -0.02495 0.11026 61 Ru -0.00002 -0.00007 1.66257 62 Ru -0.00034 -0.00824 -2.44505 63 Ru -0.00270 0.00092 0.37731 64 Ru 0.00085 -0.17326 -0.27075 65 Ru 0.00132 -0.00332 -0.00824 66 Ru 0.00078 0.00542 -0.00790 67 O 0.02115 -0.12690 0.09676 68 O -0.00048 0.13214 0.09540 69 O -0.00150 0.00171 0.00337 70 Ni 0.00053 -0.05594 0.05013 71 Ni 0.00201 0.06562 0.05369 72 Ni -0.00301 0.00240 0.30632 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197161 -0.004294 20.163060 ( 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 -0.002842 0.110695 23.289727 ( 0.0000, 0.0000, 0.0000) 9 O 3.196089 -0.004779 22.736986 ( 0.0000, 0.0000, 0.0000) 10 O 1.262367 1.552183 21.371619 ( 0.0000, 0.0000, 0.0000) 11 O 5.130761 1.552347 21.371126 ( 0.0000, 0.0000, 0.0000) 12 O -0.005974 0.046187 25.763738 ( 0.0000, 0.0000, 0.0000) 13 O 4.407541 1.554144 24.669664 ( 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 3.196981 3.110218 20.163214 ( 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 -0.002494 2.991546 23.288668 ( 0.0000, 0.0000, 0.0000) 23 O 3.195887 3.110883 22.733890 ( 0.0000, 0.0000, 0.0000) 24 O 1.237167 4.657039 21.426152 ( 0.0000, 0.0000, 0.0000) 25 O 5.156140 4.657135 21.426134 ( 0.0000, 0.0000, 0.0000) 26 O -0.006232 3.060375 25.763067 ( 0.0000, 0.0000, 0.0000) 27 O 4.428334 4.703987 24.699299 ( 0.0000, 0.0000, 0.0000) 28 O 1.959653 4.703404 24.699168 ( 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 3.196422 6.216565 20.162656 ( 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 -0.002437 6.215946 23.427039 ( 0.0000, 0.0000, 0.0000) 38 O 3.196910 6.216253 22.544030 ( 0.0000, 0.0000, 0.0000) 39 O 1.237296 7.773478 21.426452 ( 0.0000, 0.0000, 0.0000) 40 O 5.156124 7.773313 21.426007 ( 0.0000, 0.0000, 0.0000) 41 O 4.428501 7.727068 24.702341 ( 0.0000, 0.0000, 0.0000) 42 O 1.960103 7.728101 24.703169 ( 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 -0.001068 0.002682 21.411655 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196688 1.552518 21.469913 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194830 -0.081424 24.911177 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003386 1.553046 24.699087 ( 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 -0.001085 3.101887 21.411089 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196491 4.630300 21.436037 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194327 3.186065 24.911351 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001083 6.215550 21.492956 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196663 7.802153 21.436592 ( 0.0000, 0.0000, 0.0000) 67 O 3.193555 3.085537 26.590622 ( 0.0000, 0.0000, 0.0000) 68 O 3.197322 0.026404 26.590236 ( 0.0000, 0.0000, 0.0000) 69 O 1.982840 1.553316 24.670898 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003494 7.838767 24.556291 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003842 4.592518 24.554461 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193904 6.214874 24.476263 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:29:55 -2.22 +inf -514.281857 3 1 +4.8703 iter: 2 09:30:57 -1.85 -2.32 -552.933971 4 1 +4.3661 iter: 3 09:32:00 -1.96 -1.36 -514.153447 4 1 +3.4416 iter: 4 09:33:03 -2.61 -2.32 -514.027595 3 1 +4.4291 iter: 5 09:34:10 -3.03 -2.74 -514.014692 3 1 +4.6983 iter: 6 09:35:13 -3.35 -2.90 -513.983206 2 1 +4.8764 iter: 7 09:36:15 -3.83 -3.31 -513.985010 2 1 +4.9194 iter: 8 09:37:18 -4.37 -3.40 -514.003764 2 1 +4.9269 iter: 9 09:38:21 -4.79 -3.20 -513.987362 2 1 +4.9213 iter: 10 09:39:23 -5.23 -3.55 -513.989861 2 1 +4.9379 iter: 11 09:40:26 -5.21 -3.59 -513.986857 2 1 +4.9393 iter: 12 09:41:29 -5.23 -3.79 -513.986918 2 1 +4.9480 iter: 13 09:42:32 -5.46 -3.80 -513.985369 2 1 +4.9386 iter: 14 09:43:35 -5.69 -3.87 -513.993965 2 1 +4.9371 iter: 15 09:44:37 -5.61 -3.55 -513.985106 2 1 +4.9433 iter: 16 09:45:40 -6.21 -3.74 -513.986315 2 1 +4.9446 iter: 17 09:46:43 -6.59 -3.97 -513.986838 2 1 +4.9446 iter: 18 09:47:46 -6.71 -4.08 -513.987897 2 1 +4.9445 iter: 19 09:48:49 -6.71 -4.35 -513.987410 2 1 +4.9404 iter: 20 09:49:52 -6.69 -4.31 -513.987843 2 1 +4.9440 iter: 21 09:50:55 -6.84 -4.53 -513.988624 2 1 +4.9432 iter: 22 09:51:58 -7.40 -4.54 -513.988185 2 1 +4.9429 Converged after 22 iterations. Dipole moment: (-54.373576, -55.075257, -0.263810) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.939970) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004056) 1 O ( 0.000000, 0.000000, 0.024507) 2 O ( 0.000000, 0.000000, -0.015511) 3 O ( 0.000000, 0.000000, -0.015507) 4 O ( 0.000000, 0.000000, -0.007520) 5 O ( 0.000000, 0.000000, 0.005791) 6 O ( 0.000000, 0.000000, -0.001966) 7 O ( 0.000000, 0.000000, -0.001972) 8 O ( 0.000000, 0.000000, 0.051264) 9 O ( 0.000000, 0.000000, -0.006355) 10 O ( 0.000000, 0.000000, -0.002831) 11 O ( 0.000000, 0.000000, -0.002746) 12 O ( 0.000000, 0.000000, 0.196787) 13 O ( 0.000000, 0.000000, 0.011904) 14 O ( 0.000000, 0.000000, -0.004058) 15 O ( 0.000000, 0.000000, 0.024511) 16 O ( 0.000000, 0.000000, -0.015804) 17 O ( 0.000000, 0.000000, -0.015803) 18 O ( 0.000000, 0.000000, -0.007293) 19 O ( 0.000000, 0.000000, 0.005766) 20 O ( 0.000000, 0.000000, -0.001595) 21 O ( 0.000000, 0.000000, -0.001598) 22 O ( 0.000000, 0.000000, 0.051340) 23 O ( 0.000000, 0.000000, -0.006436) 24 O ( 0.000000, 0.000000, -0.004160) 25 O ( 0.000000, 0.000000, -0.004179) 26 O ( 0.000000, 0.000000, 0.197340) 27 O ( 0.000000, 0.000000, 0.036313) 28 O ( 0.000000, 0.000000, 0.036303) 29 O ( 0.000000, 0.000000, -0.008052) 30 O ( 0.000000, 0.000000, 0.022237) 31 O ( 0.000000, 0.000000, -0.015812) 32 O ( 0.000000, 0.000000, -0.015811) 33 O ( 0.000000, 0.000000, -0.001922) 34 O ( 0.000000, 0.000000, 0.000051) 35 O ( 0.000000, 0.000000, -0.001590) 36 O ( 0.000000, 0.000000, -0.001591) 37 O ( 0.000000, 0.000000, 0.021899) 38 O ( 0.000000, 0.000000, 0.032081) 39 O ( 0.000000, 0.000000, -0.004213) 40 O ( 0.000000, 0.000000, -0.004240) 41 O ( 0.000000, 0.000000, 0.036212) 42 O ( 0.000000, 0.000000, 0.036165) 43 O ( 0.000000, 0.000000, 0.142837) 44 O ( 0.000000, 0.000000, 0.142793) 45 O ( 0.000000, 0.000000, 0.140481) 46 Ru ( 0.000000, 0.000000, -0.235636) 47 Ru ( 0.000000, 0.000000, 0.600172) 48 Ru ( 0.000000, 0.000000, -0.087686) 49 Ru ( 0.000000, 0.000000, 0.108025) 50 Ru ( 0.000000, 0.000000, -0.281694) 51 Ru ( 0.000000, 0.000000, 0.100568) 52 Ru ( 0.000000, 0.000000, -0.005392) 53 Ru ( 0.000000, 0.000000, 0.857517) 54 Ru ( 0.000000, 0.000000, -0.235498) 55 Ru ( 0.000000, 0.000000, 0.582872) 56 Ru ( 0.000000, 0.000000, -0.087872) 57 Ru ( 0.000000, 0.000000, 0.064162) 58 Ru ( 0.000000, 0.000000, -0.280972) 59 Ru ( 0.000000, 0.000000, -0.084693) 60 Ru ( 0.000000, 0.000000, -0.005084) 61 Ru ( 0.000000, 0.000000, -0.250117) 62 Ru ( 0.000000, 0.000000, 0.583002) 63 Ru ( 0.000000, 0.000000, -0.068702) 64 Ru ( 0.000000, 0.000000, 0.064107) 65 Ru ( 0.000000, 0.000000, -0.025328) 66 Ru ( 0.000000, 0.000000, -0.086163) 67 O ( 0.000000, 0.000000, -0.021366) 68 O ( 0.000000, 0.000000, -0.021644) 69 O ( 0.000000, 0.000000, 0.011811) 70 Ni ( 0.000000, 0.000000, 0.758839) 71 Ni ( 0.000000, 0.000000, 0.756414) 72 Ni ( 0.000000, 0.000000, 0.703535) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.360366 Potential: -539.854123 External: +0.000000 XC: -384.594098 Entropy (-ST): -1.587032 Local: +23.893187 -------------------------- Free energy: -514.781701 Extrapolated: -513.988185 Dipole-layer corrected work functions: 5.650194, 6.450570 eV Spin contamination: 2.230552 electrons Fermi level: -6.05038 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.24049 0.29000 -5.99642 0.12276 0 338 -6.19786 0.27126 -5.94736 0.08768 0 339 -6.13309 0.23191 -5.93690 0.08109 0 340 -6.07715 0.18884 -5.92191 0.07225 1 337 -6.28090 0.30310 -6.00853 0.13229 1 338 -6.19730 0.27098 -5.92447 0.07371 1 339 -6.15974 0.24968 -5.91431 0.06804 1 340 -6.09377 0.20227 -5.85539 0.04152 No gap Forces in eV/Ang: 0 O -0.00009 0.00462 -0.34564 1 O 0.00017 -0.01140 0.43341 2 O -0.46613 -0.00011 -0.67290 3 O 0.46612 -0.00009 -0.67280 4 O -0.00026 0.00403 -0.01296 5 O -0.00117 0.08518 0.21263 6 O -0.00295 -0.00078 -0.06021 7 O 0.00266 -0.00098 -0.06143 8 O -0.00122 -0.00420 -0.07043 9 O 0.00007 0.02673 -0.05223 10 O -0.00075 0.00756 -0.04730 11 O -0.00079 0.00546 -0.04922 12 O 0.00043 0.00628 -0.05577 13 O 0.00211 -0.00067 0.00177 14 O -0.00007 -0.00602 -0.34588 15 O 0.00029 0.01290 0.43287 16 O -0.46115 -0.00545 -0.67178 17 O 0.46124 -0.00543 -0.67170 18 O 0.00071 0.00436 -0.01035 19 O -0.00143 -0.09590 0.20867 20 O -0.04363 -0.00341 -0.05116 21 O 0.04318 -0.00394 -0.05340 22 O 0.00090 -0.00117 -0.07367 23 O 0.00027 -0.02792 -0.05307 24 O -0.00020 -0.01059 0.00272 25 O 0.00195 -0.01041 -0.00674 26 O 0.00080 -0.00663 -0.05607 27 O -0.01875 -0.04186 -0.00910 28 O 0.02039 -0.04563 -0.01030 29 O -0.00014 -0.00086 -0.38224 30 O 0.00075 -0.00037 0.40722 31 O -0.46120 0.00545 -0.67188 32 O 0.46127 0.00541 -0.67181 33 O 0.00694 0.00067 0.01440 34 O -0.00195 -0.00662 0.78407 35 O -0.04297 0.00132 -0.05275 36 O 0.04258 0.00203 -0.05471 37 O 0.00364 0.00188 0.07932 38 O -0.00344 -0.00343 0.01025 39 O 0.00010 0.00626 0.00238 40 O 0.00195 0.00637 -0.00577 41 O -0.02316 0.04123 -0.01752 42 O 0.02226 0.03922 -0.01237 43 O 0.00007 0.00622 1.50530 44 O 0.00007 -0.00595 1.50511 45 O 0.00006 0.00036 1.52041 46 Ru 0.00002 -0.00471 1.65529 47 Ru -0.00015 0.00037 -2.46307 48 Ru -0.00048 0.03324 0.28416 49 Ru 0.00034 -0.00008 -0.44692 50 Ru -0.00087 -0.01802 0.01933 51 Ru -0.00230 0.00161 0.00501 52 Ru 0.00121 -0.06153 0.03596 53 Ru 0.00183 -0.00269 -0.06831 54 Ru 0.00001 0.00463 1.65529 55 Ru -0.00044 0.00844 -2.44948 56 Ru -0.00088 -0.04094 0.28422 57 Ru 0.00085 0.19670 -0.28315 58 Ru -0.00055 0.02212 0.02114 59 Ru 0.00312 -0.00063 0.08010 60 Ru 0.00545 0.07152 0.03207 61 Ru -0.00000 -0.00006 1.65757 62 Ru -0.00037 -0.00903 -2.44991 63 Ru -0.00253 0.00100 0.34231 64 Ru 0.00067 -0.19364 -0.28126 65 Ru -0.00010 0.00067 -0.05811 66 Ru 0.00156 -0.00286 0.08059 67 O 0.00929 -0.15271 0.12868 68 O -0.00151 0.14430 0.11993 69 O -0.00187 0.00235 -0.00885 70 Ni -0.00054 0.03386 0.00892 71 Ni 0.00203 -0.03000 0.01162 72 Ni 0.00100 0.00942 0.11913 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ONi O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197147 -0.001222 20.162283 ( 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 -0.002887 0.112965 23.285017 ( 0.0000, 0.0000, 0.0000) 9 O 3.195995 -0.004983 22.737615 ( 0.0000, 0.0000, 0.0000) 10 O 1.262165 1.553109 21.361806 ( 0.0000, 0.0000, 0.0000) 11 O 5.130768 1.553142 21.361167 ( 0.0000, 0.0000, 0.0000) 12 O -0.005600 0.049722 25.757416 ( 0.0000, 0.0000, 0.0000) 13 O 4.407002 1.554126 24.671877 ( 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 3.197035 3.107474 20.162550 ( 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 -0.002505 2.988838 23.284046 ( 0.0000, 0.0000, 0.0000) 23 O 3.196090 3.110813 22.734519 ( 0.0000, 0.0000, 0.0000) 24 O 1.237406 4.656200 21.429264 ( 0.0000, 0.0000, 0.0000) 25 O 5.156187 4.656413 21.428601 ( 0.0000, 0.0000, 0.0000) 26 O -0.005870 3.056554 25.756741 ( 0.0000, 0.0000, 0.0000) 27 O 4.427643 4.697232 24.699693 ( 0.0000, 0.0000, 0.0000) 28 O 1.960647 4.696556 24.700128 ( 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 3.196628 6.216543 20.158283 ( 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 -0.002360 6.216202 23.424452 ( 0.0000, 0.0000, 0.0000) 38 O 3.197283 6.215988 22.538977 ( 0.0000, 0.0000, 0.0000) 39 O 1.237390 7.773685 21.429448 ( 0.0000, 0.0000, 0.0000) 40 O 5.156145 7.773398 21.428390 ( 0.0000, 0.0000, 0.0000) 41 O 4.427563 7.734940 24.702153 ( 0.0000, 0.0000, 0.0000) 42 O 1.960681 7.735744 24.703489 ( 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 -0.001061 0.002362 21.406821 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196679 1.552555 21.473798 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194919 -0.075034 24.922306 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003180 1.553050 24.686879 ( 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 -0.001022 3.102271 21.406409 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196711 4.628833 21.433053 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194648 3.180291 24.922676 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000977 6.215381 21.497184 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196761 7.803369 21.433540 ( 0.0000, 0.0000, 0.0000) 67 O 3.194378 3.069768 26.603414 ( 0.0000, 0.0000, 0.0000) 68 O 3.197159 0.041893 26.602507 ( 0.0000, 0.0000, 0.0000) 69 O 1.983819 1.553568 24.672174 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003452 7.837340 24.560098 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003708 4.594862 24.558527 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193636 6.215091 24.481167 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:54:15 -2.15 +inf -514.095955 3 1 +4.7901 iter: 2 09:55:18 -2.22 -2.52 -527.763635 3 1 +3.2884 iter: 3 09:56:21 -2.28 -1.58 -513.870840 3 1 +4.0658 iter: 4 09:57:24 -2.95 -2.86 -513.998043 3 1 +4.5236 iter: 5 09:58:27 -3.38 -2.89 -513.993014 3 1 +4.8315 iter: 6 09:59:30 -3.68 -3.08 -513.986498 3 1 +4.8728 iter: 7 10:00:33 -4.27 -3.24 -513.994330 2 1 +4.8929 iter: 8 10:01:36 -4.79 -3.45 -513.997085 2 1 +4.8839 iter: 9 10:02:39 -5.17 -3.41 -513.990454 2 1 +4.8854 iter: 10 10:03:42 -5.20 -3.61 -513.989862 2 1 +4.9003 iter: 11 10:04:46 -5.26 -3.59 -513.993115 2 1 +4.8916 iter: 12 10:05:49 -5.44 -3.71 -513.988550 2 1 +4.8965 iter: 13 10:06:52 -5.64 -3.58 -513.989720 2 1 +4.8939 iter: 14 10:07:55 -5.71 -3.85 -513.994736 2 1 +4.9030 iter: 15 10:08:58 -5.94 -3.86 -513.990888 2 1 +4.8933 iter: 16 10:10:01 -6.42 -4.09 -513.990082 2 1 +4.8935 iter: 17 10:11:04 -6.79 -3.92 -513.991245 2 1 +4.8917 iter: 18 10:12:07 -6.90 -4.21 -513.991977 2 1 +4.8926 iter: 19 10:13:09 -6.66 -4.34 -513.991336 2 1 +4.8900 iter: 20 10:14:12 -6.34 -4.40 -513.991657 2 1 +4.8911 iter: 21 10:15:15 -6.88 -4.57 -513.992432 2 1 +4.8906 iter: 22 10:16:18 -7.19 -4.50 -513.992190 2 1 +4.8907 iter: 23 10:17:21 -7.37 -4.71 -513.992147 2 1 +4.8901 iter: 24 10:18:23 -7.69 -4.81 -513.992135 2 1 +4.8899 Converged after 24 iterations. Dipole moment: (-54.430791, -57.039826, -0.262856) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.889204) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004040) 1 O ( 0.000000, 0.000000, 0.024517) 2 O ( 0.000000, 0.000000, -0.015474) 3 O ( 0.000000, 0.000000, -0.015470) 4 O ( 0.000000, 0.000000, -0.008111) 5 O ( 0.000000, 0.000000, 0.005584) 6 O ( 0.000000, 0.000000, -0.001909) 7 O ( 0.000000, 0.000000, -0.001913) 8 O ( 0.000000, 0.000000, 0.051502) 9 O ( 0.000000, 0.000000, -0.006356) 10 O ( 0.000000, 0.000000, -0.003148) 11 O ( 0.000000, 0.000000, -0.003049) 12 O ( 0.000000, 0.000000, 0.191059) 13 O ( 0.000000, 0.000000, 0.010141) 14 O ( 0.000000, 0.000000, -0.004053) 15 O ( 0.000000, 0.000000, 0.024510) 16 O ( 0.000000, 0.000000, -0.015742) 17 O ( 0.000000, 0.000000, -0.015741) 18 O ( 0.000000, 0.000000, -0.007899) 19 O ( 0.000000, 0.000000, 0.005564) 20 O ( 0.000000, 0.000000, -0.001558) 21 O ( 0.000000, 0.000000, -0.001558) 22 O ( 0.000000, 0.000000, 0.051716) 23 O ( 0.000000, 0.000000, -0.006448) 24 O ( 0.000000, 0.000000, -0.004256) 25 O ( 0.000000, 0.000000, -0.004267) 26 O ( 0.000000, 0.000000, 0.191989) 27 O ( 0.000000, 0.000000, 0.036731) 28 O ( 0.000000, 0.000000, 0.036756) 29 O ( 0.000000, 0.000000, -0.007990) 30 O ( 0.000000, 0.000000, 0.022294) 31 O ( 0.000000, 0.000000, -0.015747) 32 O ( 0.000000, 0.000000, -0.015747) 33 O ( 0.000000, 0.000000, -0.002175) 34 O ( 0.000000, 0.000000, 0.000029) 35 O ( 0.000000, 0.000000, -0.001554) 36 O ( 0.000000, 0.000000, -0.001554) 37 O ( 0.000000, 0.000000, 0.020994) 38 O ( 0.000000, 0.000000, 0.033562) 39 O ( 0.000000, 0.000000, -0.004307) 40 O ( 0.000000, 0.000000, -0.004328) 41 O ( 0.000000, 0.000000, 0.036547) 42 O ( 0.000000, 0.000000, 0.036604) 43 O ( 0.000000, 0.000000, 0.142843) 44 O ( 0.000000, 0.000000, 0.142800) 45 O ( 0.000000, 0.000000, 0.140791) 46 Ru ( 0.000000, 0.000000, -0.234877) 47 Ru ( 0.000000, 0.000000, 0.598834) 48 Ru ( 0.000000, 0.000000, -0.087075) 49 Ru ( 0.000000, 0.000000, 0.107105) 50 Ru ( 0.000000, 0.000000, -0.277185) 51 Ru ( 0.000000, 0.000000, 0.093445) 52 Ru ( 0.000000, 0.000000, -0.006922) 53 Ru ( 0.000000, 0.000000, 0.825234) 54 Ru ( 0.000000, 0.000000, -0.234791) 55 Ru ( 0.000000, 0.000000, 0.583706) 56 Ru ( 0.000000, 0.000000, -0.087302) 57 Ru ( 0.000000, 0.000000, 0.064399) 58 Ru ( 0.000000, 0.000000, -0.276257) 59 Ru ( 0.000000, 0.000000, -0.089955) 60 Ru ( 0.000000, 0.000000, -0.006937) 61 Ru ( 0.000000, 0.000000, -0.249494) 62 Ru ( 0.000000, 0.000000, 0.583901) 63 Ru ( 0.000000, 0.000000, -0.067952) 64 Ru ( 0.000000, 0.000000, 0.064342) 65 Ru ( 0.000000, 0.000000, -0.029596) 66 Ru ( 0.000000, 0.000000, -0.090932) 67 O ( 0.000000, 0.000000, -0.022682) 68 O ( 0.000000, 0.000000, -0.022704) 69 O ( 0.000000, 0.000000, 0.010050) 70 Ni ( 0.000000, 0.000000, 0.748971) 71 Ni ( 0.000000, 0.000000, 0.747459) 72 Ni ( 0.000000, 0.000000, 0.741601) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.140442 Potential: -539.739316 External: +0.000000 XC: -384.509269 Entropy (-ST): -1.588379 Local: +23.910197 -------------------------- Free energy: -514.786325 Extrapolated: -513.992135 Dipole-layer corrected work functions: 5.649578, 6.447061 eV Spin contamination: 2.239194 electrons Fermi level: -6.04832 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.23351 0.28812 -5.99970 0.12693 0 338 -6.19539 0.27105 -5.94476 0.08733 0 339 -6.13028 0.23139 -5.93515 0.08128 0 340 -6.07512 0.18887 -5.91915 0.07185 1 337 -6.27865 0.30305 -6.01640 0.14029 1 338 -6.19576 0.27124 -5.92302 0.07406 1 339 -6.15841 0.25015 -5.91333 0.06863 1 340 -6.08492 0.19683 -5.85241 0.04119 No gap Forces in eV/Ang: 0 O -0.00007 0.00731 -0.34465 1 O 0.00017 -0.01331 0.43233 2 O -0.46652 -0.00011 -0.67111 3 O 0.46651 -0.00010 -0.67101 4 O -0.00027 -0.04374 0.00098 5 O -0.00072 0.07210 0.16819 6 O -0.00110 -0.00061 -0.06706 7 O 0.00081 -0.00074 -0.06818 8 O -0.00394 0.01376 -0.08385 9 O 0.00149 0.04950 -0.08709 10 O 0.01005 -0.01401 0.01648 11 O -0.00367 -0.01373 0.01265 12 O 0.00155 -0.02689 -0.04357 13 O 0.01438 -0.00097 -0.02192 14 O -0.00005 -0.00859 -0.34510 15 O 0.00027 0.01480 0.43178 16 O -0.46154 -0.00557 -0.66999 17 O 0.46163 -0.00557 -0.66992 18 O 0.00069 0.04869 -0.00065 19 O -0.00098 -0.08040 0.16210 20 O -0.04304 -0.00683 -0.05182 21 O 0.04264 -0.00721 -0.05377 22 O 0.00102 -0.00674 -0.08551 23 O 0.00038 -0.04703 -0.08322 24 O -0.00859 -0.00312 -0.02595 25 O 0.00635 -0.00429 -0.03498 26 O 0.00231 0.02991 -0.04266 27 O -0.02589 -0.01580 0.03229 28 O 0.02258 -0.01425 0.02513 29 O -0.00013 -0.00083 -0.38225 30 O 0.00065 -0.00035 0.40103 31 O -0.46159 0.00556 -0.67010 32 O 0.46166 0.00555 -0.67003 33 O 0.00777 -0.00082 0.09209 34 O -0.00094 -0.00777 0.80121 35 O -0.04265 0.00479 -0.05314 36 O 0.04226 0.00528 -0.05487 37 O 0.00321 0.00005 0.19909 38 O -0.00658 0.00143 0.05580 39 O -0.00630 0.00480 -0.02783 40 O 0.00559 0.00576 -0.03592 41 O -0.02827 -0.00333 0.02683 42 O 0.02875 -0.00407 0.02210 43 O 0.00007 0.00696 1.50634 44 O 0.00007 -0.00668 1.50614 45 O 0.00006 0.00027 1.52040 46 Ru 0.00002 -0.00483 1.65925 47 Ru -0.00013 0.00029 -2.46325 48 Ru -0.00045 0.04755 0.28071 49 Ru 0.00037 0.00002 -0.46148 50 Ru -0.00136 -0.02146 0.05643 51 Ru -0.00340 0.00197 -0.03856 52 Ru 0.00229 -0.13169 0.06013 53 Ru 0.00164 -0.00246 0.00572 54 Ru 0.00001 0.00474 1.65936 55 Ru -0.00042 0.00946 -2.44935 56 Ru -0.00080 -0.05470 0.28103 57 Ru 0.00067 0.21436 -0.29059 58 Ru -0.00134 0.02747 0.05721 59 Ru 0.00231 0.01286 0.14130 60 Ru 0.00571 0.14252 0.06569 61 Ru 0.00001 -0.00005 1.66213 62 Ru -0.00037 -0.00995 -2.44983 63 Ru -0.00216 0.00100 0.31136 64 Ru 0.00057 -0.21169 -0.28873 65 Ru 0.00005 0.00222 -0.10952 66 Ru 0.00140 -0.01438 0.14176 67 O -0.00552 -0.03972 0.00746 68 O -0.00399 0.03904 0.02070 69 O -0.01869 0.00148 -0.02890 70 Ni -0.00124 0.08894 -0.02692 71 Ni 0.00211 -0.09157 -0.02362 72 Ni 0.00449 0.01297 0.03826 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197145 -0.001946 20.162390 ( 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 -0.002935 0.112862 23.284414 ( 0.0000, 0.0000, 0.0000) 9 O 3.196019 -0.004345 22.736506 ( 0.0000, 0.0000, 0.0000) 10 O 1.262281 1.552884 21.362653 ( 0.0000, 0.0000, 0.0000) 11 O 5.130727 1.552925 21.361969 ( 0.0000, 0.0000, 0.0000) 12 O -0.005610 0.049231 25.757250 ( 0.0000, 0.0000, 0.0000) 13 O 4.407167 1.554116 24.671476 ( 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 3.197042 3.108254 20.162637 ( 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 -0.002498 2.989049 23.283410 ( 0.0000, 0.0000, 0.0000) 23 O 3.196077 3.110221 22.733451 ( 0.0000, 0.0000, 0.0000) 24 O 1.237276 4.656222 21.428768 ( 0.0000, 0.0000, 0.0000) 25 O 5.156274 4.656411 21.428027 ( 0.0000, 0.0000, 0.0000) 26 O -0.005867 3.057100 25.756583 ( 0.0000, 0.0000, 0.0000) 27 O 4.427317 4.697484 24.699852 ( 0.0000, 0.0000, 0.0000) 28 O 1.960923 4.696823 24.700159 ( 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 3.196724 6.216536 20.159762 ( 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 -0.002318 6.216183 23.426803 ( 0.0000, 0.0000, 0.0000) 38 O 3.197162 6.216014 22.540470 ( 0.0000, 0.0000, 0.0000) 39 O 1.237299 7.773723 21.428936 ( 0.0000, 0.0000, 0.0000) 40 O 5.156225 7.773458 21.427813 ( 0.0000, 0.0000, 0.0000) 41 O 4.427203 7.734352 24.702295 ( 0.0000, 0.0000, 0.0000) 42 O 1.961064 7.735176 24.703545 ( 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 -0.001079 0.002171 21.407675 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196634 1.552584 21.472907 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194942 -0.076687 24.922356 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003170 1.553017 24.687743 ( 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 -0.001044 3.102538 21.407262 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196728 4.629024 21.434823 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194702 3.182060 24.922742 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000986 6.215422 21.495650 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196774 7.803170 21.435323 ( 0.0000, 0.0000, 0.0000) 67 O 3.194282 3.070176 26.602785 ( 0.0000, 0.0000, 0.0000) 68 O 3.197116 0.041456 26.602022 ( 0.0000, 0.0000, 0.0000) 69 O 1.983561 1.553572 24.671730 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003468 7.838368 24.559611 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003686 4.593748 24.558067 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193715 6.215250 24.481807 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:20:41 -3.74 +inf -513.991437 2 1 +4.8862 iter: 2 10:21:44 -3.48 -3.13 -514.893477 3 1 +4.0768 iter: 3 10:22:46 -3.44 -2.18 -513.979657 3 1 +4.6548 iter: 4 10:23:50 -4.08 -3.41 -513.988783 3 1 +4.8064 iter: 5 10:24:53 -4.41 -3.87 -513.991651 2 1 +4.8625 iter: 6 10:25:56 -4.81 -3.80 -513.993536 2 1 +4.8668 iter: 7 10:26:59 -5.46 -3.94 -513.994877 2 1 +4.8769 iter: 8 10:28:02 -5.86 -4.08 -513.993361 2 1 +4.8797 iter: 9 10:29:05 -6.23 -4.14 -513.993853 2 1 +4.8835 iter: 10 10:30:07 -6.50 -4.25 -513.994764 2 1 +4.8827 iter: 11 10:31:10 -6.64 -4.30 -513.993916 2 1 +4.8833 iter: 12 10:32:13 -6.62 -4.44 -513.993963 2 1 +4.8821 iter: 13 10:33:16 -6.94 -4.58 -513.994355 2 1 +4.8845 iter: 14 10:34:19 -7.35 -4.59 -513.994187 2 1 +4.8836 iter: 15 10:35:22 -7.82 -4.79 -513.994298 2 1 +4.8831 Converged after 15 iterations. Dipole moment: (-54.429469, -56.854631, -0.261497) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.881527) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004128) 1 O ( 0.000000, 0.000000, 0.024536) 2 O ( 0.000000, 0.000000, -0.015593) 3 O ( 0.000000, 0.000000, -0.015590) 4 O ( 0.000000, 0.000000, -0.008430) 5 O ( 0.000000, 0.000000, 0.005675) 6 O ( 0.000000, 0.000000, -0.001900) 7 O ( 0.000000, 0.000000, -0.001903) 8 O ( 0.000000, 0.000000, 0.050985) 9 O ( 0.000000, 0.000000, -0.006531) 10 O ( 0.000000, 0.000000, -0.003137) 11 O ( 0.000000, 0.000000, -0.003044) 12 O ( 0.000000, 0.000000, 0.190080) 13 O ( 0.000000, 0.000000, 0.010187) 14 O ( 0.000000, 0.000000, -0.004143) 15 O ( 0.000000, 0.000000, 0.024529) 16 O ( 0.000000, 0.000000, -0.015853) 17 O ( 0.000000, 0.000000, -0.015853) 18 O ( 0.000000, 0.000000, -0.008223) 19 O ( 0.000000, 0.000000, 0.005654) 20 O ( 0.000000, 0.000000, -0.001554) 21 O ( 0.000000, 0.000000, -0.001553) 22 O ( 0.000000, 0.000000, 0.051200) 23 O ( 0.000000, 0.000000, -0.006622) 24 O ( 0.000000, 0.000000, -0.004298) 25 O ( 0.000000, 0.000000, -0.004312) 26 O ( 0.000000, 0.000000, 0.191008) 27 O ( 0.000000, 0.000000, 0.036976) 28 O ( 0.000000, 0.000000, 0.037011) 29 O ( 0.000000, 0.000000, -0.008080) 30 O ( 0.000000, 0.000000, 0.022260) 31 O ( 0.000000, 0.000000, -0.015858) 32 O ( 0.000000, 0.000000, -0.015857) 33 O ( 0.000000, 0.000000, -0.002306) 34 O ( 0.000000, 0.000000, 0.000072) 35 O ( 0.000000, 0.000000, -0.001550) 36 O ( 0.000000, 0.000000, -0.001549) 37 O ( 0.000000, 0.000000, 0.020713) 38 O ( 0.000000, 0.000000, 0.033909) 39 O ( 0.000000, 0.000000, -0.004345) 40 O ( 0.000000, 0.000000, -0.004369) 41 O ( 0.000000, 0.000000, 0.036799) 42 O ( 0.000000, 0.000000, 0.036860) 43 O ( 0.000000, 0.000000, 0.143035) 44 O ( 0.000000, 0.000000, 0.142990) 45 O ( 0.000000, 0.000000, 0.141039) 46 Ru ( 0.000000, 0.000000, -0.235950) 47 Ru ( 0.000000, 0.000000, 0.599363) 48 Ru ( 0.000000, 0.000000, -0.087332) 49 Ru ( 0.000000, 0.000000, 0.106727) 50 Ru ( 0.000000, 0.000000, -0.275739) 51 Ru ( 0.000000, 0.000000, 0.090975) 52 Ru ( 0.000000, 0.000000, -0.007056) 53 Ru ( 0.000000, 0.000000, 0.819966) 54 Ru ( 0.000000, 0.000000, -0.235895) 55 Ru ( 0.000000, 0.000000, 0.584650) 56 Ru ( 0.000000, 0.000000, -0.087548) 57 Ru ( 0.000000, 0.000000, 0.064629) 58 Ru ( 0.000000, 0.000000, -0.274613) 59 Ru ( 0.000000, 0.000000, -0.093373) 60 Ru ( 0.000000, 0.000000, -0.007108) 61 Ru ( 0.000000, 0.000000, -0.250518) 62 Ru ( 0.000000, 0.000000, 0.584871) 63 Ru ( 0.000000, 0.000000, -0.068350) 64 Ru ( 0.000000, 0.000000, 0.064584) 65 Ru ( 0.000000, 0.000000, -0.030725) 66 Ru ( 0.000000, 0.000000, -0.094178) 67 O ( 0.000000, 0.000000, -0.023067) 68 O ( 0.000000, 0.000000, -0.023058) 69 O ( 0.000000, 0.000000, 0.010108) 70 Ni ( 0.000000, 0.000000, 0.745544) 71 Ni ( 0.000000, 0.000000, 0.744247) 72 Ni ( 0.000000, 0.000000, 0.756072) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.327836 Potential: -539.891105 External: +0.000000 XC: -384.546333 Entropy (-ST): -1.589164 Local: +23.909886 -------------------------- Free energy: -514.788880 Extrapolated: -513.994298 Dipole-layer corrected work functions: 5.649588, 6.442947 eV Spin contamination: 2.251016 electrons Fermi level: -6.04627 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.23109 0.28797 -5.99777 0.12703 0 338 -6.19306 0.27092 -5.94323 0.08767 0 339 -6.12823 0.23138 -5.93331 0.08141 0 340 -6.07299 0.18881 -5.91679 0.07168 1 337 -6.27588 0.30285 -6.01514 0.14094 1 338 -6.19346 0.27112 -5.92115 0.07416 1 339 -6.15601 0.24993 -5.91124 0.06861 1 340 -6.08309 0.19701 -5.85076 0.04133 No gap Forces in eV/Ang: 0 O -0.00007 0.00690 -0.34463 1 O 0.00017 -0.01272 0.43249 2 O -0.46626 -0.00011 -0.67096 3 O 0.46625 -0.00009 -0.67086 4 O -0.00042 -0.03729 0.00216 5 O -0.00059 0.07361 0.17431 6 O -0.00210 -0.00062 -0.06655 7 O 0.00181 -0.00074 -0.06764 8 O -0.00502 0.02068 -0.05918 9 O 0.00120 0.04404 -0.07463 10 O 0.00437 -0.00996 0.00810 11 O -0.00055 -0.00997 0.00583 12 O 0.00158 -0.02541 -0.03483 13 O 0.00899 -0.00053 -0.01632 14 O -0.00005 -0.00820 -0.34507 15 O 0.00026 0.01420 0.43194 16 O -0.46139 -0.00546 -0.66997 17 O 0.46148 -0.00546 -0.66990 18 O 0.00055 0.04109 0.00078 19 O -0.00088 -0.08251 0.16906 20 O -0.04352 -0.00547 -0.05206 21 O 0.04310 -0.00571 -0.05377 22 O 0.00025 -0.01586 -0.06209 23 O 0.00090 -0.04073 -0.06860 24 O -0.00360 0.00106 -0.01796 25 O 0.00185 0.00036 -0.02565 26 O 0.00205 0.02658 -0.03462 27 O -0.01571 -0.01178 0.03056 28 O 0.01440 -0.00968 0.02339 29 O -0.00012 -0.00081 -0.38244 30 O 0.00059 -0.00033 0.40262 31 O -0.46146 0.00545 -0.67007 32 O 0.46153 0.00544 -0.67001 33 O 0.00568 -0.00008 0.07120 34 O -0.00077 -0.00770 0.79538 35 O -0.04316 0.00351 -0.05330 36 O 0.04276 0.00383 -0.05480 37 O 0.00256 -0.00053 0.14714 38 O -0.00533 -0.00066 0.06743 39 O -0.00191 0.00086 -0.01956 40 O 0.00123 0.00160 -0.02637 41 O -0.01653 -0.00120 0.02572 42 O 0.01799 -0.00273 0.02079 43 O 0.00007 0.00646 1.50621 44 O 0.00007 -0.00620 1.50603 45 O 0.00005 0.00028 1.52038 46 Ru 0.00002 -0.00477 1.65980 47 Ru -0.00014 0.00029 -2.46341 48 Ru -0.00047 0.04323 0.28411 49 Ru 0.00039 -0.00002 -0.45916 50 Ru -0.00063 -0.01285 0.02369 51 Ru -0.00142 0.00180 -0.03637 52 Ru 0.00087 -0.07444 0.04496 53 Ru 0.00108 -0.00037 -0.02465 54 Ru 0.00001 0.00468 1.65988 55 Ru -0.00040 0.00885 -2.44980 56 Ru -0.00081 -0.05023 0.28411 57 Ru 0.00076 0.21023 -0.29118 58 Ru -0.00055 0.01314 0.02410 59 Ru 0.00122 0.01054 0.10236 60 Ru 0.00331 0.08128 0.04542 61 Ru -0.00000 -0.00004 1.66279 62 Ru -0.00035 -0.00935 -2.45029 63 Ru -0.00205 0.00093 0.33059 64 Ru 0.00064 -0.20744 -0.28929 65 Ru 0.00013 0.00161 -0.05883 66 Ru 0.00075 -0.01113 0.10199 67 O -0.00567 -0.03960 0.02841 68 O -0.00414 0.03686 0.03427 69 O -0.00975 0.00110 -0.02197 70 Ni -0.00075 0.06851 -0.02137 71 Ni 0.00183 -0.07140 -0.01809 72 Ni 0.00299 0.00826 0.03773 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197120 -0.003654 20.162573 ( 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 -0.003242 0.114543 23.280085 ( 0.0000, 0.0000, 0.0000) 9 O 3.196076 -0.001825 22.732399 ( 0.0000, 0.0000, 0.0000) 10 O 1.262645 1.552395 21.361287 ( 0.0000, 0.0000, 0.0000) 11 O 5.130548 1.552415 21.360400 ( 0.0000, 0.0000, 0.0000) 12 O -0.005454 0.048487 25.753696 ( 0.0000, 0.0000, 0.0000) 13 O 4.407497 1.554084 24.670958 ( 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 3.197088 3.110269 20.162755 ( 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 -0.002508 2.987596 23.278943 ( 0.0000, 0.0000, 0.0000) 23 O 3.196160 3.107847 22.729674 ( 0.0000, 0.0000, 0.0000) 24 O 1.236980 4.656172 21.428377 ( 0.0000, 0.0000, 0.0000) 25 O 5.156518 4.656336 21.427057 ( 0.0000, 0.0000, 0.0000) 26 O -0.005672 3.057875 25.753050 ( 0.0000, 0.0000, 0.0000) 27 O 4.426106 4.695634 24.701773 ( 0.0000, 0.0000, 0.0000) 28 O 1.962113 4.695055 24.701772 ( 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 3.197138 6.216520 20.163464 ( 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 -0.002127 6.216200 23.435027 ( 0.0000, 0.0000, 0.0000) 38 O 3.196876 6.215943 22.544564 ( 0.0000, 0.0000, 0.0000) 39 O 1.237089 7.773766 21.428414 ( 0.0000, 0.0000, 0.0000) 40 O 5.156423 7.773523 21.426772 ( 0.0000, 0.0000, 0.0000) 41 O 4.425828 7.735492 24.703867 ( 0.0000, 0.0000, 0.0000) 42 O 1.962423 7.736242 24.704927 ( 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 -0.001124 0.001538 21.407732 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196522 1.552719 21.470992 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195029 -0.079068 24.927781 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003056 1.552979 24.684322 ( 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 -0.001077 3.103272 21.407371 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196855 4.629075 21.439767 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194988 3.185057 24.928218 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000964 6.215499 21.493208 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196845 7.803019 21.440245 ( 0.0000, 0.0000, 0.0000) 67 O 3.194160 3.064712 26.606663 ( 0.0000, 0.0000, 0.0000) 68 O 3.196823 0.046658 26.606121 ( 0.0000, 0.0000, 0.0000) 69 O 1.983200 1.553694 24.670662 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003501 7.842202 24.559203 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003541 4.589932 24.557900 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193880 6.215853 24.483684 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:37:38 -2.75 +inf -514.009380 3 1 +4.8346 iter: 2 10:38:41 -3.49 -3.07 -514.118351 3 1 +4.9251 iter: 3 10:39:45 -3.69 -2.49 -514.089324 2 1 +4.8358 iter: 4 10:40:48 -4.08 -2.75 -513.998558 3 1 +4.8112 iter: 5 10:41:51 -4.72 -3.24 -514.008246 3 1 +4.8615 iter: 6 10:42:54 -5.05 -3.34 -513.999182 2 1 +4.8706 iter: 7 10:43:57 -5.22 -3.72 -513.995476 2 1 +4.8736 iter: 8 10:45:00 -5.50 -3.52 -514.004047 2 1 +4.8648 iter: 9 10:46:02 -5.66 -3.49 -513.998572 2 1 +4.8721 iter: 10 10:47:05 -5.76 -3.92 -513.996593 2 1 +4.8680 iter: 11 10:48:08 -5.66 -3.87 -513.996930 2 1 +4.8786 iter: 12 10:49:11 -5.73 -3.79 -513.999668 2 1 +4.8742 iter: 13 10:50:14 -6.19 -4.11 -513.998490 2 1 +4.8725 iter: 14 10:51:16 -6.70 -4.40 -513.998054 2 1 +4.8732 iter: 15 10:52:19 -7.12 -4.32 -513.998724 2 1 +4.8730 iter: 16 10:53:22 -7.48 -4.51 -513.998400 2 1 +4.8723 Converged after 16 iterations. Dipole moment: (-54.447963, -57.058866, -0.256799) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.872766) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004201) 1 O ( 0.000000, 0.000000, 0.024505) 2 O ( 0.000000, 0.000000, -0.015674) 3 O ( 0.000000, 0.000000, -0.015671) 4 O ( 0.000000, 0.000000, -0.008648) 5 O ( 0.000000, 0.000000, 0.005768) 6 O ( 0.000000, 0.000000, -0.001913) 7 O ( 0.000000, 0.000000, -0.001913) 8 O ( 0.000000, 0.000000, 0.050377) 9 O ( 0.000000, 0.000000, -0.006754) 10 O ( 0.000000, 0.000000, -0.002991) 11 O ( 0.000000, 0.000000, -0.002918) 12 O ( 0.000000, 0.000000, 0.188763) 13 O ( 0.000000, 0.000000, 0.010289) 14 O ( 0.000000, 0.000000, -0.004210) 15 O ( 0.000000, 0.000000, 0.024505) 16 O ( 0.000000, 0.000000, -0.015934) 17 O ( 0.000000, 0.000000, -0.015935) 18 O ( 0.000000, 0.000000, -0.008468) 19 O ( 0.000000, 0.000000, 0.005755) 20 O ( 0.000000, 0.000000, -0.001547) 21 O ( 0.000000, 0.000000, -0.001546) 22 O ( 0.000000, 0.000000, 0.050485) 23 O ( 0.000000, 0.000000, -0.006854) 24 O ( 0.000000, 0.000000, -0.004262) 25 O ( 0.000000, 0.000000, -0.004285) 26 O ( 0.000000, 0.000000, 0.189445) 27 O ( 0.000000, 0.000000, 0.037123) 28 O ( 0.000000, 0.000000, 0.037190) 29 O ( 0.000000, 0.000000, -0.008127) 30 O ( 0.000000, 0.000000, 0.022099) 31 O ( 0.000000, 0.000000, -0.015938) 32 O ( 0.000000, 0.000000, -0.015938) 33 O ( 0.000000, 0.000000, -0.002346) 34 O ( 0.000000, 0.000000, 0.000036) 35 O ( 0.000000, 0.000000, -0.001544) 36 O ( 0.000000, 0.000000, -0.001542) 37 O ( 0.000000, 0.000000, 0.021246) 38 O ( 0.000000, 0.000000, 0.034058) 39 O ( 0.000000, 0.000000, -0.004300) 40 O ( 0.000000, 0.000000, -0.004335) 41 O ( 0.000000, 0.000000, 0.037031) 42 O ( 0.000000, 0.000000, 0.037090) 43 O ( 0.000000, 0.000000, 0.143342) 44 O ( 0.000000, 0.000000, 0.143298) 45 O ( 0.000000, 0.000000, 0.141437) 46 Ru ( 0.000000, 0.000000, -0.237189) 47 Ru ( 0.000000, 0.000000, 0.600733) 48 Ru ( 0.000000, 0.000000, -0.087731) 49 Ru ( 0.000000, 0.000000, 0.106376) 50 Ru ( 0.000000, 0.000000, -0.274615) 51 Ru ( 0.000000, 0.000000, 0.091662) 52 Ru ( 0.000000, 0.000000, -0.006636) 53 Ru ( 0.000000, 0.000000, 0.818201) 54 Ru ( 0.000000, 0.000000, -0.237166) 55 Ru ( 0.000000, 0.000000, 0.585790) 56 Ru ( 0.000000, 0.000000, -0.087900) 57 Ru ( 0.000000, 0.000000, 0.064738) 58 Ru ( 0.000000, 0.000000, -0.273285) 59 Ru ( 0.000000, 0.000000, -0.096505) 60 Ru ( 0.000000, 0.000000, -0.006591) 61 Ru ( 0.000000, 0.000000, -0.251659) 62 Ru ( 0.000000, 0.000000, 0.586022) 63 Ru ( 0.000000, 0.000000, -0.069135) 64 Ru ( 0.000000, 0.000000, 0.064687) 65 Ru ( 0.000000, 0.000000, -0.027669) 66 Ru ( 0.000000, 0.000000, -0.097050) 67 O ( 0.000000, 0.000000, -0.022911) 68 O ( 0.000000, 0.000000, -0.022952) 69 O ( 0.000000, 0.000000, 0.010254) 70 Ni ( 0.000000, 0.000000, 0.740451) 71 Ni ( 0.000000, 0.000000, 0.738789) 72 Ni ( 0.000000, 0.000000, 0.765497) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.980708 Potential: -540.454589 External: +0.000000 XC: -384.637796 Entropy (-ST): -1.591354 Local: +23.908954 -------------------------- Free energy: -514.794077 Extrapolated: -513.998400 Dipole-layer corrected work functions: 5.649569, 6.428677 eV Spin contamination: 2.255378 electrons Fermi level: -6.03912 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.22247 0.28739 -5.99107 0.12737 0 338 -6.18569 0.27080 -5.93634 0.08783 0 339 -6.12107 0.23138 -5.92642 0.08157 0 340 -6.06633 0.18920 -5.90925 0.07146 1 337 -6.26561 0.30197 -6.01223 0.14439 1 338 -6.18587 0.27089 -5.91440 0.07439 1 339 -6.14809 0.24944 -5.90413 0.06863 1 340 -6.07573 0.19683 -5.84378 0.04139 No gap Forces in eV/Ang: 0 O -0.00006 0.00605 -0.34375 1 O 0.00019 -0.01092 0.43412 2 O -0.46692 -0.00010 -0.67066 3 O 0.46692 -0.00009 -0.67057 4 O -0.00057 -0.02675 0.00652 5 O 0.00000 0.07157 0.16679 6 O -0.00416 -0.00061 -0.06548 7 O 0.00390 -0.00067 -0.06647 8 O -0.00895 0.02543 -0.00003 9 O 0.00205 0.01856 -0.02002 10 O -0.00548 -0.00408 -0.00309 11 O 0.00324 -0.00307 -0.00674 12 O 0.00096 -0.00736 -0.00451 13 O -0.00766 0.00057 -0.00803 14 O -0.00004 -0.00747 -0.34414 15 O 0.00024 0.01233 0.43362 16 O -0.46220 -0.00513 -0.66993 17 O 0.46229 -0.00514 -0.66987 18 O -0.00036 0.02517 0.00420 19 O -0.00042 -0.08179 0.16369 20 O -0.04434 -0.00247 -0.05372 21 O 0.04393 -0.00226 -0.05470 22 O -0.00306 -0.02397 -0.00849 23 O 0.00380 -0.01400 -0.00905 24 O 0.00459 0.01455 -0.00062 25 O -0.00516 0.01487 -0.00404 26 O 0.00088 0.00709 -0.00426 27 O 0.00193 -0.00647 0.03481 28 O -0.00013 -0.00558 0.02863 29 O -0.00011 -0.00075 -0.38342 30 O 0.00031 -0.00024 0.40746 31 O -0.46230 0.00509 -0.67001 32 O 0.46237 0.00511 -0.66996 33 O -0.00093 0.00024 0.01828 34 O 0.00003 -0.00780 0.79159 35 O -0.04417 0.00075 -0.05463 36 O 0.04379 0.00054 -0.05549 37 O -0.00377 -0.00207 0.02082 38 O -0.00028 -0.00203 0.10618 39 O 0.00461 -0.01134 -0.00128 40 O -0.00560 -0.01114 -0.00410 41 O 0.00513 0.00931 0.03075 42 O -0.00216 0.00861 0.02664 43 O 0.00006 0.00541 1.50567 44 O 0.00007 -0.00518 1.50556 45 O 0.00004 0.00025 1.52020 46 Ru 0.00001 -0.00496 1.66029 47 Ru -0.00017 0.00023 -2.46270 48 Ru -0.00049 0.03216 0.29246 49 Ru 0.00040 -0.00002 -0.46264 50 Ru 0.00094 0.00486 -0.04103 51 Ru 0.00301 0.00045 -0.03741 52 Ru -0.00331 0.03772 -0.00546 53 Ru -0.00024 0.00229 -0.01808 54 Ru 0.00000 0.00487 1.66031 55 Ru -0.00033 0.00802 -2.44954 56 Ru -0.00077 -0.03832 0.29159 57 Ru 0.00085 0.20439 -0.29267 58 Ru 0.00100 -0.01435 -0.04279 59 Ru -0.00242 0.01267 0.01117 60 Ru -0.00478 -0.04321 -0.01067 61 Ru -0.00001 -0.00003 1.66356 62 Ru -0.00028 -0.00849 -2.45001 63 Ru -0.00128 0.00055 0.37430 64 Ru 0.00070 -0.20143 -0.29088 65 Ru 0.00023 -0.00106 0.03543 66 Ru -0.00126 -0.01074 0.00946 67 O -0.00538 -0.04361 0.05510 68 O -0.00472 0.04260 0.04941 69 O 0.01406 -0.00074 -0.00847 70 Ni 0.00041 0.01225 -0.01942 71 Ni 0.00110 -0.01849 -0.01628 72 Ni 0.00003 -0.00469 0.04695 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197094 -0.004496 20.162638 ( 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 -0.003598 0.116683 23.276232 ( 0.0000, 0.0000, 0.0000) 9 O 3.196130 -0.000110 22.729871 ( 0.0000, 0.0000, 0.0000) 10 O 1.262806 1.552191 21.358123 ( 0.0000, 0.0000, 0.0000) 11 O 5.130435 1.552197 21.356994 ( 0.0000, 0.0000, 0.0000) 12 O -0.005252 0.048734 25.749972 ( 0.0000, 0.0000, 0.0000) 13 O 4.407453 1.554070 24.671003 ( 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 3.197120 3.111319 20.162750 ( 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 -0.002575 2.985540 23.274892 ( 0.0000, 0.0000, 0.0000) 23 O 3.196333 3.106235 22.727540 ( 0.0000, 0.0000, 0.0000) 24 O 1.236893 4.656222 21.428855 ( 0.0000, 0.0000, 0.0000) 25 O 5.156626 4.656404 21.426991 ( 0.0000, 0.0000, 0.0000) 26 O -0.005449 3.057591 25.749354 ( 0.0000, 0.0000, 0.0000) 27 O 4.425246 4.692830 24.703962 ( 0.0000, 0.0000, 0.0000) 28 O 1.963043 4.692294 24.703814 ( 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 3.197408 6.216497 20.165011 ( 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 -0.002075 6.216234 23.440069 ( 0.0000, 0.0000, 0.0000) 38 O 3.196802 6.215833 22.547432 ( 0.0000, 0.0000, 0.0000) 39 O 1.237020 7.773627 21.428771 ( 0.0000, 0.0000, 0.0000) 40 O 5.156486 7.773369 21.426633 ( 0.0000, 0.0000, 0.0000) 41 O 4.424869 7.738161 24.705642 ( 0.0000, 0.0000, 0.0000) 42 O 1.963326 7.738816 24.706629 ( 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 -0.001135 0.001163 21.405981 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196499 1.552813 21.470115 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195048 -0.078584 24.933790 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002942 1.552988 24.679439 ( 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 -0.001068 3.103586 21.405652 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196937 4.628990 21.442238 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195148 3.184990 24.934283 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000919 6.215481 21.493272 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196887 7.803023 21.442658 ( 0.0000, 0.0000, 0.0000) 67 O 3.194169 3.057114 26.612611 ( 0.0000, 0.0000, 0.0000) 68 O 3.196521 0.054076 26.612065 ( 0.0000, 0.0000, 0.0000) 69 O 1.983427 1.553812 24.670166 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003505 7.844585 24.559407 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003406 4.587655 24.558360 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193923 6.216184 24.485717 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:55:38 -2.80 +inf -514.032039 3 1 +4.8133 iter: 2 10:56:41 -3.14 -2.92 -515.454041 2 1 +4.6838 iter: 3 10:57:45 -3.22 -1.97 -513.982682 3 1 +4.8349 iter: 4 10:58:48 -3.75 -3.18 -514.004237 3 1 +4.8041 iter: 5 10:59:51 -4.17 -3.25 -514.007808 3 1 +4.8407 iter: 6 11:00:54 -4.67 -3.43 -513.997944 2 1 +4.8505 iter: 7 11:01:57 -5.43 -3.58 -513.999932 2 1 +4.8621 iter: 8 11:03:00 -5.72 -3.74 -513.997717 2 1 +4.8613 iter: 9 11:04:03 -5.63 -3.62 -514.005503 2 1 +4.8491 iter: 10 11:05:06 -5.75 -3.51 -514.001283 2 1 +4.8571 iter: 11 11:06:09 -6.00 -3.92 -514.000138 2 1 +4.8520 iter: 12 11:07:12 -5.99 -3.98 -513.999471 2 1 +4.8539 iter: 13 11:08:15 -6.09 -4.21 -514.001459 2 1 +4.8546 iter: 14 11:09:18 -6.45 -3.99 -513.999913 2 1 +4.8536 iter: 15 11:10:21 -6.83 -4.32 -513.999581 2 1 +4.8551 iter: 16 11:11:24 -7.14 -4.52 -513.999969 2 1 +4.8556 iter: 17 11:12:27 -7.51 -4.59 -513.999732 2 1 +4.8558 Converged after 17 iterations. Dipole moment: (-54.459959, -57.656176, -0.254595) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.856454) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004235) 1 O ( 0.000000, 0.000000, 0.024471) 2 O ( 0.000000, 0.000000, -0.015760) 3 O ( 0.000000, 0.000000, -0.015758) 4 O ( 0.000000, 0.000000, -0.008776) 5 O ( 0.000000, 0.000000, 0.005684) 6 O ( 0.000000, 0.000000, -0.001920) 7 O ( 0.000000, 0.000000, -0.001917) 8 O ( 0.000000, 0.000000, 0.050292) 9 O ( 0.000000, 0.000000, -0.006763) 10 O ( 0.000000, 0.000000, -0.002893) 11 O ( 0.000000, 0.000000, -0.002830) 12 O ( 0.000000, 0.000000, 0.186251) 13 O ( 0.000000, 0.000000, 0.010054) 14 O ( 0.000000, 0.000000, -0.004240) 15 O ( 0.000000, 0.000000, 0.024476) 16 O ( 0.000000, 0.000000, -0.016022) 17 O ( 0.000000, 0.000000, -0.016024) 18 O ( 0.000000, 0.000000, -0.008638) 19 O ( 0.000000, 0.000000, 0.005686) 20 O ( 0.000000, 0.000000, -0.001539) 21 O ( 0.000000, 0.000000, -0.001537) 22 O ( 0.000000, 0.000000, 0.050284) 23 O ( 0.000000, 0.000000, -0.006877) 24 O ( 0.000000, 0.000000, -0.004173) 25 O ( 0.000000, 0.000000, -0.004204) 26 O ( 0.000000, 0.000000, 0.186696) 27 O ( 0.000000, 0.000000, 0.037327) 28 O ( 0.000000, 0.000000, 0.037423) 29 O ( 0.000000, 0.000000, -0.008130) 30 O ( 0.000000, 0.000000, 0.021973) 31 O ( 0.000000, 0.000000, -0.016024) 32 O ( 0.000000, 0.000000, -0.016025) 33 O ( 0.000000, 0.000000, -0.002405) 34 O ( 0.000000, 0.000000, -0.000043) 35 O ( 0.000000, 0.000000, -0.001537) 36 O ( 0.000000, 0.000000, -0.001534) 37 O ( 0.000000, 0.000000, 0.022155) 38 O ( 0.000000, 0.000000, 0.034468) 39 O ( 0.000000, 0.000000, -0.004207) 40 O ( 0.000000, 0.000000, -0.004251) 41 O ( 0.000000, 0.000000, 0.037304) 42 O ( 0.000000, 0.000000, 0.037374) 43 O ( 0.000000, 0.000000, 0.143325) 44 O ( 0.000000, 0.000000, 0.143286) 45 O ( 0.000000, 0.000000, 0.141526) 46 Ru ( 0.000000, 0.000000, -0.239208) 47 Ru ( 0.000000, 0.000000, 0.602192) 48 Ru ( 0.000000, 0.000000, -0.088179) 49 Ru ( 0.000000, 0.000000, 0.106025) 50 Ru ( 0.000000, 0.000000, -0.272542) 51 Ru ( 0.000000, 0.000000, 0.093664) 52 Ru ( 0.000000, 0.000000, -0.006591) 53 Ru ( 0.000000, 0.000000, 0.810876) 54 Ru ( 0.000000, 0.000000, -0.239219) 55 Ru ( 0.000000, 0.000000, 0.587001) 56 Ru ( 0.000000, 0.000000, -0.088285) 57 Ru ( 0.000000, 0.000000, 0.064670) 58 Ru ( 0.000000, 0.000000, -0.271047) 59 Ru ( 0.000000, 0.000000, -0.099121) 60 Ru ( 0.000000, 0.000000, -0.006448) 61 Ru ( 0.000000, 0.000000, -0.253657) 62 Ru ( 0.000000, 0.000000, 0.587232) 63 Ru ( 0.000000, 0.000000, -0.069953) 64 Ru ( 0.000000, 0.000000, 0.064595) 65 Ru ( 0.000000, 0.000000, -0.021901) 66 Ru ( 0.000000, 0.000000, -0.099272) 67 O ( 0.000000, 0.000000, -0.022945) 68 O ( 0.000000, 0.000000, -0.023028) 69 O ( 0.000000, 0.000000, 0.010048) 70 Ni ( 0.000000, 0.000000, 0.733353) 71 Ni ( 0.000000, 0.000000, 0.731128) 72 Ni ( 0.000000, 0.000000, 0.776713) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.185000 Potential: -540.650591 External: +0.000000 XC: -384.649342 Entropy (-ST): -1.593065 Local: +23.911733 -------------------------- Free energy: -514.796265 Extrapolated: -513.999732 Dipole-layer corrected work functions: 5.649696, 6.422114 eV Spin contamination: 2.257765 electrons Fermi level: -6.03590 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.21743 0.28666 -5.98956 0.12872 0 338 -6.18228 0.27070 -5.93305 0.08779 0 339 -6.11759 0.23119 -5.92349 0.08175 0 340 -6.06358 0.18958 -5.90559 0.07121 1 337 -6.26018 0.30134 -6.01067 0.14575 1 338 -6.18261 0.27087 -5.91157 0.07462 1 339 -6.14471 0.24934 -5.90096 0.06865 1 340 -6.07097 0.19559 -5.84037 0.04132 No gap Forces in eV/Ang: 0 O -0.00005 0.00570 -0.34263 1 O 0.00021 -0.00986 0.43427 2 O -0.46739 -0.00009 -0.67065 3 O 0.46739 -0.00008 -0.67056 4 O -0.00076 -0.02603 0.00983 5 O 0.00056 0.06607 0.14657 6 O -0.00531 -0.00062 -0.06507 7 O 0.00505 -0.00064 -0.06596 8 O -0.01157 0.02650 0.01600 9 O 0.00370 -0.00034 0.00932 10 O -0.00147 -0.00547 -0.00151 11 O -0.00015 -0.00283 -0.00755 12 O 0.00011 0.00010 0.02373 13 O -0.00743 0.00079 -0.00588 14 O -0.00003 -0.00727 -0.34297 15 O 0.00023 0.01118 0.43379 16 O -0.46274 -0.00514 -0.67001 17 O 0.46283 -0.00516 -0.66997 18 O -0.00104 0.02063 0.00705 19 O 0.00003 -0.07671 0.14416 20 O -0.04442 -0.00169 -0.05505 21 O 0.04402 -0.00127 -0.05570 22 O -0.00438 -0.01901 0.01582 23 O 0.00321 0.00526 0.02026 24 O 0.00559 0.01962 0.00181 25 O -0.00654 0.01993 0.00075 26 O -0.00052 -0.00057 0.02158 27 O 0.01059 -0.00912 0.04508 28 O -0.00635 -0.01066 0.04179 29 O -0.00011 -0.00070 -0.38446 30 O 0.00014 -0.00015 0.40910 31 O -0.46285 0.00509 -0.67009 32 O 0.46292 0.00512 -0.67005 33 O -0.00424 -0.00004 0.00320 34 O 0.00065 -0.00807 0.79796 35 O -0.04444 0.00011 -0.05568 36 O 0.04406 -0.00037 -0.05627 37 O -0.00236 -0.00541 -0.01507 38 O 0.00344 0.00086 0.11646 39 O 0.00532 -0.01634 0.00188 40 O -0.00694 -0.01623 0.00114 41 O 0.01260 0.01486 0.04091 42 O -0.00990 0.01754 0.03802 43 O 0.00006 0.00512 1.50562 44 O 0.00007 -0.00492 1.50555 45 O 0.00005 0.00023 1.52028 46 Ru 0.00002 -0.00494 1.65992 47 Ru -0.00019 0.00018 -2.46381 48 Ru -0.00051 0.02725 0.29623 49 Ru 0.00036 0.00001 -0.47149 50 Ru 0.00052 0.00833 -0.04567 51 Ru 0.00363 -0.00035 -0.03011 52 Ru -0.00384 0.06688 0.00267 53 Ru -0.00103 0.00250 -0.00192 54 Ru 0.00001 0.00484 1.65990 55 Ru -0.00030 0.00722 -2.45077 56 Ru -0.00068 -0.03263 0.29471 57 Ru 0.00076 0.20510 -0.29369 58 Ru 0.00091 -0.01746 -0.04903 59 Ru -0.00314 0.01020 -0.01614 60 Ru -0.00702 -0.07664 -0.00147 61 Ru -0.00002 -0.00002 1.66376 62 Ru -0.00025 -0.00765 -2.45119 63 Ru -0.00052 0.00021 0.38880 64 Ru 0.00062 -0.20209 -0.29186 65 Ru -0.00008 -0.00186 0.04429 66 Ru -0.00166 -0.00840 -0.01810 67 O -0.00750 -0.03903 -0.00394 68 O -0.00477 0.03619 -0.01291 69 O 0.01254 -0.00212 -0.00241 70 Ni 0.00076 -0.00998 -0.01548 71 Ni 0.00059 0.00178 -0.01275 72 Ni -0.00040 -0.00863 0.04894 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197056 -0.005453 20.162790 ( 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 -0.004119 0.119257 23.272598 ( 0.0000, 0.0000, 0.0000) 9 O 3.196245 0.001249 22.728009 ( 0.0000, 0.0000, 0.0000) 10 O 1.262992 1.551957 21.354542 ( 0.0000, 0.0000, 0.0000) 11 O 5.130275 1.551999 21.353063 ( 0.0000, 0.0000, 0.0000) 12 O -0.005046 0.049242 25.746743 ( 0.0000, 0.0000, 0.0000) 13 O 4.407309 1.554069 24.671112 ( 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 3.197131 3.112366 20.162793 ( 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 -0.002710 2.983183 23.271175 ( 0.0000, 0.0000, 0.0000) 23 O 3.196548 3.105028 22.726196 ( 0.0000, 0.0000, 0.0000) 24 O 1.236909 4.656535 21.429528 ( 0.0000, 0.0000, 0.0000) 25 O 5.156628 4.656746 21.427131 ( 0.0000, 0.0000, 0.0000) 26 O -0.005240 3.057025 25.746100 ( 0.0000, 0.0000, 0.0000) 27 O 4.424653 4.689609 24.706911 ( 0.0000, 0.0000, 0.0000) 28 O 1.963794 4.689060 24.706653 ( 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 3.197571 6.216466 20.166038 ( 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 -0.002045 6.216172 23.444259 ( 0.0000, 0.0000, 0.0000) 38 O 3.196854 6.215769 22.551164 ( 0.0000, 0.0000, 0.0000) 39 O 1.237037 7.773237 21.429331 ( 0.0000, 0.0000, 0.0000) 40 O 5.156439 7.772958 21.426708 ( 0.0000, 0.0000, 0.0000) 41 O 4.424188 7.741442 24.708104 ( 0.0000, 0.0000, 0.0000) 42 O 1.963959 7.742066 24.709024 ( 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 -0.001143 0.000901 21.403506 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196533 1.552886 21.469302 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195015 -0.076824 24.940247 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002847 1.553030 24.674366 ( 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 -0.001045 3.103681 21.403150 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196974 4.628980 21.443994 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195197 3.183469 24.940790 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000874 6.215418 21.494166 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196905 7.802965 21.444326 ( 0.0000, 0.0000, 0.0000) 67 O 3.194092 3.048582 26.618173 ( 0.0000, 0.0000, 0.0000) 68 O 3.196165 0.062394 26.617472 ( 0.0000, 0.0000, 0.0000) 69 O 1.983825 1.553893 24.669810 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003494 7.846472 24.559593 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003271 4.585786 24.558833 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193936 6.216342 24.488258 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:14:43 -2.76 +inf -514.086185 3 1 +4.7449 iter: 2 11:15:46 -2.71 -2.72 -520.434055 3 1 +3.8670 iter: 3 11:16:49 -2.78 -1.66 -513.969843 3 1 +4.5976 iter: 4 11:17:52 -3.23 -2.78 -514.007471 3 1 +4.7081 iter: 5 11:18:55 -3.74 -3.15 -514.007538 2 1 +4.7893 iter: 6 11:19:57 -4.26 -3.42 -513.996266 2 1 +4.8139 iter: 7 11:21:00 -4.91 -3.41 -513.999188 2 1 +4.8392 iter: 8 11:22:03 -5.29 -3.57 -513.998747 2 1 +4.8403 iter: 9 11:23:06 -5.35 -3.63 -514.004602 2 1 +4.8332 iter: 10 11:24:09 -5.74 -3.60 -514.002385 2 1 +4.8367 iter: 11 11:25:12 -5.89 -3.86 -513.999181 2 1 +4.8368 iter: 12 11:26:15 -5.96 -3.96 -514.001453 2 1 +4.8364 iter: 13 11:27:17 -5.96 -4.05 -514.003377 2 1 +4.8384 iter: 14 11:28:20 -6.25 -3.86 -513.999934 2 1 +4.8354 iter: 15 11:29:22 -6.62 -4.32 -513.999880 2 1 +4.8389 iter: 16 11:30:25 -6.91 -4.24 -514.000772 2 1 +4.8376 iter: 17 11:31:28 -7.32 -4.45 -514.000653 2 1 +4.8386 iter: 18 11:32:30 -7.71 -4.61 -514.000437 2 1 +4.8381 Converged after 18 iterations. Dipole moment: (-54.456597, -58.347880, -0.251860) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.837348) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004284) 1 O ( 0.000000, 0.000000, 0.024490) 2 O ( 0.000000, 0.000000, -0.015717) 3 O ( 0.000000, 0.000000, -0.015715) 4 O ( 0.000000, 0.000000, -0.008935) 5 O ( 0.000000, 0.000000, 0.005588) 6 O ( 0.000000, 0.000000, -0.001918) 7 O ( 0.000000, 0.000000, -0.001912) 8 O ( 0.000000, 0.000000, 0.050281) 9 O ( 0.000000, 0.000000, -0.006837) 10 O ( 0.000000, 0.000000, -0.002820) 11 O ( 0.000000, 0.000000, -0.002754) 12 O ( 0.000000, 0.000000, 0.183176) 13 O ( 0.000000, 0.000000, 0.009570) 14 O ( 0.000000, 0.000000, -0.004287) 15 O ( 0.000000, 0.000000, 0.024499) 16 O ( 0.000000, 0.000000, -0.015981) 17 O ( 0.000000, 0.000000, -0.015984) 18 O ( 0.000000, 0.000000, -0.008844) 19 O ( 0.000000, 0.000000, 0.005599) 20 O ( 0.000000, 0.000000, -0.001533) 21 O ( 0.000000, 0.000000, -0.001529) 22 O ( 0.000000, 0.000000, 0.050223) 23 O ( 0.000000, 0.000000, -0.006963) 24 O ( 0.000000, 0.000000, -0.004055) 25 O ( 0.000000, 0.000000, -0.004092) 26 O ( 0.000000, 0.000000, 0.183469) 27 O ( 0.000000, 0.000000, 0.037484) 28 O ( 0.000000, 0.000000, 0.037589) 29 O ( 0.000000, 0.000000, -0.008164) 30 O ( 0.000000, 0.000000, 0.021900) 31 O ( 0.000000, 0.000000, -0.015981) 32 O ( 0.000000, 0.000000, -0.015984) 33 O ( 0.000000, 0.000000, -0.002481) 34 O ( 0.000000, 0.000000, -0.000082) 35 O ( 0.000000, 0.000000, -0.001533) 36 O ( 0.000000, 0.000000, -0.001528) 37 O ( 0.000000, 0.000000, 0.022840) 38 O ( 0.000000, 0.000000, 0.034974) 39 O ( 0.000000, 0.000000, -0.004088) 40 O ( 0.000000, 0.000000, -0.004139) 41 O ( 0.000000, 0.000000, 0.037488) 42 O ( 0.000000, 0.000000, 0.037568) 43 O ( 0.000000, 0.000000, 0.142498) 44 O ( 0.000000, 0.000000, 0.142466) 45 O ( 0.000000, 0.000000, 0.140826) 46 Ru ( 0.000000, 0.000000, -0.239170) 47 Ru ( 0.000000, 0.000000, 0.600686) 48 Ru ( 0.000000, 0.000000, -0.088264) 49 Ru ( 0.000000, 0.000000, 0.105477) 50 Ru ( 0.000000, 0.000000, -0.270177) 51 Ru ( 0.000000, 0.000000, 0.095485) 52 Ru ( 0.000000, 0.000000, -0.006229) 53 Ru ( 0.000000, 0.000000, 0.799313) 54 Ru ( 0.000000, 0.000000, -0.239220) 55 Ru ( 0.000000, 0.000000, 0.585316) 56 Ru ( 0.000000, 0.000000, -0.088294) 57 Ru ( 0.000000, 0.000000, 0.064406) 58 Ru ( 0.000000, 0.000000, -0.268504) 59 Ru ( 0.000000, 0.000000, -0.102138) 60 Ru ( 0.000000, 0.000000, -0.006065) 61 Ru ( 0.000000, 0.000000, -0.253476) 62 Ru ( 0.000000, 0.000000, 0.585528) 63 Ru ( 0.000000, 0.000000, -0.070374) 64 Ru ( 0.000000, 0.000000, 0.064298) 65 Ru ( 0.000000, 0.000000, -0.016278) 66 Ru ( 0.000000, 0.000000, -0.101800) 67 O ( 0.000000, 0.000000, -0.022434) 68 O ( 0.000000, 0.000000, -0.022516) 69 O ( 0.000000, 0.000000, 0.009573) 70 Ni ( 0.000000, 0.000000, 0.725605) 71 Ni ( 0.000000, 0.000000, 0.723015) 72 Ni ( 0.000000, 0.000000, 0.791617) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.377285 Potential: -540.837712 External: +0.000000 XC: -384.654887 Entropy (-ST): -1.595074 Local: +23.912414 -------------------------- Free energy: -514.797974 Extrapolated: -514.000437 Dipole-layer corrected work functions: 5.649555, 6.413677 eV Spin contamination: 2.251566 electrons Fermi level: -6.03162 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.21101 0.28580 -5.98764 0.13060 0 338 -6.17772 0.27056 -5.92848 0.08760 0 339 -6.11305 0.23101 -5.91931 0.08182 0 340 -6.05939 0.18966 -5.90153 0.07134 1 337 -6.25387 0.30075 -6.00516 0.14475 1 338 -6.17807 0.27074 -5.90785 0.07495 1 339 -6.13994 0.24904 -5.89711 0.06889 1 340 -6.06487 0.19413 -5.83563 0.04116 No gap Forces in eV/Ang: 0 O -0.00005 0.00559 -0.34094 1 O 0.00023 -0.00935 0.43424 2 O -0.46720 -0.00008 -0.67026 3 O 0.46720 -0.00007 -0.67017 4 O -0.00091 -0.02317 0.00781 5 O 0.00124 0.06048 0.12052 6 O -0.00686 -0.00069 -0.06306 7 O 0.00657 -0.00068 -0.06388 8 O -0.00907 0.01534 0.01914 9 O 0.00351 -0.01550 0.02821 10 O 0.00536 -0.00598 -0.00076 11 O -0.00283 -0.00284 -0.00480 12 O -0.00186 0.00891 0.04013 13 O -0.00315 0.00055 -0.00684 14 O -0.00002 -0.00734 -0.34120 15 O 0.00022 0.01055 0.43382 16 O -0.46257 -0.00513 -0.66967 17 O 0.46267 -0.00516 -0.66963 18 O -0.00160 0.01499 0.00617 19 O 0.00063 -0.07183 0.11849 20 O -0.04441 -0.00103 -0.05553 21 O 0.04400 -0.00049 -0.05598 22 O -0.00390 0.00548 0.02914 23 O 0.00162 0.01924 0.03375 24 O 0.00330 0.01963 0.00159 25 O -0.00514 0.01977 0.00277 26 O -0.00189 -0.01088 0.03867 27 O 0.01402 -0.00985 0.04764 28 O -0.01076 -0.01252 0.04732 29 O -0.00012 -0.00066 -0.38424 30 O 0.00003 -0.00006 0.40999 31 O -0.46271 0.00506 -0.66974 32 O 0.46277 0.00510 -0.66970 33 O -0.00644 -0.00017 0.00125 34 O 0.00126 -0.00832 0.80413 35 O -0.04460 -0.00047 -0.05593 36 O 0.04419 -0.00110 -0.05637 37 O 0.00128 -0.00561 -0.02517 38 O 0.00378 0.00271 0.08774 39 O 0.00261 -0.01823 0.00285 40 O -0.00478 -0.01848 0.00389 41 O 0.01371 0.02059 0.04622 42 O -0.01572 0.02349 0.04500 43 O 0.00005 0.00483 1.50616 44 O 0.00007 -0.00464 1.50614 45 O 0.00005 0.00022 1.52090 46 Ru 0.00002 -0.00497 1.66068 47 Ru -0.00019 0.00013 -2.46327 48 Ru -0.00055 0.02380 0.30064 49 Ru 0.00026 0.00005 -0.48095 50 Ru -0.00027 0.00689 -0.03363 51 Ru 0.00344 0.00067 -0.01582 52 Ru -0.00231 0.06848 -0.03281 53 Ru -0.00213 0.00069 0.01584 54 Ru 0.00002 0.00487 1.66062 55 Ru -0.00030 0.00658 -2.45005 56 Ru -0.00063 -0.02850 0.29834 57 Ru 0.00072 0.21004 -0.29496 58 Ru 0.00046 -0.01419 -0.03589 59 Ru -0.00274 0.01209 -0.01815 60 Ru -0.00544 -0.08075 -0.03065 61 Ru -0.00002 -0.00002 1.66511 62 Ru -0.00025 -0.00696 -2.45039 63 Ru -0.00002 -0.00018 0.40102 64 Ru 0.00057 -0.20690 -0.29302 65 Ru -0.00117 -0.00186 0.05152 66 Ru -0.00146 -0.01162 -0.02036 67 O -0.00989 -0.00509 0.00443 68 O -0.00816 -0.02056 0.00180 69 O 0.00237 -0.00330 -0.00122 70 Ni 0.00074 -0.01775 -0.01000 71 Ni -0.00001 0.01089 -0.00855 72 Ni 0.00028 -0.00978 0.04748 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197029 -0.006127 20.162936 ( 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 -0.004429 0.120197 23.271895 ( 0.0000, 0.0000, 0.0000) 9 O 3.196341 0.001362 22.727968 ( 0.0000, 0.0000, 0.0000) 10 O 1.263103 1.551792 21.353541 ( 0.0000, 0.0000, 0.0000) 11 O 5.130211 1.551901 21.351887 ( 0.0000, 0.0000, 0.0000) 12 O -0.005022 0.049557 25.746609 ( 0.0000, 0.0000, 0.0000) 13 O 4.407220 1.554078 24.671002 ( 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 3.197104 3.112914 20.162877 ( 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 -0.002817 2.982652 23.270613 ( 0.0000, 0.0000, 0.0000) 23 O 3.196643 3.105023 22.726408 ( 0.0000, 0.0000, 0.0000) 24 O 1.236992 4.656966 21.429724 ( 0.0000, 0.0000, 0.0000) 25 O 5.156519 4.657189 21.427197 ( 0.0000, 0.0000, 0.0000) 26 O -0.005218 3.056663 25.745934 ( 0.0000, 0.0000, 0.0000) 27 O 4.424740 4.688491 24.708546 ( 0.0000, 0.0000, 0.0000) 28 O 1.963806 4.687892 24.708250 ( 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 3.197495 6.216454 20.166300 ( 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 -0.002029 6.216054 23.444973 ( 0.0000, 0.0000, 0.0000) 38 O 3.196947 6.215800 22.553580 ( 0.0000, 0.0000, 0.0000) 39 O 1.237105 7.772812 21.429519 ( 0.0000, 0.0000, 0.0000) 40 O 5.156323 7.772522 21.426778 ( 0.0000, 0.0000, 0.0000) 41 O 4.424254 7.742787 24.709574 ( 0.0000, 0.0000, 0.0000) 42 O 1.963843 7.743450 24.710448 ( 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 -0.001148 0.000909 21.402313 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196609 1.552912 21.468850 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194960 -0.075303 24.941364 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002859 1.553055 24.673300 ( 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 -0.001028 3.103488 21.401906 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196932 4.629269 21.444289 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195104 3.181778 24.941964 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000880 6.215363 21.495231 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196881 7.802669 21.444557 ( 0.0000, 0.0000, 0.0000) 67 O 3.193889 3.046114 26.619820 ( 0.0000, 0.0000, 0.0000) 68 O 3.195924 0.064382 26.619035 ( 0.0000, 0.0000, 0.0000) 69 O 1.983982 1.553854 24.669677 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003477 7.846657 24.559420 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003234 4.585478 24.558769 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193938 6.216197 24.490209 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:34:47 -3.69 +inf -514.087099 2 1 +4.7793 iter: 2 11:35:50 -2.83 -2.77 -520.021800 3 1 +3.8526 iter: 3 11:36:53 -2.83 -1.67 -513.964712 3 1 +4.5332 iter: 4 11:37:56 -3.29 -2.81 -514.004433 2 1 +4.7131 iter: 5 11:38:59 -3.77 -3.29 -514.004993 2 1 +4.7887 iter: 6 11:40:02 -4.28 -3.70 -513.999474 2 1 +4.8097 iter: 7 11:41:05 -4.89 -3.83 -513.999483 2 1 +4.8290 iter: 8 11:42:08 -5.38 -3.66 -513.999191 2 1 +4.8336 iter: 9 11:43:10 -5.64 -3.72 -514.001244 2 1 +4.8332 iter: 10 11:44:13 -6.18 -4.22 -514.000202 2 1 +4.8334 iter: 11 11:45:16 -6.27 -3.99 -514.001958 2 1 +4.8330 iter: 12 11:46:19 -6.41 -4.27 -514.002440 2 1 +4.8308 iter: 13 11:47:22 -6.69 -4.11 -514.002143 2 1 +4.8326 iter: 14 11:48:25 -6.89 -4.29 -514.000779 2 1 +4.8321 iter: 15 11:49:28 -7.15 -4.51 -514.001379 2 1 +4.8334 iter: 16 11:50:30 -7.40 -4.85 -514.001599 2 1 +4.8336 Converged after 16 iterations. Dipole moment: (-54.436999, -58.547347, -0.253287) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.832220) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004298) 1 O ( 0.000000, 0.000000, 0.024488) 2 O ( 0.000000, 0.000000, -0.015751) 3 O ( 0.000000, 0.000000, -0.015749) 4 O ( 0.000000, 0.000000, -0.009064) 5 O ( 0.000000, 0.000000, 0.005519) 6 O ( 0.000000, 0.000000, -0.001922) 7 O ( 0.000000, 0.000000, -0.001916) 8 O ( 0.000000, 0.000000, 0.050265) 9 O ( 0.000000, 0.000000, -0.006941) 10 O ( 0.000000, 0.000000, -0.002790) 11 O ( 0.000000, 0.000000, -0.002716) 12 O ( 0.000000, 0.000000, 0.182117) 13 O ( 0.000000, 0.000000, 0.009234) 14 O ( 0.000000, 0.000000, -0.004301) 15 O ( 0.000000, 0.000000, 0.024500) 16 O ( 0.000000, 0.000000, -0.016018) 17 O ( 0.000000, 0.000000, -0.016023) 18 O ( 0.000000, 0.000000, -0.009000) 19 O ( 0.000000, 0.000000, 0.005533) 20 O ( 0.000000, 0.000000, -0.001539) 21 O ( 0.000000, 0.000000, -0.001535) 22 O ( 0.000000, 0.000000, 0.050234) 23 O ( 0.000000, 0.000000, -0.007077) 24 O ( 0.000000, 0.000000, -0.003984) 25 O ( 0.000000, 0.000000, -0.004024) 26 O ( 0.000000, 0.000000, 0.182351) 27 O ( 0.000000, 0.000000, 0.037698) 28 O ( 0.000000, 0.000000, 0.037791) 29 O ( 0.000000, 0.000000, -0.008186) 30 O ( 0.000000, 0.000000, 0.021848) 31 O ( 0.000000, 0.000000, -0.016018) 32 O ( 0.000000, 0.000000, -0.016021) 33 O ( 0.000000, 0.000000, -0.002570) 34 O ( 0.000000, 0.000000, -0.000119) 35 O ( 0.000000, 0.000000, -0.001541) 36 O ( 0.000000, 0.000000, -0.001535) 37 O ( 0.000000, 0.000000, 0.023168) 38 O ( 0.000000, 0.000000, 0.035450) 39 O ( 0.000000, 0.000000, -0.004018) 40 O ( 0.000000, 0.000000, -0.004069) 41 O ( 0.000000, 0.000000, 0.037693) 42 O ( 0.000000, 0.000000, 0.037777) 43 O ( 0.000000, 0.000000, 0.142806) 44 O ( 0.000000, 0.000000, 0.142780) 45 O ( 0.000000, 0.000000, 0.141176) 46 Ru ( 0.000000, 0.000000, -0.239161) 47 Ru ( 0.000000, 0.000000, 0.600957) 48 Ru ( 0.000000, 0.000000, -0.088404) 49 Ru ( 0.000000, 0.000000, 0.105189) 50 Ru ( 0.000000, 0.000000, -0.268738) 51 Ru ( 0.000000, 0.000000, 0.096100) 52 Ru ( 0.000000, 0.000000, -0.006452) 53 Ru ( 0.000000, 0.000000, 0.792678) 54 Ru ( 0.000000, 0.000000, -0.239243) 55 Ru ( 0.000000, 0.000000, 0.585335) 56 Ru ( 0.000000, 0.000000, -0.088362) 57 Ru ( 0.000000, 0.000000, 0.064160) 58 Ru ( 0.000000, 0.000000, -0.266995) 59 Ru ( 0.000000, 0.000000, -0.104938) 60 Ru ( 0.000000, 0.000000, -0.006268) 61 Ru ( 0.000000, 0.000000, -0.253428) 62 Ru ( 0.000000, 0.000000, 0.585520) 63 Ru ( 0.000000, 0.000000, -0.070564) 64 Ru ( 0.000000, 0.000000, 0.064035) 65 Ru ( 0.000000, 0.000000, -0.012291) 66 Ru ( 0.000000, 0.000000, -0.104248) 67 O ( 0.000000, 0.000000, -0.022532) 68 O ( 0.000000, 0.000000, -0.022634) 69 O ( 0.000000, 0.000000, 0.009236) 70 Ni ( 0.000000, 0.000000, 0.720818) 71 Ni ( 0.000000, 0.000000, 0.718269) 72 Ni ( 0.000000, 0.000000, 0.804320) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.124653 Potential: -540.634037 External: +0.000000 XC: -384.608695 Entropy (-ST): -1.594819 Local: +23.913889 -------------------------- Free energy: -514.799009 Extrapolated: -514.001599 Dipole-layer corrected work functions: 5.648674, 6.417125 eV Spin contamination: 2.252128 electrons Fermi level: -6.03290 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.21150 0.28548 -5.98979 0.13129 0 338 -6.17870 0.27041 -5.92957 0.08748 0 339 -6.11445 0.23109 -5.92099 0.08206 0 340 -6.06091 0.18986 -5.90349 0.07172 1 337 -6.25478 0.30064 -6.00634 0.14466 1 338 -6.17965 0.27089 -5.90945 0.07513 1 339 -6.14110 0.24896 -5.89884 0.06914 1 340 -6.06508 0.19325 -5.83668 0.04108 No gap Forces in eV/Ang: 0 O -0.00004 0.00592 -0.34085 1 O 0.00024 -0.00948 0.43332 2 O -0.46716 -0.00007 -0.66987 3 O 0.46716 -0.00007 -0.66977 4 O -0.00078 -0.01941 0.00538 5 O 0.00143 0.05914 0.11408 6 O -0.00736 -0.00077 -0.06091 7 O 0.00705 -0.00078 -0.06177 8 O -0.00696 0.01346 0.01449 9 O 0.00301 -0.01554 0.00868 10 O 0.00915 -0.00546 -0.00308 11 O -0.00560 -0.00262 -0.00684 12 O -0.00197 0.00245 0.02597 13 O 0.00424 -0.00062 -0.00444 14 O -0.00001 -0.00782 -0.34101 15 O 0.00022 0.01062 0.43291 16 O -0.46253 -0.00523 -0.66923 17 O 0.46264 -0.00524 -0.66919 18 O -0.00151 0.01219 0.00452 19 O 0.00086 -0.07119 0.11188 20 O -0.04419 -0.00079 -0.05517 21 O 0.04374 -0.00039 -0.05589 22 O -0.00321 0.00776 0.02277 23 O 0.00109 0.01808 0.01318 24 O 0.00063 0.01429 0.00178 25 O -0.00297 0.01431 0.00209 26 O -0.00150 -0.00396 0.02635 27 O 0.01203 -0.01726 0.04351 28 O -0.01336 -0.02005 0.04592 29 O -0.00013 -0.00068 -0.38368 30 O 0.00007 -0.00003 0.40936 31 O -0.46267 0.00515 -0.66929 32 O 0.46273 0.00518 -0.66925 33 O -0.00593 -0.00020 0.00542 34 O 0.00112 -0.00830 0.80647 35 O -0.04433 -0.00078 -0.05561 36 O 0.04390 -0.00125 -0.05631 37 O 0.00256 -0.00403 -0.01248 38 O 0.00220 0.00375 0.06375 39 O -0.00010 -0.01560 0.00363 40 O -0.00223 -0.01599 0.00384 41 O 0.01059 0.02580 0.04267 42 O -0.01676 0.02723 0.04314 43 O 0.00006 0.00471 1.50818 44 O 0.00007 -0.00452 1.50819 45 O 0.00006 0.00024 1.52313 46 Ru 0.00003 -0.00494 1.66046 47 Ru -0.00019 0.00013 -2.46091 48 Ru -0.00059 0.02257 0.30318 49 Ru 0.00015 0.00011 -0.48370 50 Ru -0.00083 0.00213 -0.00929 51 Ru 0.00216 0.00015 0.00205 52 Ru -0.00046 0.03890 -0.00712 53 Ru -0.00280 -0.00066 0.01997 54 Ru 0.00003 0.00482 1.66038 55 Ru -0.00033 0.00618 -2.44733 56 Ru -0.00061 -0.02712 0.30072 57 Ru 0.00064 0.21463 -0.29431 58 Ru 0.00010 -0.00457 -0.00810 59 Ru -0.00133 0.00484 -0.00042 60 Ru -0.00190 -0.04613 -0.00434 61 Ru -0.00001 -0.00002 1.66498 62 Ru -0.00028 -0.00654 -2.44760 63 Ru 0.00011 -0.00036 0.40185 64 Ru 0.00050 -0.21144 -0.29233 65 Ru -0.00172 -0.00152 0.03082 66 Ru -0.00074 -0.00518 -0.00158 67 O -0.01238 0.00359 -0.00717 68 O -0.00999 -0.02475 -0.00755 69 O -0.00883 -0.00351 -0.00040 70 Ni 0.00027 -0.00597 0.00550 71 Ni -0.00012 0.00267 0.00618 72 Ni 0.00084 -0.00568 0.04085 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.196888 -0.009871 20.163675 ( 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 -0.006039 0.125477 23.267134 ( 0.0000, 0.0000, 0.0000) 9 O 3.196837 0.002445 22.725933 ( 0.0000, 0.0000, 0.0000) 10 O 1.263993 1.550840 21.347742 ( 0.0000, 0.0000, 0.0000) 11 O 5.129663 1.551287 21.345133 ( 0.0000, 0.0000, 0.0000) 12 O -0.004869 0.050772 25.744368 ( 0.0000, 0.0000, 0.0000) 13 O 4.407176 1.554059 24.670471 ( 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 3.196976 3.116097 20.163318 ( 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 -0.003357 2.979650 23.266495 ( 0.0000, 0.0000, 0.0000) 23 O 3.197138 3.104484 22.725726 ( 0.0000, 0.0000, 0.0000) 24 O 1.237221 4.659003 21.430753 ( 0.0000, 0.0000, 0.0000) 25 O 5.156112 4.659273 21.427371 ( 0.0000, 0.0000, 0.0000) 26 O -0.005034 3.055214 25.743627 ( 0.0000, 0.0000, 0.0000) 27 O 4.424850 4.681763 24.717435 ( 0.0000, 0.0000, 0.0000) 28 O 1.963973 4.680906 24.717022 ( 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 3.197203 6.216383 20.168691 ( 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 -0.001822 6.215511 23.450922 ( 0.0000, 0.0000, 0.0000) 38 O 3.197291 6.216005 22.566421 ( 0.0000, 0.0000, 0.0000) 39 O 1.237268 7.770656 21.430516 ( 0.0000, 0.0000, 0.0000) 40 O 5.155891 7.770307 21.426993 ( 0.0000, 0.0000, 0.0000) 41 O 4.424150 7.750464 24.717551 ( 0.0000, 0.0000, 0.0000) 42 O 1.963439 7.751245 24.718238 ( 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 -0.001213 0.000644 21.397032 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196923 1.553061 21.466913 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194784 -0.068791 24.949828 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002937 1.553107 24.667039 ( 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 -0.000964 3.103044 21.396551 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196807 4.630353 21.447568 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194862 3.174766 24.950755 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000944 6.215103 21.499599 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196810 7.801482 21.447539 ( 0.0000, 0.0000, 0.0000) 67 O 3.192647 3.032233 26.628969 ( 0.0000, 0.0000, 0.0000) 68 O 3.194460 0.075804 26.627876 ( 0.0000, 0.0000, 0.0000) 69 O 1.984177 1.553661 24.668815 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003421 7.848976 24.559337 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003013 4.582700 24.559269 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194017 6.215764 24.500508 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:52:47 -2.25 +inf -514.272373 3 1 +4.8496 iter: 2 11:53:50 -1.88 -2.32 -550.353844 3 1 +4.5114 iter: 3 11:54:53 -1.97 -1.37 -514.049039 3 1 +3.4241 iter: 4 11:55:56 -2.65 -2.38 -514.014603 3 1 +4.3796 iter: 5 11:56:59 -3.09 -2.83 -514.012322 3 1 +4.6080 iter: 6 11:58:02 -3.44 -3.02 -513.994967 2 1 +4.7578 iter: 7 11:59:05 -3.91 -3.32 -513.996736 2 1 +4.7962 iter: 8 12:00:07 -4.44 -3.41 -514.017833 2 1 +4.7998 iter: 9 12:01:10 -4.92 -3.16 -514.001696 2 1 +4.7955 iter: 10 12:02:13 -5.26 -3.50 -514.000479 2 1 +4.8112 iter: 11 12:03:16 -5.31 -3.64 -513.998127 2 1 +4.8192 iter: 12 12:04:18 -5.31 -3.78 -513.999945 2 1 +4.8134 iter: 13 12:05:21 -5.53 -3.82 -513.997590 2 1 +4.8280 iter: 14 12:06:24 -5.91 -3.72 -513.998042 2 1 +4.8249 iter: 15 12:07:27 -6.19 -3.96 -513.999833 2 1 +4.8266 iter: 16 12:08:30 -6.72 -4.19 -513.998523 2 1 +4.8255 iter: 17 12:09:33 -7.02 -4.07 -513.999025 2 1 +4.8259 iter: 18 12:10:36 -6.78 -4.18 -514.000677 2 1 +4.8237 iter: 19 12:11:39 -6.84 -4.13 -513.999253 2 1 +4.8274 iter: 20 12:12:41 -6.94 -4.23 -513.999173 2 1 +4.8269 iter: 21 12:13:44 -7.02 -4.35 -513.999794 2 1 +4.8286 iter: 22 12:14:47 -7.11 -4.67 -514.000090 2 1 +4.8287 iter: 23 12:15:49 -7.49 -4.71 -513.999747 2 1 +4.8291 Converged after 23 iterations. Dipole moment: (-54.344307, -59.483799, -0.252230) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.824206) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004258) 1 O ( 0.000000, 0.000000, 0.024523) 2 O ( 0.000000, 0.000000, -0.015457) 3 O ( 0.000000, 0.000000, -0.015454) 4 O ( 0.000000, 0.000000, -0.009340) 5 O ( 0.000000, 0.000000, 0.005237) 6 O ( 0.000000, 0.000000, -0.001912) 7 O ( 0.000000, 0.000000, -0.001905) 8 O ( 0.000000, 0.000000, 0.050694) 9 O ( 0.000000, 0.000000, -0.007257) 10 O ( 0.000000, 0.000000, -0.002801) 11 O ( 0.000000, 0.000000, -0.002694) 12 O ( 0.000000, 0.000000, 0.179195) 13 O ( 0.000000, 0.000000, 0.008216) 14 O ( 0.000000, 0.000000, -0.004255) 15 O ( 0.000000, 0.000000, 0.024546) 16 O ( 0.000000, 0.000000, -0.015754) 17 O ( 0.000000, 0.000000, -0.015761) 18 O ( 0.000000, 0.000000, -0.009365) 19 O ( 0.000000, 0.000000, 0.005279) 20 O ( 0.000000, 0.000000, -0.001540) 21 O ( 0.000000, 0.000000, -0.001537) 22 O ( 0.000000, 0.000000, 0.050904) 23 O ( 0.000000, 0.000000, -0.007399) 24 O ( 0.000000, 0.000000, -0.003844) 25 O ( 0.000000, 0.000000, -0.003889) 26 O ( 0.000000, 0.000000, 0.179153) 27 O ( 0.000000, 0.000000, 0.038464) 28 O ( 0.000000, 0.000000, 0.038495) 29 O ( 0.000000, 0.000000, -0.008152) 30 O ( 0.000000, 0.000000, 0.021719) 31 O ( 0.000000, 0.000000, -0.015754) 32 O ( 0.000000, 0.000000, -0.015759) 33 O ( 0.000000, 0.000000, -0.002760) 34 O ( 0.000000, 0.000000, -0.000144) 35 O ( 0.000000, 0.000000, -0.001546) 36 O ( 0.000000, 0.000000, -0.001540) 37 O ( 0.000000, 0.000000, 0.023828) 38 O ( 0.000000, 0.000000, 0.036813) 39 O ( 0.000000, 0.000000, -0.003881) 40 O ( 0.000000, 0.000000, -0.003929) 41 O ( 0.000000, 0.000000, 0.038388) 42 O ( 0.000000, 0.000000, 0.038495) 43 O ( 0.000000, 0.000000, 0.141873) 44 O ( 0.000000, 0.000000, 0.141874) 45 O ( 0.000000, 0.000000, 0.140370) 46 Ru ( 0.000000, 0.000000, -0.234691) 47 Ru ( 0.000000, 0.000000, 0.596794) 48 Ru ( 0.000000, 0.000000, -0.087857) 49 Ru ( 0.000000, 0.000000, 0.104041) 50 Ru ( 0.000000, 0.000000, -0.266596) 51 Ru ( 0.000000, 0.000000, 0.096700) 52 Ru ( 0.000000, 0.000000, -0.007530) 53 Ru ( 0.000000, 0.000000, 0.778419) 54 Ru ( 0.000000, 0.000000, -0.234803) 55 Ru ( 0.000000, 0.000000, 0.580425) 56 Ru ( 0.000000, 0.000000, -0.087635) 57 Ru ( 0.000000, 0.000000, 0.063496) 58 Ru ( 0.000000, 0.000000, -0.264910) 59 Ru ( 0.000000, 0.000000, -0.109299) 60 Ru ( 0.000000, 0.000000, -0.007301) 61 Ru ( 0.000000, 0.000000, -0.249172) 62 Ru ( 0.000000, 0.000000, 0.580436) 63 Ru ( 0.000000, 0.000000, -0.070321) 64 Ru ( 0.000000, 0.000000, 0.063358) 65 Ru ( 0.000000, 0.000000, -0.007129) 66 Ru ( 0.000000, 0.000000, -0.108036) 67 O ( 0.000000, 0.000000, -0.022703) 68 O ( 0.000000, 0.000000, -0.022911) 69 O ( 0.000000, 0.000000, 0.008237) 70 Ni ( 0.000000, 0.000000, 0.712474) 71 Ni ( 0.000000, 0.000000, 0.711403) 72 Ni ( 0.000000, 0.000000, 0.835573) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.599625 Potential: -540.230805 External: +0.000000 XC: -384.483696 Entropy (-ST): -1.599042 Local: +23.914650 -------------------------- Free energy: -514.799268 Extrapolated: -513.999747 Dipole-layer corrected work functions: 5.650233, 6.415478 eV Spin contamination: 2.238917 electrons Fermi level: -6.03286 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20876 0.28436 -5.99431 0.13494 0 338 -6.17857 0.27036 -5.92851 0.08683 0 339 -6.11416 0.23092 -5.92103 0.08211 0 340 -6.06077 0.18978 -5.90378 0.07191 1 337 -6.25233 0.29992 -6.00466 0.14332 1 338 -6.17893 0.27055 -5.90940 0.07513 1 339 -6.13937 0.24789 -5.89897 0.06924 1 340 -6.06278 0.19142 -5.83585 0.04079 No gap Forces in eV/Ang: 0 O -0.00005 0.00584 -0.34193 1 O 0.00031 -0.00873 0.43548 2 O -0.46595 -0.00005 -0.67284 3 O 0.46597 -0.00005 -0.67272 4 O 0.00060 -0.00525 0.00099 5 O 0.00276 0.05081 0.07137 6 O -0.01046 -0.00109 -0.05415 7 O 0.01017 -0.00120 -0.05538 8 O 0.00949 -0.03173 0.00811 9 O 0.00117 -0.01910 0.00997 10 O 0.00490 0.00339 0.00391 11 O -0.00742 0.00329 0.00933 12 O -0.00281 0.01693 0.01698 13 O 0.00853 -0.00295 -0.00194 14 O -0.00003 -0.00850 -0.34170 15 O 0.00027 0.00960 0.43533 16 O -0.46133 -0.00535 -0.67242 17 O 0.46147 -0.00532 -0.67235 18 O -0.00111 0.00115 0.00134 19 O 0.00205 -0.06677 0.07063 20 O -0.04381 0.00163 -0.05591 21 O 0.04322 0.00183 -0.05705 22 O -0.00034 0.04034 0.00697 23 O -0.00085 0.01314 0.00502 24 O -0.00600 -0.00429 0.00162 25 O 0.00341 -0.00545 0.00392 26 O -0.00027 -0.01954 0.02399 27 O 0.02034 0.01521 0.02799 28 O -0.02907 0.01674 0.03330 29 O -0.00019 -0.00067 -0.38294 30 O 0.00023 0.00017 0.41316 31 O -0.46145 0.00522 -0.67243 32 O 0.46153 0.00522 -0.67237 33 O -0.00664 -0.00151 0.00457 34 O 0.00141 -0.00860 0.81564 35 O -0.04411 -0.00326 -0.05621 36 O 0.04355 -0.00348 -0.05732 37 O 0.00314 0.00305 -0.03065 38 O -0.00531 -0.00163 -0.12056 39 O -0.00800 -0.00400 0.00595 40 O 0.00506 -0.00465 0.00694 41 O 0.02100 -0.01427 0.02292 42 O -0.02530 -0.01022 0.02563 43 O 0.00007 0.00393 1.50410 44 O 0.00008 -0.00369 1.50418 45 O 0.00007 0.00030 1.51939 46 Ru 0.00005 -0.00475 1.65584 47 Ru -0.00021 0.00006 -2.46430 48 Ru -0.00084 0.01148 0.31332 49 Ru -0.00038 0.00082 -0.50018 50 Ru -0.00196 -0.00527 0.04631 51 Ru -0.00017 -0.00111 0.04155 52 Ru 0.00012 -0.02313 0.02509 53 Ru -0.00570 -0.00189 0.04674 54 Ru 0.00006 0.00458 1.65567 55 Ru -0.00045 0.00457 -2.44994 56 Ru -0.00066 -0.01595 0.30957 57 Ru 0.00078 0.23404 -0.29423 58 Ru -0.00136 0.01566 0.05428 59 Ru 0.00134 0.00845 0.02215 60 Ru 0.00493 0.02506 0.02777 61 Ru -0.00001 -0.00004 1.66072 62 Ru -0.00037 -0.00482 -2.44984 63 Ru -0.00026 -0.00108 0.42416 64 Ru 0.00065 -0.23064 -0.29229 65 Ru -0.00340 -0.00286 -0.00768 66 Ru 0.00041 -0.00965 0.02208 67 O -0.01073 0.04540 -0.02741 68 O -0.00912 -0.04647 -0.01954 69 O -0.02190 -0.00293 -0.00051 70 Ni -0.00221 0.01970 0.04750 71 Ni -0.00198 -0.00889 0.04159 72 Ni 0.00079 0.00466 0.02642 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ni O O Ni ONi O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.196951 -0.008431 20.163429 ( 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 -0.005275 0.122473 23.270521 ( 0.0000, 0.0000, 0.0000) 9 O 3.196653 0.001372 22.727377 ( 0.0000, 0.0000, 0.0000) 10 O 1.263656 1.551243 21.351350 ( 0.0000, 0.0000, 0.0000) 11 O 5.129852 1.551578 21.349212 ( 0.0000, 0.0000, 0.0000) 12 O -0.005035 0.050188 25.746777 ( 0.0000, 0.0000, 0.0000) 13 O 4.407317 1.554042 24.670536 ( 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 3.196999 3.114744 20.163207 ( 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 -0.003146 2.981918 23.269676 ( 0.0000, 0.0000, 0.0000) 23 O 3.196891 3.105297 22.726531 ( 0.0000, 0.0000, 0.0000) 24 O 1.237119 4.658265 21.430106 ( 0.0000, 0.0000, 0.0000) 25 O 5.156234 4.658498 21.427248 ( 0.0000, 0.0000, 0.0000) 26 O -0.005193 3.055884 25.746118 ( 0.0000, 0.0000, 0.0000) 27 O 4.425272 4.685458 24.713598 ( 0.0000, 0.0000, 0.0000) 28 O 1.963318 4.684693 24.713298 ( 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 3.197155 6.216410 20.167589 ( 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 -0.001891 6.215712 23.446847 ( 0.0000, 0.0000, 0.0000) 38 O 3.197121 6.215966 22.560453 ( 0.0000, 0.0000, 0.0000) 39 O 1.237172 7.771418 21.429967 ( 0.0000, 0.0000, 0.0000) 40 O 5.156055 7.771095 21.426916 ( 0.0000, 0.0000, 0.0000) 41 O 4.424695 7.746446 24.714177 ( 0.0000, 0.0000, 0.0000) 42 O 1.963042 7.747238 24.714959 ( 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 -0.001202 0.000834 21.400106 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196820 1.552966 21.468073 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194842 -0.071670 24.944407 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003008 1.553066 24.671805 ( 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 -0.001001 3.103205 21.399719 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196827 4.630101 21.445929 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194930 3.177682 24.945186 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000973 6.215188 21.497815 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196822 7.801800 21.446032 ( 0.0000, 0.0000, 0.0000) 67 O 3.192938 3.040851 26.623120 ( 0.0000, 0.0000, 0.0000) 68 O 3.194990 0.068100 26.622207 ( 0.0000, 0.0000, 0.0000) 69 O 1.983784 1.553649 24.669223 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003459 7.847506 24.559601 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003157 4.584350 24.559184 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193995 6.215839 24.496661 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:18:06 -2.75 +inf -514.123988 3 1 +4.7761 iter: 2 12:19:09 -2.61 -2.69 -521.888878 3 1 +3.6870 iter: 3 12:20:12 -2.63 -1.62 -513.946981 3 1 +4.4201 iter: 4 12:21:15 -3.15 -3.02 -514.072142 3 1 +4.6440 iter: 5 12:22:18 -3.69 -2.80 -514.030219 3 1 +4.7512 iter: 6 12:23:21 -4.23 -3.13 -514.009216 3 1 +4.7869 iter: 7 12:24:24 -4.73 -3.46 -514.003278 2 1 +4.8175 iter: 8 12:25:27 -4.99 -3.53 -514.001726 2 1 +4.8140 iter: 9 12:26:30 -5.50 -3.73 -514.002577 2 1 +4.8229 iter: 10 12:27:33 -5.82 -3.85 -514.001116 2 1 +4.8226 iter: 11 12:28:36 -5.90 -3.88 -514.005175 2 1 +4.8261 iter: 12 12:29:39 -6.17 -3.70 -514.002681 2 1 +4.8283 iter: 13 12:30:42 -6.11 -3.96 -514.001730 2 1 +4.8300 iter: 14 12:31:45 -6.04 -4.25 -514.001424 2 1 +4.8266 iter: 15 12:32:48 -6.54 -4.22 -514.001763 2 1 +4.8328 iter: 16 12:33:51 -6.78 -4.36 -514.001083 2 1 +4.8323 iter: 17 12:34:54 -7.05 -4.47 -514.002353 2 1 +4.8310 iter: 18 12:35:57 -7.32 -4.23 -514.001490 2 1 +4.8323 iter: 19 12:37:00 -7.45 -4.62 -514.001246 2 1 +4.8336 Converged after 19 iterations. Dipole moment: (-54.368878, -58.867058, -0.253173) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.828574) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004194) 1 O ( 0.000000, 0.000000, 0.024522) 2 O ( 0.000000, 0.000000, -0.015336) 3 O ( 0.000000, 0.000000, -0.015333) 4 O ( 0.000000, 0.000000, -0.009541) 5 O ( 0.000000, 0.000000, 0.005264) 6 O ( 0.000000, 0.000000, -0.001889) 7 O ( 0.000000, 0.000000, -0.001883) 8 O ( 0.000000, 0.000000, 0.050380) 9 O ( 0.000000, 0.000000, -0.007197) 10 O ( 0.000000, 0.000000, -0.002789) 11 O ( 0.000000, 0.000000, -0.002692) 12 O ( 0.000000, 0.000000, 0.179344) 13 O ( 0.000000, 0.000000, 0.008606) 14 O ( 0.000000, 0.000000, -0.004193) 15 O ( 0.000000, 0.000000, 0.024545) 16 O ( 0.000000, 0.000000, -0.015623) 17 O ( 0.000000, 0.000000, -0.015630) 18 O ( 0.000000, 0.000000, -0.009539) 19 O ( 0.000000, 0.000000, 0.005301) 20 O ( 0.000000, 0.000000, -0.001525) 21 O ( 0.000000, 0.000000, -0.001522) 22 O ( 0.000000, 0.000000, 0.050561) 23 O ( 0.000000, 0.000000, -0.007351) 24 O ( 0.000000, 0.000000, -0.003866) 25 O ( 0.000000, 0.000000, -0.003903) 26 O ( 0.000000, 0.000000, 0.179359) 27 O ( 0.000000, 0.000000, 0.038424) 28 O ( 0.000000, 0.000000, 0.038477) 29 O ( 0.000000, 0.000000, -0.008113) 30 O ( 0.000000, 0.000000, 0.021743) 31 O ( 0.000000, 0.000000, -0.015623) 32 O ( 0.000000, 0.000000, -0.015627) 33 O ( 0.000000, 0.000000, -0.002876) 34 O ( 0.000000, 0.000000, -0.000239) 35 O ( 0.000000, 0.000000, -0.001531) 36 O ( 0.000000, 0.000000, -0.001525) 37 O ( 0.000000, 0.000000, 0.023857) 38 O ( 0.000000, 0.000000, 0.036730) 39 O ( 0.000000, 0.000000, -0.003897) 40 O ( 0.000000, 0.000000, -0.003937) 41 O ( 0.000000, 0.000000, 0.038358) 42 O ( 0.000000, 0.000000, 0.038465) 43 O ( 0.000000, 0.000000, 0.141529) 44 O ( 0.000000, 0.000000, 0.141534) 45 O ( 0.000000, 0.000000, 0.139949) 46 Ru ( 0.000000, 0.000000, -0.232790) 47 Ru ( 0.000000, 0.000000, 0.595854) 48 Ru ( 0.000000, 0.000000, -0.087791) 49 Ru ( 0.000000, 0.000000, 0.103649) 50 Ru ( 0.000000, 0.000000, -0.265646) 51 Ru ( 0.000000, 0.000000, 0.096691) 52 Ru ( 0.000000, 0.000000, -0.007371) 53 Ru ( 0.000000, 0.000000, 0.777243) 54 Ru ( 0.000000, 0.000000, -0.232928) 55 Ru ( 0.000000, 0.000000, 0.579191) 56 Ru ( 0.000000, 0.000000, -0.087521) 57 Ru ( 0.000000, 0.000000, 0.063077) 58 Ru ( 0.000000, 0.000000, -0.264100) 59 Ru ( 0.000000, 0.000000, -0.112274) 60 Ru ( 0.000000, 0.000000, -0.007137) 61 Ru ( 0.000000, 0.000000, -0.247224) 62 Ru ( 0.000000, 0.000000, 0.579171) 63 Ru ( 0.000000, 0.000000, -0.070076) 64 Ru ( 0.000000, 0.000000, 0.062955) 65 Ru ( 0.000000, 0.000000, -0.005018) 66 Ru ( 0.000000, 0.000000, -0.110929) 67 O ( 0.000000, 0.000000, -0.022876) 68 O ( 0.000000, 0.000000, -0.023077) 69 O ( 0.000000, 0.000000, 0.008628) 70 Ni ( 0.000000, 0.000000, 0.712124) 71 Ni ( 0.000000, 0.000000, 0.711402) 72 Ni ( 0.000000, 0.000000, 0.838878) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.626212 Potential: -540.223285 External: +0.000000 XC: -384.515458 Entropy (-ST): -1.598597 Local: +23.910583 -------------------------- Free energy: -514.800545 Extrapolated: -514.001246 Dipole-layer corrected work functions: 5.649730, 6.417835 eV Spin contamination: 2.236020 electrons Fermi level: -6.03378 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.21101 0.28491 -5.99383 0.13381 0 338 -6.17939 0.27031 -5.92926 0.08671 0 339 -6.11538 0.23113 -5.92237 0.08237 0 340 -6.06083 0.18907 -5.90455 0.07182 1 337 -6.25493 0.30042 -6.00713 0.14458 1 338 -6.17993 0.27059 -5.91064 0.07531 1 339 -6.14161 0.24872 -5.90001 0.06930 1 340 -6.06502 0.19249 -5.83731 0.04098 No gap Forces in eV/Ang: 0 O -0.00005 0.00652 -0.34330 1 O 0.00028 -0.00938 0.43284 2 O -0.46830 -0.00006 -0.67068 3 O 0.46832 -0.00005 -0.67057 4 O 0.00002 -0.00949 0.00464 5 O 0.00186 0.05650 0.10661 6 O -0.00955 -0.00097 -0.05779 7 O 0.00928 -0.00106 -0.05900 8 O -0.00159 0.01982 0.00536 9 O 0.00232 -0.00961 -0.00833 10 O 0.00290 -0.00166 -0.00958 11 O -0.00161 0.00013 -0.01194 12 O -0.00230 -0.00401 0.01423 13 O 0.00070 -0.00125 0.00521 14 O -0.00002 -0.00888 -0.34327 15 O 0.00026 0.01041 0.43253 16 O -0.46371 -0.00522 -0.67019 17 O 0.46383 -0.00521 -0.67013 18 O -0.00094 0.00439 0.00360 19 O 0.00128 -0.07086 0.10565 20 O -0.04476 0.00063 -0.05621 21 O 0.04422 0.00075 -0.05753 22 O -0.00293 -0.00529 0.01229 23 O 0.00058 0.00870 -0.00690 24 O -0.00052 0.00412 0.00253 25 O -0.00161 0.00371 0.00169 26 O -0.00086 0.00223 0.01507 27 O 0.00870 -0.01607 0.03507 28 O -0.01782 -0.01635 0.04137 29 O -0.00016 -0.00068 -0.38343 30 O 0.00025 0.00006 0.40953 31 O -0.46381 0.00512 -0.67023 32 O 0.46388 0.00512 -0.67017 33 O -0.00476 -0.00062 0.00628 34 O 0.00081 -0.00853 0.80343 35 O -0.04490 -0.00233 -0.05671 36 O 0.04441 -0.00244 -0.05794 37 O 0.00339 0.00003 0.00413 38 O -0.00231 0.00259 -0.02276 39 O -0.00222 -0.00839 0.00497 40 O -0.00048 -0.00900 0.00395 41 O 0.00894 0.02257 0.03301 42 O -0.01996 0.02293 0.03719 43 O 0.00007 0.00434 1.50690 44 O 0.00008 -0.00408 1.50691 45 O 0.00006 0.00027 1.52222 46 Ru 0.00004 -0.00502 1.66226 47 Ru -0.00021 0.00009 -2.46467 48 Ru -0.00077 0.01576 0.30767 49 Ru -0.00020 0.00067 -0.48870 50 Ru -0.00154 0.00273 0.01190 51 Ru 0.00012 -0.00275 0.01894 52 Ru -0.00188 -0.01232 -0.00158 53 Ru -0.00424 -0.00015 -0.00427 54 Ru 0.00004 0.00487 1.66214 55 Ru -0.00042 0.00549 -2.45023 56 Ru -0.00070 -0.02082 0.30508 57 Ru 0.00070 0.22712 -0.29407 58 Ru -0.00102 0.00188 0.01416 59 Ru 0.00009 -0.00692 0.00130 60 Ru -0.00036 0.01115 -0.00241 61 Ru -0.00001 -0.00004 1.66690 62 Ru -0.00035 -0.00580 -2.45025 63 Ru -0.00040 -0.00067 0.40672 64 Ru 0.00058 -0.22400 -0.29226 65 Ru -0.00180 -0.00237 -0.00963 66 Ru -0.00006 0.00682 0.00119 67 O -0.01563 0.01174 0.02671 68 O -0.01363 -0.01963 0.02544 69 O -0.00554 -0.00186 0.00615 70 Ni -0.00123 0.01248 0.03529 71 Ni -0.00100 -0.00829 0.03273 72 Ni 0.00004 0.00118 0.02010 Writing to Ni-ABC12-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 17.023 17.022 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 363.407 363.407 0.9% | Hamiltonian: 15.434 0.009 0.0% | Atomic: 0.013 0.013 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.014 0.014 0.0% | Communicate: 7.255 7.255 0.0% | Hartree integrate/restrict: 0.169 0.169 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.850 1.341 0.0% | Communicate bwd 0: 0.458 0.458 0.0% | Communicate bwd 1: 0.533 0.533 0.0% | Communicate fwd 0: 0.415 0.415 0.0% | Communicate fwd 1: 0.528 0.528 0.0% | fft: 0.266 0.266 0.0% | fft2: 0.310 0.310 0.0% | XC 3D grid: 4.110 4.110 0.0% | vbar: 0.014 0.014 0.0% | LCAO initialization: 49.113 4.144 0.0% | LCAO eigensolver: 21.977 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.575 6.575 0.0% | Orbital Layouts: 15.303 15.303 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.077 0.077 0.0% | LCAO to grid: 19.603 19.603 0.0% | Set positions (LCAO WFS): 3.389 2.668 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: 0.382 0.382 0.0% | mktci: 0.333 0.333 0.0% | Redistribute: 0.033 0.033 0.0% | SCF-cycle: 39872.175 95.530 0.2% | Davidson: 39137.178 6849.178 16.5% |------| Apply hamiltonian: 1051.169 1051.169 2.5% || Subspace diag: 5653.633 0.402 0.0% | calc_h_matrix: 2224.130 1493.891 3.6% || Apply hamiltonian: 730.238 730.238 1.8% || diagonalize: 452.323 452.323 1.1% | rotate_psi: 2976.778 2976.778 7.2% |--| calc. matrices: 16257.175 11718.841 28.3% |----------| Apply hamiltonian: 4538.334 4538.334 10.9% |---| diagonalize: 3440.295 3440.295 8.3% |--| rotate_psi: 5885.727 5885.727 14.2% |-----| Density: 85.195 0.020 0.0% | Atomic density matrices: 12.698 12.698 0.0% | Mix: 4.669 4.669 0.0% | Multipole moments: 0.757 0.757 0.0% | Pseudo density: 67.050 67.032 0.2% | Symmetrize density: 0.018 0.018 0.0% | Hamiltonian: 413.029 0.239 0.0% | Atomic: 0.347 0.341 0.0% | XC Correction: 0.005 0.005 0.0% | Calculate atomic Hamiltonians: 0.373 0.373 0.0% | Communicate: 192.839 192.839 0.5% | Hartree integrate/restrict: 4.556 4.556 0.0% | Poisson: 103.887 36.560 0.1% | Communicate bwd 0: 12.442 12.442 0.0% | Communicate bwd 1: 14.022 14.022 0.0% | Communicate fwd 0: 11.254 11.254 0.0% | Communicate fwd 1: 14.031 14.031 0.0% | fft: 7.343 7.343 0.0% | fft2: 8.234 8.234 0.0% | XC 3D grid: 110.421 110.421 0.3% | vbar: 0.367 0.367 0.0% | Orthonormalize: 141.244 0.032 0.0% | calc_s_matrix: 24.840 24.840 0.1% | inverse-cholesky: 63.165 63.165 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 53.203 53.203 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1135.707 1135.707 2.7% || ------------------------------------------------------------------- Total: 41452.893 100.0% Memory usage: 498.50 MiB Date: Tue Jun 14 12:37:19 2022