___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node496.cluster Date: Mon Jun 13 22:54:42 2022 Arch: x86_64 Pid: 11880 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: -2814583.819745 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: 79.75 MiB Calculator: 233.91 MiB Density: 6.62 MiB Arrays: 2.10 MiB Localized functions: 3.94 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: 225.46 MiB Arrays psit_nG: 147.66 MiB Eigensolver: 76.73 MiB Projections: 0.52 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: 74 Number of atomic orbitals: 1340 Number of bands in calculation: 420 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 420 bands from LCAO basis set O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197344 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 -0.003805 6.214376 25.709118 ( 0.0000, 0.0000, 0.0000) 42 O 4.409553 7.732599 24.577660 ( 0.0000, 0.0000, 0.0000) 43 O 1.978765 7.735330 24.574879 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000846 -0.004224 21.439639 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196988 1.551550 21.458774 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194183 -0.040978 24.854392 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003532 1.552595 24.740909 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000920 3.109080 21.438455 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196243 4.655461 21.446016 ( 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 Ru 3.193269 6.213446 24.933443 ( 0.0000, 0.0000, 0.0000) 68 O 3.181168 6.200927 26.608253 ( 0.0000, 0.0000, 0.0000) 69 O 3.199164 -0.043483 26.545231 ( 0.0000, 0.0000, 0.0000) 70 O 1.982337 1.552067 24.662754 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003656 7.731216 24.575308 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003848 4.697269 24.573657 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193349 3.143284 24.852528 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:56:45 +0.45 +inf -665.289905 3 1 +0.0783 iter: 2 22:57:45 -0.03 -1.08 -853.148915 37 1 +0.0744 iter: 3 22:58:45 -0.07 -0.96 -771.497094 36 1 +3.9453 iter: 4 22:59:44 -0.76 -0.90 -565.738182 3 1 +0.2681 iter: 5 23:00:44 -0.46 -1.24 -684.391797 36 1 +3.4246 iter: 6 23:01:43 -0.69 -1.06 -534.799041 33 1 +2.8959 iter: 7 23:02:43 -0.87 -1.34 -593.084551 37 1 +4.7093 iter: 8 23:03:43 -1.56 -1.20 -547.568607 4 1 +7.4234 iter: 9 23:04:42 -1.41 -1.32 -520.904769 4 1 +2.7897 iter: 10 23:05:42 -1.92 -1.50 -521.404389 3 1 +4.1742 iter: 11 23:06:41 -2.21 -1.50 -519.662632 3 1 +4.2693 iter: 12 23:07:41 -2.05 -1.54 -521.200389 37 1 +3.4152 iter: 13 23:08:40 -1.93 -1.53 -527.255691 37 1 +2.8993 iter: 14 23:09:40 -1.88 -1.44 -525.253421 4 1 +5.1307 iter: 15 23:10:40 -1.82 -1.51 -519.352848 4 1 +2.5002 iter: 16 23:11:40 -2.57 -1.66 -518.193065 3 1 +2.8269 iter: 17 23:12:39 -2.34 -1.70 -521.036000 4 1 +3.8741 iter: 18 23:13:39 -2.27 -1.63 -520.138582 34 1 +4.9096 iter: 19 23:14:39 -1.99 -1.71 -519.808265 4 1 +3.5985 iter: 20 23:15:39 -2.22 -1.88 -518.131153 4 1 +3.2873 iter: 21 23:16:38 -2.43 -1.99 -518.534261 3 1 +3.2397 iter: 22 23:17:38 -2.59 -2.14 -518.454918 3 1 +3.4811 iter: 23 23:18:37 -2.75 -2.32 -519.551305 3 1 +2.9289 iter: 24 23:19:37 -2.81 -1.95 -518.252015 4 1 +2.6280 iter: 25 23:20:36 -3.42 -2.33 -518.136034 3 1 +2.6505 iter: 26 23:21:36 -3.89 -2.49 -518.089726 2 1 +2.6433 iter: 27 23:22:36 -4.00 -2.54 -518.062387 2 1 +2.6569 iter: 28 23:23:36 -3.72 -2.56 -518.135834 3 1 +2.8498 iter: 29 23:24:36 -3.91 -2.47 -518.056068 3 1 +2.8905 iter: 30 23:25:36 -3.98 -2.64 -518.169567 3 1 +2.9741 iter: 31 23:26:36 -4.08 -2.47 -518.122082 3 1 +3.0559 iter: 32 23:27:36 -4.52 -2.56 -518.123562 3 1 +3.0767 iter: 33 23:28:36 -4.19 -2.54 -518.093773 3 1 +3.0686 iter: 34 23:29:36 -3.73 -2.60 -518.076480 3 1 +2.9097 iter: 35 23:30:36 -3.53 -2.49 -518.234778 3 1 +3.0320 iter: 36 23:31:36 -3.86 -2.41 -518.237068 3 1 +3.1705 iter: 37 23:32:36 -4.16 -2.42 -518.183885 3 1 +3.2691 iter: 38 23:33:36 -4.28 -2.48 -518.142540 3 1 +3.2955 iter: 39 23:34:36 -4.65 -2.52 -518.138148 3 1 +3.3056 iter: 40 23:35:36 -3.63 -2.51 -518.128668 3 1 +3.1467 iter: 41 23:36:36 -3.52 -2.39 -518.033414 3 1 +2.9424 iter: 42 23:37:36 -3.64 -2.72 -518.127067 3 1 +2.9802 iter: 43 23:38:36 -4.37 -2.53 -518.064744 3 1 +2.9658 iter: 44 23:39:36 -4.78 -2.68 -518.054937 3 1 +2.8879 iter: 45 23:40:36 -4.87 -2.69 -518.051295 2 1 +2.8136 iter: 46 23:41:36 -4.66 -2.71 -518.052221 3 1 +2.7103 iter: 47 23:42:36 -4.52 -2.73 -518.071399 2 1 +2.6466 iter: 48 23:43:36 -4.38 -2.69 -518.074492 3 1 +2.6439 iter: 49 23:44:36 -4.07 -2.67 -518.076907 3 1 +2.7162 iter: 50 23:45:36 -4.57 -2.72 -518.080855 3 1 +2.7552 iter: 51 23:46:36 -4.57 -2.69 -518.055228 3 1 +2.7449 iter: 52 23:47:36 -4.77 -2.77 -518.102676 2 1 +2.7390 iter: 53 23:48:36 -4.83 -2.64 -518.079291 3 1 +2.6829 iter: 54 23:49:36 -4.57 -2.72 -518.053659 3 1 +2.7053 iter: 55 23:50:36 -4.03 -2.79 -518.060726 3 1 +2.6994 iter: 56 23:51:36 -4.27 -2.86 -518.088633 3 1 +2.7683 iter: 57 23:52:36 -4.34 -2.81 -518.103540 3 1 +2.7848 iter: 58 23:53:36 -4.30 -2.71 -518.051714 3 1 +2.8093 iter: 59 23:54:36 -4.17 -2.77 -518.040265 3 1 +2.7439 iter: 60 23:55:36 -4.14 -2.86 -518.089995 3 1 +2.6940 iter: 61 23:56:36 -4.56 -2.74 -518.064467 2 1 +2.6786 iter: 62 23:57:37 -5.14 -2.85 -518.064377 2 1 +2.6644 iter: 63 23:58:37 -5.34 -2.85 -518.071771 2 1 +2.6474 iter: 64 23:59:36 -5.51 -2.82 -518.068529 3 1 +2.6394 iter: 65 00:00:36 -4.78 -2.80 -518.053474 3 1 +2.5885 iter: 66 00:01:36 -4.75 -2.89 -518.084742 3 1 +2.6411 iter: 67 00:02:36 -5.13 -2.80 -518.071146 2 1 +2.6749 iter: 68 00:03:36 -5.10 -2.86 -518.069626 2 1 +2.6790 iter: 69 00:04:36 -4.59 -2.86 -518.059758 3 1 +2.6006 iter: 70 00:05:36 -4.43 -3.01 -518.082948 3 1 +2.5990 iter: 71 00:06:36 -4.67 -2.80 -518.068504 3 1 +2.6052 iter: 72 00:07:36 -4.35 -2.98 -518.065478 3 1 +2.5536 iter: 73 00:08:36 -4.70 -3.14 -518.082315 3 1 +2.5837 iter: 74 00:09:36 -4.81 -2.94 -518.072195 3 1 +2.5258 iter: 75 00:10:36 -4.67 -3.18 -518.078181 3 1 +2.4456 iter: 76 00:11:36 -4.87 -3.10 -518.079414 2 1 +2.4105 iter: 77 00:12:36 -5.02 -3.25 -518.077484 3 1 +2.4248 iter: 78 00:13:36 -5.23 -3.20 -518.075081 3 1 +2.4002 iter: 79 00:14:36 -5.42 -3.16 -518.076976 2 1 +2.3696 iter: 80 00:15:36 -4.62 -3.18 -518.089035 3 1 +2.3262 iter: 81 00:16:36 -4.70 -3.31 -518.093387 2 1 +2.3474 iter: 82 00:17:36 -4.86 -3.11 -518.093954 2 1 +2.2863 iter: 83 00:18:36 -4.97 -3.28 -518.099301 2 1 +2.2393 iter: 84 00:19:36 -4.91 -3.33 -518.104878 2 1 +2.1881 iter: 85 00:20:36 -5.10 -3.50 -518.106388 3 1 +2.1495 iter: 86 00:21:36 -5.18 -3.42 -518.109540 3 1 +2.1364 iter: 87 00:22:36 -4.86 -3.70 -518.130078 3 1 +2.0922 iter: 88 00:23:36 -4.97 -3.03 -518.110847 3 1 +2.1208 iter: 89 00:24:36 -5.75 -4.04 -518.111878 2 1 +2.1228 iter: 90 00:25:36 -5.86 -3.95 -518.110987 2 1 +2.1259 iter: 91 00:26:36 -6.09 -4.06 -518.113274 2 1 +2.1205 iter: 92 00:27:36 -6.17 -4.22 -518.113860 2 1 +2.1106 iter: 93 00:28:35 -6.21 -4.21 -518.114987 2 1 +2.1031 iter: 94 00:29:35 -6.31 -4.19 -518.115466 2 1 +2.1014 iter: 95 00:30:34 -6.44 -4.16 -518.114105 2 1 +2.1117 iter: 96 00:31:34 -6.59 -4.18 -518.116285 2 1 +2.1020 iter: 97 00:32:34 -5.86 -4.07 -518.119884 2 1 +2.0753 iter: 98 00:33:33 -5.85 -4.16 -518.120625 2 1 +2.0718 iter: 99 00:34:33 -6.09 -4.18 -518.118725 2 1 +2.0788 iter: 100 00:35:32 -5.75 -4.08 -518.124256 2 1 +2.0505 iter: 101 00:36:31 -5.87 -4.07 -518.123991 2 1 +2.0552 iter: 102 00:37:31 -6.05 -4.14 -518.124686 2 1 +2.0538 iter: 103 00:38:30 -5.98 -4.03 -518.120436 2 1 +2.0752 iter: 104 00:39:30 -6.31 -4.11 -518.122452 2 1 +2.0686 iter: 105 00:40:30 -6.33 -3.96 -518.123945 2 1 +2.0539 iter: 106 00:41:29 -5.84 -3.85 -518.127484 2 1 +2.0357 iter: 107 00:42:29 -5.64 -3.77 -518.130168 2 1 +2.0289 iter: 108 00:43:29 -5.32 -3.79 -518.136336 2 1 +2.0166 iter: 109 00:44:28 -5.23 -3.96 -518.131154 2 1 +2.0628 iter: 110 00:45:28 -6.07 -4.13 -518.132997 2 1 +2.0619 iter: 111 00:46:28 -5.82 -4.18 -518.136743 2 1 +2.0524 iter: 112 00:47:27 -6.00 -4.18 -518.136398 2 1 +2.0657 iter: 113 00:48:27 -5.93 -4.19 -518.138900 2 1 +2.0583 iter: 114 00:49:27 -5.88 -4.14 -518.140240 2 1 +2.0628 iter: 115 00:50:27 -5.97 -4.14 -518.142042 2 1 +2.0704 iter: 116 00:51:26 -6.22 -4.15 -518.141464 2 1 +2.0811 iter: 117 00:52:26 -5.53 -4.11 -518.147800 2 1 +2.0667 iter: 118 00:53:26 -5.34 -4.06 -518.151379 2 1 +2.0704 iter: 119 00:54:26 -5.56 -4.21 -518.151782 2 1 +2.0783 iter: 120 00:55:25 -5.83 -4.01 -518.150259 2 1 +2.0878 iter: 121 00:56:25 -5.56 -3.98 -518.144219 2 1 +2.1148 iter: 122 00:57:24 -5.81 -3.92 -518.144872 2 1 +2.1216 iter: 123 00:58:24 -5.39 -3.97 -518.152868 2 1 +2.1256 iter: 124 00:59:23 -5.60 -4.02 -518.150085 2 1 +2.1368 iter: 125 01:00:22 -5.72 -4.09 -518.154609 2 1 +2.1445 iter: 126 01:01:22 -5.23 -3.97 -518.161207 2 1 +2.1515 iter: 127 01:02:21 -5.32 -3.95 -518.162364 2 1 +2.1682 iter: 128 01:03:21 -5.61 -3.92 -518.160617 2 1 +2.1748 iter: 129 01:04:21 -5.32 -3.90 -518.152004 2 1 +2.1751 iter: 130 01:05:20 -5.05 -4.01 -518.146538 2 1 +2.1456 iter: 131 01:06:20 -5.13 -3.52 -518.150744 2 1 +2.1370 iter: 132 01:07:20 -5.59 -4.15 -518.151488 2 1 +2.1405 iter: 133 01:08:20 -6.23 -3.94 -518.151549 2 1 +2.1355 iter: 134 01:09:19 -6.20 -4.00 -518.153856 2 1 +2.1305 iter: 135 01:10:19 -4.97 -4.00 -518.164210 2 1 +2.1263 iter: 136 01:11:19 -5.08 -4.05 -518.168108 2 1 +2.1422 iter: 137 01:12:19 -5.22 -3.69 -518.170027 2 1 +2.1661 iter: 138 01:13:19 -5.22 -4.10 -518.163582 2 1 +2.1867 iter: 139 01:14:19 -5.42 -4.00 -518.160383 2 1 +2.1821 iter: 140 01:15:19 -5.83 -4.00 -518.159846 2 1 +2.1736 iter: 141 01:16:19 -4.51 -4.01 -518.175562 2 1 +2.1652 iter: 142 01:17:19 -4.75 -3.94 -518.183875 2 1 +2.1930 iter: 143 01:18:18 -5.05 -3.57 -518.182562 2 1 +2.2237 iter: 144 01:19:17 -5.41 -4.06 -518.182827 2 1 +2.2296 iter: 145 01:20:17 -5.78 -3.98 -518.183892 2 1 +2.2358 iter: 146 01:21:16 -5.85 -3.95 -518.186174 2 1 +2.2353 iter: 147 01:22:16 -5.39 -3.95 -518.181208 2 1 +2.2617 iter: 148 01:23:16 -5.34 -3.92 -518.178859 2 1 +2.2669 iter: 149 01:24:15 -5.14 -3.95 -518.170395 2 1 +2.2601 iter: 150 01:25:15 -4.91 -3.54 -518.162225 2 1 +2.2608 iter: 151 01:26:14 -5.02 -3.60 -518.159569 2 1 +2.2472 iter: 152 01:27:14 -5.25 -3.63 -518.166310 3 1 +2.2431 iter: 153 01:28:14 -5.53 -3.99 -518.160088 3 1 +2.2627 iter: 154 01:29:14 -5.43 -4.06 -518.156756 2 1 +2.2668 iter: 155 01:30:14 -5.68 -4.06 -518.156074 2 1 +2.2581 iter: 156 01:31:14 -5.92 -4.23 -518.156577 2 1 +2.2356 iter: 157 01:32:14 -6.22 -4.18 -518.157988 2 1 +2.2266 iter: 158 01:33:13 -6.10 -3.97 -518.155864 3 1 +2.2521 iter: 159 01:34:13 -6.28 -4.09 -518.156150 2 1 +2.2444 iter: 160 01:35:13 -6.38 -4.16 -518.156443 2 1 +2.2581 iter: 161 01:36:12 -6.26 -3.80 -518.157127 2 1 +2.2616 iter: 162 01:37:12 -6.72 -4.21 -518.157418 2 1 +2.2625 iter: 163 01:38:11 -6.80 -4.21 -518.156012 2 1 +2.2617 iter: 164 01:39:11 -6.34 -4.25 -518.158926 2 1 +2.2644 iter: 165 01:40:10 -5.61 -4.26 -518.165160 2 1 +2.2939 iter: 166 01:41:10 -5.53 -4.08 -518.163640 2 1 +2.2756 iter: 167 01:42:10 -5.87 -3.57 -518.162988 2 1 +2.2793 iter: 168 01:43:10 -5.92 -4.17 -518.161517 2 1 +2.3352 iter: 169 01:44:09 -5.89 -4.20 -518.165695 2 1 +2.3760 iter: 170 01:45:09 -5.64 -4.08 -518.170333 2 1 +2.4184 iter: 171 01:46:09 -5.26 -4.38 -518.178002 2 1 +2.4816 iter: 172 01:47:09 -5.02 -4.32 -518.185408 2 1 +2.5606 iter: 173 01:48:09 -5.09 -4.37 -518.178790 2 1 +2.5156 iter: 174 01:49:09 -5.61 -4.13 -518.184055 2 1 +2.5703 iter: 175 01:50:09 -5.83 -4.26 -518.184436 2 1 +2.5990 iter: 176 01:51:08 -5.47 -4.14 -518.190765 2 1 +2.6640 iter: 177 01:52:08 -5.21 -4.03 -518.196188 2 1 +2.7072 iter: 178 01:53:08 -5.05 -4.16 -518.185266 2 1 +2.6553 iter: 179 01:54:07 -5.25 -4.00 -518.181592 2 1 +2.5714 iter: 180 01:55:07 -5.45 -4.05 -518.180748 2 1 +2.5095 iter: 181 01:56:07 -4.89 -4.09 -518.194202 2 1 +2.6476 iter: 182 01:57:07 -4.87 -4.23 -518.201229 2 1 +2.6921 iter: 183 01:58:07 -4.91 -4.04 -518.205586 2 1 +2.6965 iter: 184 01:59:07 -5.07 -4.06 -518.199344 2 1 +2.6781 iter: 185 02:00:06 -5.68 -3.96 -518.203069 2 1 +2.6775 iter: 186 02:01:06 -5.68 -3.97 -518.206039 2 1 +2.7471 iter: 187 02:02:06 -5.53 -4.10 -518.209075 2 1 +2.7937 iter: 188 02:03:06 -4.77 -4.05 -518.216758 3 1 +2.8795 iter: 189 02:04:06 -4.78 -4.11 -518.220984 2 1 +2.9666 iter: 190 02:05:06 -4.95 -3.97 -518.220965 2 1 +2.8480 iter: 191 02:06:06 -5.04 -3.78 -518.219936 2 1 +2.9218 iter: 192 02:07:06 -5.63 -3.75 -518.221776 2 1 +2.9430 iter: 193 02:08:06 -6.07 -3.85 -518.220995 2 1 +2.9332 iter: 194 02:09:06 -4.96 -3.71 -518.223414 3 1 +3.0788 iter: 195 02:10:05 -5.19 -4.07 -518.225273 2 1 +3.1337 iter: 196 02:11:06 -4.93 -3.57 -518.224977 2 1 +3.1516 iter: 197 02:12:06 -4.83 -4.05 -518.224406 2 1 +3.1482 iter: 198 02:13:08 -5.54 -3.88 -518.225170 2 1 +3.1542 iter: 199 02:14:11 -5.57 -3.98 -518.223942 2 1 +3.1394 iter: 200 02:15:10 -4.72 -3.97 -518.223528 3 1 +3.1417 iter: 201 02:16:10 -5.23 -3.80 -518.226155 2 1 +3.1659 iter: 202 02:17:10 -5.22 -3.86 -518.225762 2 1 +3.1520 iter: 203 02:18:09 -5.36 -3.96 -518.226773 3 1 +3.1704 iter: 204 02:19:09 -5.62 -3.90 -518.225499 3 1 +3.1679 iter: 205 02:20:09 -5.70 -3.88 -518.225343 2 1 +3.1624 iter: 206 02:21:09 -5.97 -3.92 -518.226606 2 1 +3.1339 iter: 207 02:22:08 -5.75 -3.81 -518.227865 2 1 +3.0707 iter: 208 02:23:08 -5.75 -4.32 -518.227865 2 1 +3.0454 iter: 209 02:24:08 -6.19 -4.24 -518.227631 2 1 +3.0365 iter: 210 02:25:07 -6.59 -4.32 -518.227369 2 1 +3.0394 iter: 211 02:26:07 -6.38 -4.27 -518.227774 2 1 +3.0140 iter: 212 02:27:07 -6.43 -4.32 -518.227590 2 1 +3.0065 iter: 213 02:28:07 -6.43 -4.19 -518.226998 2 1 +3.0343 iter: 214 02:29:06 -6.24 -4.37 -518.226687 2 1 +3.0558 iter: 215 02:30:06 -6.26 -4.46 -518.227607 2 1 +3.0273 iter: 216 02:31:05 -6.63 -4.43 -518.227444 2 1 +3.0269 iter: 217 02:32:05 -6.70 -4.28 -518.227504 2 1 +3.0156 iter: 218 02:33:05 -7.03 -4.32 -518.227402 2 1 +3.0217 iter: 219 02:34:05 -6.99 -4.48 -518.227480 2 1 +3.0390 iter: 220 02:35:05 -6.79 -4.34 -518.227900 2 1 +3.0269 iter: 221 02:36:05 -6.56 -4.54 -518.228042 2 1 +3.0164 iter: 222 02:37:05 -6.16 -4.56 -518.228358 2 1 +3.0021 iter: 223 02:38:05 -6.50 -4.46 -518.227954 2 1 +3.0019 iter: 224 02:39:05 -6.85 -4.59 -518.227747 2 1 +3.0010 iter: 225 02:40:05 -7.27 -4.55 -518.227919 2 1 +2.9920 iter: 226 02:41:05 -7.07 -4.51 -518.227666 2 1 +3.0002 iter: 227 02:42:05 -7.09 -4.36 -518.227926 2 1 +3.0001 iter: 228 02:43:05 -6.13 -4.26 -518.228450 2 1 +2.9809 iter: 229 02:44:05 -5.93 -4.33 -518.227891 2 1 +2.9637 iter: 230 02:45:05 -6.09 -4.58 -518.227649 2 1 +2.9582 iter: 231 02:46:05 -6.45 -4.52 -518.227555 2 1 +2.9567 iter: 232 02:47:05 -6.67 -4.49 -518.227442 2 1 +2.9529 iter: 233 02:48:05 -6.41 -4.34 -518.227425 2 1 +2.9543 iter: 234 02:49:05 -6.54 -4.24 -518.227808 2 1 +2.9533 iter: 235 02:50:05 -6.04 -4.10 -518.227306 2 1 +2.9563 iter: 236 02:51:06 -5.78 -4.56 -518.226620 2 1 +2.9408 iter: 237 02:52:05 -5.94 -4.26 -518.226284 2 1 +2.9354 iter: 238 02:53:05 -6.16 -4.37 -518.226791 2 1 +2.9434 iter: 239 02:54:05 -5.97 -4.21 -518.226992 2 1 +2.9667 iter: 240 02:55:05 -6.38 -4.37 -518.227381 2 1 +2.9750 iter: 241 02:56:06 -6.74 -4.51 -518.227331 2 1 +2.9755 iter: 242 02:57:06 -6.06 -4.60 -518.226977 2 1 +2.9503 iter: 243 02:58:07 -6.35 -4.55 -518.226693 2 1 +2.9451 iter: 244 02:59:07 -6.16 -4.61 -518.226049 2 1 +2.9259 iter: 245 03:00:06 -6.36 -4.62 -518.225863 2 1 +2.9209 iter: 246 03:01:06 -6.53 -4.69 -518.226124 2 1 +2.9306 iter: 247 03:02:07 -7.29 -4.53 -518.226311 2 1 +2.9302 iter: 248 03:03:07 -7.54 -4.66 -518.226128 2 1 +2.9252 Converged after 248 iterations. Dipole moment: (-57.135080, -49.496107, -0.368655) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.967013) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005042) 1 O ( 0.000000, 0.000000, 0.025460) 2 O ( 0.000000, 0.000000, -0.005689) 3 O ( 0.000000, 0.000000, -0.005688) 4 O ( 0.000000, 0.000000, -0.008985) 5 O ( 0.000000, 0.000000, -0.006699) 6 O ( 0.000000, 0.000000, -0.000584) 7 O ( 0.000000, 0.000000, -0.000577) 8 O ( 0.000000, 0.000000, 0.022898) 9 O ( 0.000000, 0.000000, 0.006071) 10 O ( 0.000000, 0.000000, 0.004295) 11 O ( 0.000000, 0.000000, 0.004233) 12 O ( 0.000000, 0.000000, -0.162681) 13 O ( 0.000000, 0.000000, 0.014163) 14 O ( 0.000000, 0.000000, 0.004198) 15 O ( 0.000000, 0.000000, 0.025126) 16 O ( 0.000000, 0.000000, -0.004222) 17 O ( 0.000000, 0.000000, -0.004223) 18 O ( 0.000000, 0.000000, -0.007177) 19 O ( 0.000000, 0.000000, -0.007806) 20 O ( 0.000000, 0.000000, -0.000847) 21 O ( 0.000000, 0.000000, -0.000852) 22 O ( 0.000000, 0.000000, 0.028843) 23 O ( 0.000000, 0.000000, 0.092282) 24 O ( 0.000000, 0.000000, 0.000775) 25 O ( 0.000000, 0.000000, 0.000812) 26 O ( 0.000000, 0.000000, -0.162353) 27 O ( 0.000000, 0.000000, 0.010335) 28 O ( 0.000000, 0.000000, 0.010113) 29 O ( 0.000000, 0.000000, 0.004317) 30 O ( 0.000000, 0.000000, 0.025189) 31 O ( 0.000000, 0.000000, -0.004069) 32 O ( 0.000000, 0.000000, -0.004071) 33 O ( 0.000000, 0.000000, -0.004531) 34 O ( 0.000000, 0.000000, 0.000553) 35 O ( 0.000000, 0.000000, -0.000244) 36 O ( 0.000000, 0.000000, -0.000246) 37 O ( 0.000000, 0.000000, 0.024093) 38 O ( 0.000000, 0.000000, -0.006661) 39 O ( 0.000000, 0.000000, 0.001184) 40 O ( 0.000000, 0.000000, 0.001223) 41 O ( 0.000000, 0.000000, 0.106792) 42 O ( 0.000000, 0.000000, 0.006299) 43 O ( 0.000000, 0.000000, 0.006185) 44 O ( 0.000000, 0.000000, 0.138218) 45 O ( 0.000000, 0.000000, 0.140610) 46 O ( 0.000000, 0.000000, 0.131586) 47 Ru ( 0.000000, 0.000000, -0.077646) 48 Ru ( 0.000000, 0.000000, 0.595610) 49 Ru ( 0.000000, 0.000000, -0.068180) 50 Ru ( 0.000000, 0.000000, -0.004772) 51 Ru ( 0.000000, 0.000000, 0.141048) 52 Ru ( 0.000000, 0.000000, -0.023616) 53 Ru ( 0.000000, 0.000000, -0.003593) 54 Ru ( 0.000000, 0.000000, -0.822702) 55 Ru ( 0.000000, 0.000000, -0.094494) 56 Ru ( 0.000000, 0.000000, 0.563743) 57 Ru ( 0.000000, 0.000000, -0.074135) 58 Ru ( 0.000000, 0.000000, 0.018194) 59 Ru ( 0.000000, 0.000000, 0.078982) 60 Ru ( 0.000000, 0.000000, 0.049620) 61 Ru ( 0.000000, 0.000000, -0.037680) 62 Ru ( 0.000000, 0.000000, 0.518201) 63 Ru ( 0.000000, 0.000000, -0.075063) 64 Ru ( 0.000000, 0.000000, 0.013003) 65 Ru ( 0.000000, 0.000000, -0.075223) 66 Ru ( 0.000000, 0.000000, -0.086351) 67 Ru ( 0.000000, 0.000000, 0.022736) 68 O ( 0.000000, 0.000000, 0.013565) 69 O ( 0.000000, 0.000000, -0.031921) 70 O ( 0.000000, 0.000000, 0.014615) 71 Ni ( 0.000000, 0.000000, 0.462023) 72 Ni ( 0.000000, 0.000000, 0.301699) 73 Ni ( 0.000000, 0.000000, 1.064925) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +377.301850 Potential: -534.126254 External: +0.000000 XC: -385.004240 Entropy (-ST): -1.685464 Local: +24.445249 -------------------------- Free energy: -519.068860 Extrapolated: -518.226128 Dipole-layer corrected work functions: 5.652824, 6.771293 eV Spin contamination: 2.307491 electrons Fermi level: -6.21206 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.38987 0.28515 -6.21765 0.17132 0 341 -6.31544 0.24588 -6.16491 0.12809 0 342 -6.26707 0.21139 -6.12936 0.10143 0 343 -6.19810 0.15506 -6.09916 0.08145 1 340 -6.35561 0.26925 -6.20720 0.16262 1 341 -6.31513 0.24569 -6.14410 0.11212 1 342 -6.27756 0.21938 -6.10950 0.08798 1 343 -6.24718 0.19564 -6.08651 0.07392 No gap Forces in eV/Ang: 0 O -0.00009 0.02504 -0.37185 1 O 0.00004 -0.01713 0.37550 2 O -0.48447 -0.00145 -0.67204 3 O 0.48449 -0.00141 -0.67195 4 O -0.00143 0.13579 -0.13352 5 O -0.00110 0.06352 0.41448 6 O -0.02002 -0.00455 -0.07573 7 O 0.01977 -0.00499 -0.07706 8 O -0.00040 -0.08847 -0.03621 9 O -0.00003 -0.02167 -0.12775 10 O -0.07150 -0.02295 -0.03059 11 O 0.07152 -0.02430 -0.03007 12 O -0.01431 0.14273 -0.06042 13 O -0.02371 -0.17039 0.50766 14 O -0.00017 -0.01233 -0.37472 15 O 0.00042 0.02027 0.41675 16 O -0.48085 -0.00194 -0.67091 17 O 0.48087 -0.00196 -0.67087 18 O -0.00027 0.00569 0.12128 19 O -0.00118 -0.09536 0.38623 20 O -0.05267 -0.00154 -0.04349 21 O 0.05228 -0.00153 -0.04499 22 O 0.00350 -0.01393 -0.04092 23 O 0.00130 0.05710 -1.38576 24 O -0.04015 0.01170 -0.04797 25 O 0.03773 0.01223 -0.04707 26 O -0.01486 0.08718 0.04861 27 O -0.21499 0.18716 0.66933 28 O 0.21413 0.18932 0.66709 29 O 0.00004 -0.01042 -0.34924 30 O 0.00047 -0.00362 0.39440 31 O -0.47305 0.00364 -0.67142 32 O 0.47305 0.00359 -0.67138 33 O -0.00353 -0.11585 -0.15250 34 O -0.00226 0.03084 0.49318 35 O -0.03321 0.00218 -0.05482 36 O 0.03308 0.00258 -0.05576 37 O 0.00501 -0.04256 -0.02447 38 O 0.00050 0.02106 -0.15331 39 O 0.02785 0.00836 -0.02033 40 O -0.03083 0.00842 -0.01859 41 O 0.00206 -0.00409 -0.02727 42 O 0.17424 0.00068 -0.02560 43 O -0.17104 0.00004 -0.02633 44 O 0.00006 0.01563 1.49799 45 O 0.00005 -0.00657 1.50554 46 O 0.00007 -0.00917 1.50688 47 Ru 0.00002 0.00144 1.66347 48 Ru -0.00018 -0.00973 -2.46299 49 Ru -0.00035 0.01942 0.40105 50 Ru 0.00064 0.00640 -0.31260 51 Ru -0.00064 0.03375 0.05241 52 Ru -0.00061 0.06084 0.71978 53 Ru 0.00368 1.25791 0.29244 54 Ru -0.00461 -0.13551 0.22527 55 Ru 0.00001 -0.00224 1.66842 56 Ru -0.00040 0.01888 -2.43069 57 Ru -0.00121 -0.03195 0.39233 58 Ru 0.00055 0.01952 -0.35654 59 Ru -0.00063 0.00599 0.13626 60 Ru -0.00011 -0.06434 0.68038 61 Ru 0.00001 0.00010 1.65724 62 Ru -0.00019 -0.00816 -2.40267 63 Ru -0.00122 0.00689 0.43840 64 Ru 0.00017 -0.02744 -0.33930 65 Ru -0.00112 -0.08493 0.02491 66 Ru -0.00037 -0.01600 0.11395 67 Ru -0.00188 -1.46600 0.11012 68 O 0.00606 0.18388 -0.01122 69 O -0.00424 -0.16115 -0.06263 70 O 0.03403 -0.15852 0.52698 71 Ni 0.00184 -0.01544 -0.01984 72 Ni 0.00488 0.32144 0.07147 73 Ni 0.00613 -0.07677 -2.36815 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197324 0.004824 20.162359 ( 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 -0.001728 0.013412 23.357576 ( 0.0000, 0.0000, 0.0000) 9 O 3.196384 0.005034 22.720286 ( 0.0000, 0.0000, 0.0000) 10 O 1.242690 1.550587 21.416438 ( 0.0000, 0.0000, 0.0000) 11 O 5.151290 1.550802 21.416350 ( 0.0000, 0.0000, 0.0000) 12 O -0.006864 0.074224 25.809799 ( 0.0000, 0.0000, 0.0000) 13 O 4.406182 1.551082 24.667482 ( 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 3.102665 20.167745 ( 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 -0.001696 3.086975 23.355307 ( 0.0000, 0.0000, 0.0000) 23 O 3.194626 3.100543 22.697609 ( 0.0000, 0.0000, 0.0000) 24 O 1.245207 4.650853 21.408547 ( 0.0000, 0.0000, 0.0000) 25 O 5.147418 4.650090 21.407849 ( 0.0000, 0.0000, 0.0000) 26 O -0.007497 3.036127 25.809821 ( 0.0000, 0.0000, 0.0000) 27 O 4.406246 4.698172 24.580644 ( 0.0000, 0.0000, 0.0000) 28 O 1.980118 4.697058 24.578119 ( 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 3.196904 6.214974 20.176376 ( 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 -0.003646 6.214318 23.299529 ( 0.0000, 0.0000, 0.0000) 38 O 3.195848 6.216687 22.631092 ( 0.0000, 0.0000, 0.0000) 39 O 1.246307 7.781712 21.410366 ( 0.0000, 0.0000, 0.0000) 40 O 5.146766 7.782308 21.409566 ( 0.0000, 0.0000, 0.0000) 41 O -0.003776 6.214317 25.708728 ( 0.0000, 0.0000, 0.0000) 42 O 4.412042 7.732608 24.577294 ( 0.0000, 0.0000, 0.0000) 43 O 1.976322 7.735330 24.574503 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000855 -0.003742 21.440387 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196979 1.552419 21.469057 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194236 -0.023008 24.858570 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003598 1.550659 24.744127 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000929 3.109165 21.440401 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196242 4.654541 21.455735 ( 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 -0.001281 6.214589 21.447461 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196639 7.777309 21.448833 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193242 6.192503 24.935016 ( 0.0000, 0.0000, 0.0000) 68 O 3.181255 6.203554 26.608093 ( 0.0000, 0.0000, 0.0000) 69 O 3.199103 -0.045785 26.544336 ( 0.0000, 0.0000, 0.0000) 70 O 1.982823 1.549802 24.670282 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003630 7.730995 24.575025 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003778 4.701861 24.574678 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193436 3.142187 24.818697 ( 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 03:05:25 -1.92 +inf -520.394531 3 1 +2.5026 iter: 2 03:06:26 -1.21 -1.96 -678.401374 36 1 +0.7429 iter: 3 03:07:26 -1.49 -1.10 -519.444325 37 1 +2.6948 iter: 4 03:08:28 -1.92 -2.09 -518.857666 3 1 +2.5098 iter: 5 03:09:30 -2.85 -2.31 -518.459110 2 1 +2.6079 iter: 6 03:10:30 -3.36 -2.77 -518.435946 3 1 +2.7070 iter: 7 03:11:30 -3.56 -2.86 -518.503207 3 1 +2.8967 iter: 8 03:12:32 -3.71 -2.61 -518.413447 3 1 +2.7522 iter: 9 03:13:32 -4.29 -3.09 -518.414933 3 1 +2.7437 iter: 10 03:14:32 -4.63 -3.19 -518.410031 3 1 +2.7844 iter: 11 03:15:33 -4.95 -3.24 -518.408848 2 1 +2.7773 iter: 12 03:16:35 -5.15 -3.39 -518.413953 2 1 +2.8004 iter: 13 03:17:34 -5.09 -3.12 -518.408299 2 1 +2.7635 iter: 14 03:18:34 -4.93 -3.57 -518.409457 3 1 +2.7764 iter: 15 03:19:35 -5.48 -3.59 -518.407887 3 1 +2.7652 iter: 16 03:20:36 -5.58 -3.81 -518.408904 2 1 +2.7598 iter: 17 03:21:35 -5.71 -3.77 -518.407860 3 1 +2.7612 iter: 18 03:22:36 -6.06 -3.69 -518.408189 2 1 +2.7523 iter: 19 03:23:38 -6.11 -4.02 -518.407820 2 1 +2.7535 iter: 20 03:24:38 -6.31 -3.91 -518.408243 2 1 +2.7459 iter: 21 03:25:38 -6.73 -4.08 -518.408105 2 1 +2.7430 iter: 22 03:26:39 -6.75 -4.11 -518.408157 2 1 +2.7432 iter: 23 03:27:40 -6.56 -4.21 -518.408252 2 1 +2.7331 iter: 24 03:28:39 -6.53 -4.12 -518.408096 2 1 +2.7414 iter: 25 03:29:40 -6.54 -4.12 -518.408390 2 1 +2.7342 iter: 26 03:30:41 -6.51 -4.43 -518.408307 2 1 +2.7303 iter: 27 03:31:41 -7.07 -4.48 -518.408445 2 1 +2.7264 iter: 28 03:32:41 -7.54 -4.61 -518.408375 2 1 +2.7235 Converged after 28 iterations. Dipole moment: (-57.119472, -50.599531, -0.366681) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.737926) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004137) 1 O ( 0.000000, 0.000000, 0.024630) 2 O ( 0.000000, 0.000000, -0.007093) 3 O ( 0.000000, 0.000000, -0.007093) 4 O ( 0.000000, 0.000000, -0.010013) 5 O ( 0.000000, 0.000000, -0.005701) 6 O ( 0.000000, 0.000000, -0.000582) 7 O ( 0.000000, 0.000000, -0.000573) 8 O ( 0.000000, 0.000000, 0.021041) 9 O ( 0.000000, 0.000000, 0.004407) 10 O ( 0.000000, 0.000000, 0.004029) 11 O ( 0.000000, 0.000000, 0.003968) 12 O ( 0.000000, 0.000000, -0.164333) 13 O ( 0.000000, 0.000000, 0.013839) 14 O ( 0.000000, 0.000000, 0.003346) 15 O ( 0.000000, 0.000000, 0.023684) 16 O ( 0.000000, 0.000000, -0.005527) 17 O ( 0.000000, 0.000000, -0.005528) 18 O ( 0.000000, 0.000000, -0.007057) 19 O ( 0.000000, 0.000000, -0.006940) 20 O ( 0.000000, 0.000000, -0.000863) 21 O ( 0.000000, 0.000000, -0.000866) 22 O ( 0.000000, 0.000000, 0.027315) 23 O ( 0.000000, 0.000000, 0.084257) 24 O ( 0.000000, 0.000000, 0.000569) 25 O ( 0.000000, 0.000000, 0.000597) 26 O ( 0.000000, 0.000000, -0.160339) 27 O ( 0.000000, 0.000000, 0.011512) 28 O ( 0.000000, 0.000000, 0.011267) 29 O ( 0.000000, 0.000000, 0.003466) 30 O ( 0.000000, 0.000000, 0.024288) 31 O ( 0.000000, 0.000000, -0.005545) 32 O ( 0.000000, 0.000000, -0.005546) 33 O ( 0.000000, 0.000000, -0.004658) 34 O ( 0.000000, 0.000000, 0.001366) 35 O ( 0.000000, 0.000000, -0.000282) 36 O ( 0.000000, 0.000000, -0.000282) 37 O ( 0.000000, 0.000000, 0.022819) 38 O ( 0.000000, 0.000000, -0.007082) 39 O ( 0.000000, 0.000000, 0.000967) 40 O ( 0.000000, 0.000000, 0.001005) 41 O ( 0.000000, 0.000000, 0.098981) 42 O ( 0.000000, 0.000000, 0.004643) 43 O ( 0.000000, 0.000000, 0.004533) 44 O ( 0.000000, 0.000000, 0.134445) 45 O ( 0.000000, 0.000000, 0.135105) 46 O ( 0.000000, 0.000000, 0.128060) 47 Ru ( 0.000000, 0.000000, -0.102469) 48 Ru ( 0.000000, 0.000000, 0.569061) 49 Ru ( 0.000000, 0.000000, -0.069856) 50 Ru ( 0.000000, 0.000000, 0.000541) 51 Ru ( 0.000000, 0.000000, 0.130479) 52 Ru ( 0.000000, 0.000000, -0.034962) 53 Ru ( 0.000000, 0.000000, -0.001570) 54 Ru ( 0.000000, 0.000000, -0.812896) 55 Ru ( 0.000000, 0.000000, -0.110249) 56 Ru ( 0.000000, 0.000000, 0.537141) 57 Ru ( 0.000000, 0.000000, -0.072187) 58 Ru ( 0.000000, 0.000000, 0.021350) 59 Ru ( 0.000000, 0.000000, 0.072634) 60 Ru ( 0.000000, 0.000000, 0.038821) 61 Ru ( 0.000000, 0.000000, -0.058111) 62 Ru ( 0.000000, 0.000000, 0.512771) 63 Ru ( 0.000000, 0.000000, -0.076393) 64 Ru ( 0.000000, 0.000000, 0.017829) 65 Ru ( 0.000000, 0.000000, -0.079158) 66 Ru ( 0.000000, 0.000000, -0.082087) 67 Ru ( 0.000000, 0.000000, 0.020262) 68 O ( 0.000000, 0.000000, 0.010230) 69 O ( 0.000000, 0.000000, -0.030508) 70 O ( 0.000000, 0.000000, 0.014265) 71 Ni ( 0.000000, 0.000000, 0.440134) 72 Ni ( 0.000000, 0.000000, 0.301875) 73 Ni ( 0.000000, 0.000000, 1.048975) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +378.981712 Potential: -535.583695 External: +0.000000 XC: -385.402489 Entropy (-ST): -1.677762 Local: +24.434978 -------------------------- Free energy: -519.247256 Extrapolated: -518.408375 Dipole-layer corrected work functions: 5.653932, 6.766411 eV Spin contamination: 2.370815 electrons Fermi level: -6.21017 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.38110 0.28225 -6.21795 0.17315 0 341 -6.30603 0.24095 -6.16556 0.13009 0 342 -6.25950 0.20696 -6.13325 0.10555 0 343 -6.19004 0.14995 -6.10594 0.08690 1 340 -6.35116 0.26792 -6.20849 0.16526 1 341 -6.31202 0.24490 -6.14334 0.11296 1 342 -6.27001 0.21510 -6.10970 0.08934 1 343 -6.23884 0.19039 -6.08952 0.07678 No gap Forces in eV/Ang: 0 O -0.00010 0.02441 -0.37003 1 O 0.00007 -0.01713 0.38977 2 O -0.47961 -0.00187 -0.67262 3 O 0.47963 -0.00184 -0.67252 4 O -0.00083 0.11690 -0.04157 5 O -0.00112 0.06088 0.41975 6 O -0.01891 -0.00195 -0.08140 7 O 0.01865 -0.00237 -0.08277 8 O 0.00012 -0.06597 -0.01947 9 O 0.00001 -0.00527 -0.04501 10 O -0.05472 -0.01626 -0.00042 11 O 0.05474 -0.01750 0.00078 12 O -0.01522 0.07791 0.00173 13 O -0.03757 -0.07087 0.41170 14 O -0.00018 -0.01189 -0.37234 15 O 0.00042 0.01998 0.43105 16 O -0.47686 -0.00162 -0.67135 17 O 0.47688 -0.00163 -0.67131 18 O -0.00080 0.00546 0.15383 19 O -0.00125 -0.09390 0.39277 20 O -0.05277 -0.00310 -0.04855 21 O 0.05237 -0.00314 -0.05010 22 O 0.00297 -0.00744 -0.00034 23 O 0.01216 0.04072 -1.05493 24 O -0.03180 0.00603 -0.01846 25 O 0.02877 0.00578 -0.01739 26 O -0.01446 0.04980 0.04073 27 O -0.14263 0.03533 0.55605 28 O 0.14779 0.03673 0.54466 29 O 0.00003 -0.01073 -0.34767 30 O 0.00050 -0.00472 0.40670 31 O -0.47186 0.00368 -0.67232 32 O 0.47186 0.00363 -0.67226 33 O -0.00436 -0.12336 -0.09252 34 O -0.00235 0.02947 0.49653 35 O -0.03182 0.00173 -0.05784 36 O 0.03165 0.00215 -0.05886 37 O 0.00504 -0.02875 -0.02471 38 O 0.00210 -0.01362 -0.03396 39 O 0.02262 0.00439 -0.01777 40 O -0.02608 0.00434 -0.01697 41 O 0.00186 0.01958 -0.00308 42 O 0.08589 -0.01460 0.02758 43 O -0.08590 -0.00664 0.02652 44 O 0.00007 0.01292 1.49117 45 O 0.00003 -0.00709 1.50033 46 O 0.00008 -0.00651 1.49867 47 Ru 0.00002 0.00170 1.66317 48 Ru -0.00017 -0.00668 -2.46511 49 Ru -0.00044 0.02900 0.41679 50 Ru 0.00066 0.00950 -0.30429 51 Ru -0.00059 -0.00472 0.01070 52 Ru -0.00032 -0.11938 0.32857 53 Ru 0.00262 0.67311 0.14286 54 Ru -0.00134 -0.02030 0.17574 55 Ru 0.00001 -0.00201 1.66593 56 Ru -0.00040 0.01726 -2.43317 57 Ru -0.00125 -0.03260 0.43433 58 Ru 0.00062 0.01529 -0.34997 59 Ru -0.00056 -0.00337 0.04503 60 Ru -0.00055 0.09744 0.27975 61 Ru 0.00002 -0.00030 1.65764 62 Ru -0.00021 -0.00896 -2.41073 63 Ru -0.00135 0.00409 0.45204 64 Ru 0.00024 -0.02595 -0.33675 65 Ru -0.00106 -0.02892 -0.01290 66 Ru -0.00051 0.02216 0.00615 67 Ru -0.00167 -0.63820 0.08724 68 O 0.00897 0.16511 0.04511 69 O -0.00272 -0.18317 0.11368 70 O 0.05086 -0.06008 0.41075 71 Ni 0.00163 -0.02359 -0.01582 72 Ni 0.00311 0.25739 0.04267 73 Ni 0.00631 -0.08878 -2.16964 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197307 0.006999 20.161358 ( 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 -0.001727 0.012153 23.357177 ( 0.0000, 0.0000, 0.0000) 9 O 3.196384 0.004894 22.719247 ( 0.0000, 0.0000, 0.0000) 10 O 1.241651 1.550274 21.416350 ( 0.0000, 0.0000, 0.0000) 11 O 5.152330 1.550465 21.416281 ( 0.0000, 0.0000, 0.0000) 12 O -0.007138 0.075814 25.809664 ( 0.0000, 0.0000, 0.0000) 13 O 4.405537 1.549528 24.675222 ( 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 3.196860 3.102764 20.170454 ( 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 -0.001640 3.086822 23.355193 ( 0.0000, 0.0000, 0.0000) 23 O 3.194818 3.101327 22.677549 ( 0.0000, 0.0000, 0.0000) 24 O 1.244607 4.650978 21.408132 ( 0.0000, 0.0000, 0.0000) 25 O 5.147965 4.650213 21.407453 ( 0.0000, 0.0000, 0.0000) 26 O -0.007761 3.037132 25.810583 ( 0.0000, 0.0000, 0.0000) 27 O 4.403460 4.699220 24.591054 ( 0.0000, 0.0000, 0.0000) 28 O 1.982982 4.698133 24.588347 ( 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 3.196827 6.212751 20.174534 ( 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 -0.003554 6.213759 23.299080 ( 0.0000, 0.0000, 0.0000) 38 O 3.195882 6.216533 22.630155 ( 0.0000, 0.0000, 0.0000) 39 O 1.246732 7.781803 21.410036 ( 0.0000, 0.0000, 0.0000) 40 O 5.146279 7.782398 21.409253 ( 0.0000, 0.0000, 0.0000) 41 O -0.003742 6.214610 25.708608 ( 0.0000, 0.0000, 0.0000) 42 O 4.413839 7.732384 24.577653 ( 0.0000, 0.0000, 0.0000) 43 O 1.974533 7.735227 24.574844 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000865 -0.003725 21.440694 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196972 1.550732 21.476076 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194286 -0.009209 24.861567 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003631 1.549982 24.747454 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000939 3.109129 21.441464 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196233 4.655880 21.461892 ( 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 -0.001300 6.213914 21.447327 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196630 7.777609 21.449234 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193211 6.178688 24.936663 ( 0.0000, 0.0000, 0.0000) 68 O 3.181410 6.206605 26.608762 ( 0.0000, 0.0000, 0.0000) 69 O 3.199049 -0.049056 26.545931 ( 0.0000, 0.0000, 0.0000) 70 O 1.983702 1.548447 24.678059 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003600 7.730589 24.574726 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003717 4.706711 24.575531 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193550 3.140605 24.778729 ( 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 03:34:56 -2.03 +inf -519.845426 3 1 +2.3553 iter: 2 03:35:56 -1.41 -2.06 -631.217728 35 1 +0.5944 iter: 3 03:36:57 -1.62 -1.20 -518.533631 34 1 +2.2403 iter: 4 03:37:58 -2.37 -2.54 -518.638090 3 1 +2.6510 iter: 5 03:38:57 -2.98 -2.58 -518.582113 4 1 +2.5848 iter: 6 03:39:57 -3.40 -2.89 -518.560340 3 1 +2.5744 iter: 7 03:40:58 -3.59 -3.11 -518.561245 3 1 +2.5458 iter: 8 03:41:58 -4.33 -3.03 -518.552667 2 1 +2.6287 iter: 9 03:42:58 -4.59 -3.10 -518.555223 3 1 +2.5977 iter: 10 03:43:58 -4.91 -3.22 -518.549410 3 1 +2.6092 iter: 11 03:44:59 -5.06 -3.38 -518.550986 3 1 +2.6282 iter: 12 03:45:58 -5.52 -3.41 -518.549681 3 1 +2.6217 iter: 13 03:46:58 -5.34 -3.45 -518.549779 2 1 +2.6232 iter: 14 03:48:00 -5.24 -3.64 -518.555824 2 1 +2.5805 iter: 15 03:49:00 -5.37 -3.23 -518.548508 2 1 +2.6051 iter: 16 03:50:00 -5.84 -3.85 -518.549578 2 1 +2.6059 iter: 17 03:51:00 -5.75 -3.85 -518.549736 2 1 +2.6061 iter: 18 03:52:01 -5.77 -4.10 -518.549745 2 1 +2.6027 iter: 19 03:53:01 -6.09 -4.16 -518.550145 2 1 +2.6013 iter: 20 03:54:01 -6.86 -4.09 -518.549930 2 1 +2.6017 iter: 21 03:55:01 -7.29 -4.18 -518.550050 2 1 +2.6012 iter: 22 03:56:01 -6.83 -4.18 -518.550062 2 1 +2.5998 iter: 23 03:57:01 -6.88 -4.40 -518.550069 2 1 +2.5960 iter: 24 03:58:01 -6.69 -4.35 -518.550223 2 1 +2.6031 iter: 25 03:59:01 -6.62 -4.08 -518.550691 2 1 +2.5941 iter: 26 04:00:01 -6.68 -4.10 -518.550264 2 1 +2.5940 iter: 27 04:01:01 -7.00 -4.72 -518.550444 2 1 +2.5927 iter: 28 04:02:02 -7.44 -4.81 -518.550420 2 1 +2.5916 Converged after 28 iterations. Dipole moment: (-57.099599, -51.327886, -0.369045) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.597609) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003856) 1 O ( 0.000000, 0.000000, 0.024787) 2 O ( 0.000000, 0.000000, -0.007755) 3 O ( 0.000000, 0.000000, -0.007755) 4 O ( 0.000000, 0.000000, -0.011945) 5 O ( 0.000000, 0.000000, -0.005490) 6 O ( 0.000000, 0.000000, -0.000527) 7 O ( 0.000000, 0.000000, -0.000516) 8 O ( 0.000000, 0.000000, 0.021079) 9 O ( 0.000000, 0.000000, 0.003175) 10 O ( 0.000000, 0.000000, 0.003879) 11 O ( 0.000000, 0.000000, 0.003816) 12 O ( 0.000000, 0.000000, -0.168626) 13 O ( 0.000000, 0.000000, 0.014258) 14 O ( 0.000000, 0.000000, 0.003156) 15 O ( 0.000000, 0.000000, 0.023455) 16 O ( 0.000000, 0.000000, -0.006121) 17 O ( 0.000000, 0.000000, -0.006122) 18 O ( 0.000000, 0.000000, -0.007555) 19 O ( 0.000000, 0.000000, -0.006873) 20 O ( 0.000000, 0.000000, -0.000825) 21 O ( 0.000000, 0.000000, -0.000827) 22 O ( 0.000000, 0.000000, 0.027393) 23 O ( 0.000000, 0.000000, 0.074284) 24 O ( 0.000000, 0.000000, 0.000503) 25 O ( 0.000000, 0.000000, 0.000526) 26 O ( 0.000000, 0.000000, -0.161930) 27 O ( 0.000000, 0.000000, 0.012553) 28 O ( 0.000000, 0.000000, 0.012283) 29 O ( 0.000000, 0.000000, 0.003203) 30 O ( 0.000000, 0.000000, 0.024353) 31 O ( 0.000000, 0.000000, -0.006341) 32 O ( 0.000000, 0.000000, -0.006343) 33 O ( 0.000000, 0.000000, -0.005487) 34 O ( 0.000000, 0.000000, 0.001629) 35 O ( 0.000000, 0.000000, -0.000284) 36 O ( 0.000000, 0.000000, -0.000281) 37 O ( 0.000000, 0.000000, 0.022714) 38 O ( 0.000000, 0.000000, -0.007832) 39 O ( 0.000000, 0.000000, 0.000917) 40 O ( 0.000000, 0.000000, 0.000955) 41 O ( 0.000000, 0.000000, 0.095591) 42 O ( 0.000000, 0.000000, 0.003555) 43 O ( 0.000000, 0.000000, 0.003457) 44 O ( 0.000000, 0.000000, 0.135001) 45 O ( 0.000000, 0.000000, 0.134679) 46 O ( 0.000000, 0.000000, 0.128727) 47 Ru ( 0.000000, 0.000000, -0.115142) 48 Ru ( 0.000000, 0.000000, 0.565256) 49 Ru ( 0.000000, 0.000000, -0.070152) 50 Ru ( 0.000000, 0.000000, 0.001043) 51 Ru ( 0.000000, 0.000000, 0.130561) 52 Ru ( 0.000000, 0.000000, -0.061672) 53 Ru ( 0.000000, 0.000000, -0.004096) 54 Ru ( 0.000000, 0.000000, -0.816855) 55 Ru ( 0.000000, 0.000000, -0.114651) 56 Ru ( 0.000000, 0.000000, 0.533612) 57 Ru ( 0.000000, 0.000000, -0.070828) 58 Ru ( 0.000000, 0.000000, 0.021507) 59 Ru ( 0.000000, 0.000000, 0.076389) 60 Ru ( 0.000000, 0.000000, 0.016449) 61 Ru ( 0.000000, 0.000000, -0.068307) 62 Ru ( 0.000000, 0.000000, 0.520816) 63 Ru ( 0.000000, 0.000000, -0.077558) 64 Ru ( 0.000000, 0.000000, 0.020010) 65 Ru ( 0.000000, 0.000000, -0.080073) 66 Ru ( 0.000000, 0.000000, -0.075186) 67 Ru ( 0.000000, 0.000000, 0.017175) 68 O ( 0.000000, 0.000000, 0.005940) 69 O ( 0.000000, 0.000000, -0.033571) 70 O ( 0.000000, 0.000000, 0.014659) 71 Ni ( 0.000000, 0.000000, 0.424884) 72 Ni ( 0.000000, 0.000000, 0.316563) 73 Ni ( 0.000000, 0.000000, 1.027515) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +380.450863 Potential: -536.825469 External: +0.000000 XC: -385.776584 Entropy (-ST): -1.666149 Local: +24.433845 -------------------------- Free energy: -519.383494 Extrapolated: -518.550420 Dipole-layer corrected work functions: 5.653468, 6.773118 eV Spin contamination: 2.447514 electrons Fermi level: -6.21329 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.37372 0.27754 -6.22322 0.17494 0 341 -6.30437 0.23772 -6.16893 0.13029 0 342 -6.26035 0.20517 -6.14178 0.10949 0 343 -6.19002 0.14736 -6.11682 0.09198 1 340 -6.35432 0.26793 -6.21333 0.16670 1 341 -6.31466 0.24458 -6.14820 0.11426 1 342 -6.26941 0.21224 -6.11386 0.09002 1 343 -6.23896 0.18794 -6.09356 0.07732 No gap Forces in eV/Ang: 0 O -0.00012 0.02404 -0.37073 1 O 0.00008 -0.01701 0.39712 2 O -0.47864 -0.00232 -0.67235 3 O 0.47865 -0.00229 -0.67225 4 O -0.00042 0.09922 0.00909 5 O -0.00115 0.05810 0.42248 6 O -0.01941 0.00145 -0.08471 7 O 0.01915 0.00102 -0.08611 8 O 0.00066 -0.04645 -0.00559 9 O 0.00001 -0.00246 0.04542 10 O -0.04026 -0.01203 0.01902 11 O 0.04023 -0.01312 0.02064 12 O -0.01614 0.02665 0.04893 13 O -0.05813 0.02179 0.30948 14 O -0.00019 -0.01155 -0.37256 15 O 0.00042 0.01996 0.43509 16 O -0.47629 -0.00115 -0.67097 17 O 0.47632 -0.00115 -0.67092 18 O -0.00221 -0.00103 0.16065 19 O -0.00133 -0.09227 0.39600 20 O -0.05366 -0.00595 -0.05194 21 O 0.05324 -0.00604 -0.05358 22 O 0.00247 0.00935 0.03265 23 O 0.00251 0.05275 -0.71628 24 O -0.02514 0.00467 0.00217 25 O 0.02226 0.00402 0.00360 26 O -0.01355 0.01972 0.03557 27 O -0.05363 -0.10252 0.44111 28 O 0.06763 -0.08213 0.42927 29 O 0.00002 -0.01114 -0.34832 30 O 0.00052 -0.00613 0.41122 31 O -0.47265 0.00363 -0.67258 32 O 0.47265 0.00358 -0.67253 33 O -0.00358 -0.11765 -0.05696 34 O -0.00244 0.02874 0.49691 35 O -0.03036 0.00148 -0.05844 36 O 0.03014 0.00195 -0.05957 37 O 0.00509 -0.01333 -0.03232 38 O 0.00254 -0.02632 0.07239 39 O 0.02183 0.00159 -0.01873 40 O -0.02544 0.00137 -0.01894 41 O 0.00232 0.04236 0.01510 42 O 0.01355 -0.01766 0.05807 43 O -0.01575 -0.00636 0.05746 44 O 0.00007 0.01150 1.49369 45 O 0.00003 -0.00753 1.50421 46 O 0.00008 -0.00500 1.50058 47 Ru 0.00002 0.00150 1.66448 48 Ru -0.00016 -0.00518 -2.46678 49 Ru -0.00048 0.03737 0.41912 50 Ru 0.00068 0.01150 -0.30085 51 Ru -0.00062 -0.02875 -0.00753 52 Ru 0.00008 -0.23932 0.02677 53 Ru 0.00346 0.23329 0.14420 54 Ru 0.00166 0.06273 0.13843 55 Ru 0.00000 -0.00179 1.66548 56 Ru -0.00041 0.01679 -2.43501 57 Ru -0.00130 -0.03344 0.47020 58 Ru 0.00071 0.01236 -0.34782 59 Ru -0.00066 -0.01300 -0.00633 60 Ru -0.00074 0.21088 -0.02348 61 Ru 0.00002 -0.00026 1.65925 62 Ru -0.00023 -0.00949 -2.41788 63 Ru -0.00149 0.00124 0.45296 64 Ru 0.00035 -0.02454 -0.33933 65 Ru -0.00123 0.00794 -0.03136 66 Ru -0.00087 0.03289 -0.05410 67 Ru -0.00123 -0.10084 0.11896 68 O 0.01532 0.14878 0.05930 69 O -0.00304 -0.19680 0.13999 70 O 0.06895 0.02722 0.28982 71 Ni 0.00125 -0.02443 -0.01012 72 Ni 0.00145 0.17937 0.02061 73 Ni 0.01009 -0.11736 -1.93973 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197294 0.009110 20.160886 ( 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 -0.001719 0.011048 23.356925 ( 0.0000, 0.0000, 0.0000) 9 O 3.196384 0.004764 22.719310 ( 0.0000, 0.0000, 0.0000) 10 O 1.240718 1.549989 21.416494 ( 0.0000, 0.0000, 0.0000) 11 O 5.153263 1.550158 21.416451 ( 0.0000, 0.0000, 0.0000) 12 O -0.007445 0.076875 25.810112 ( 0.0000, 0.0000, 0.0000) 13 O 4.404568 1.549048 24.682211 ( 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 3.196827 3.102780 20.173423 ( 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 -0.001587 3.086889 23.355487 ( 0.0000, 0.0000, 0.0000) 23 O 3.194874 3.102361 22.660380 ( 0.0000, 0.0000, 0.0000) 24 O 1.244046 4.651099 21.407943 ( 0.0000, 0.0000, 0.0000) 25 O 5.148472 4.650327 21.407289 ( 0.0000, 0.0000, 0.0000) 26 O -0.008032 3.037832 25.811338 ( 0.0000, 0.0000, 0.0000) 27 O 4.401638 4.698580 24.600753 ( 0.0000, 0.0000, 0.0000) 28 O 1.985005 4.697793 24.597855 ( 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 3.196756 6.210453 20.172984 ( 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 -0.003455 6.213359 23.298491 ( 0.0000, 0.0000, 0.0000) 38 O 3.195922 6.216229 22.630509 ( 0.0000, 0.0000, 0.0000) 39 O 1.247184 7.781865 21.409665 ( 0.0000, 0.0000, 0.0000) 40 O 5.145759 7.782457 21.408887 ( 0.0000, 0.0000, 0.0000) 41 O -0.003698 6.215218 25.708706 ( 0.0000, 0.0000, 0.0000) 42 O 4.414855 7.732118 24.578406 ( 0.0000, 0.0000, 0.0000) 43 O 1.973499 7.735129 24.575584 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000878 -0.004000 21.440816 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196971 1.547439 21.479823 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194354 0.000109 24.864992 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003628 1.550289 24.750562 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000952 3.108965 21.441990 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196221 4.658727 21.464704 ( 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 -0.001323 6.213641 21.446969 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196616 7.778038 21.448942 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193184 6.170437 24.938911 ( 0.0000, 0.0000, 0.0000) 68 O 3.181663 6.209677 26.609613 ( 0.0000, 0.0000, 0.0000) 69 O 3.198986 -0.052737 26.547800 ( 0.0000, 0.0000, 0.0000) 70 O 1.984883 1.548107 24.684847 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003572 7.730149 24.574482 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003672 4.710896 24.576170 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193727 3.138515 24.738784 ( 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 04:04:17 -2.16 +inf -519.536558 3 1 +2.2736 iter: 2 04:05:18 -1.59 -2.14 -601.672047 36 1 +0.2099 iter: 3 04:06:19 -1.76 -1.26 -518.662848 36 1 +1.9059 iter: 4 04:07:19 -2.55 -2.46 -518.715443 3 1 +2.4333 iter: 5 04:08:19 -3.15 -2.63 -518.676076 4 1 +2.4451 iter: 6 04:09:19 -3.53 -2.95 -518.664274 3 1 +2.4684 iter: 7 04:10:19 -3.70 -3.16 -518.665294 3 1 +2.4276 iter: 8 04:11:19 -4.45 -3.05 -518.653695 3 1 +2.4929 iter: 9 04:12:19 -4.83 -3.34 -518.657696 2 1 +2.4873 iter: 10 04:13:19 -5.19 -3.40 -518.654680 3 1 +2.5050 iter: 11 04:14:19 -5.34 -3.50 -518.655643 2 1 +2.5094 iter: 12 04:15:20 -5.57 -3.66 -518.655278 3 1 +2.5199 iter: 13 04:16:20 -5.47 -3.47 -518.655526 2 1 +2.4968 iter: 14 04:17:20 -5.43 -3.73 -518.655373 2 1 +2.5126 iter: 15 04:18:20 -5.85 -3.91 -518.656057 2 1 +2.5026 iter: 16 04:19:20 -6.17 -3.73 -518.655506 2 1 +2.5046 iter: 17 04:20:20 -6.19 -4.01 -518.654984 2 1 +2.5059 iter: 18 04:21:20 -6.51 -4.08 -518.655735 2 1 +2.5034 iter: 19 04:22:20 -6.74 -4.24 -518.655429 2 1 +2.5035 iter: 20 04:23:20 -6.99 -4.37 -518.655788 2 1 +2.5042 iter: 21 04:24:20 -7.30 -4.29 -518.655831 2 1 +2.5017 iter: 22 04:25:20 -7.26 -4.20 -518.655767 2 1 +2.5041 iter: 23 04:26:20 -7.05 -4.48 -518.655955 2 1 +2.5023 iter: 24 04:27:20 -6.98 -4.52 -518.655973 2 1 +2.5029 iter: 25 04:28:20 -7.02 -4.75 -518.656056 2 1 +2.5024 iter: 26 04:29:20 -7.46 -4.90 -518.656193 2 1 +2.5018 Converged after 26 iterations. Dipole moment: (-57.078692, -51.695078, -0.371584) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.502519) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003691) 1 O ( 0.000000, 0.000000, 0.025034) 2 O ( 0.000000, 0.000000, -0.008056) 3 O ( 0.000000, 0.000000, -0.008056) 4 O ( 0.000000, 0.000000, -0.013647) 5 O ( 0.000000, 0.000000, -0.005445) 6 O ( 0.000000, 0.000000, -0.000490) 7 O ( 0.000000, 0.000000, -0.000480) 8 O ( 0.000000, 0.000000, 0.021370) 9 O ( 0.000000, 0.000000, 0.001979) 10 O ( 0.000000, 0.000000, 0.003723) 11 O ( 0.000000, 0.000000, 0.003657) 12 O ( 0.000000, 0.000000, -0.172148) 13 O ( 0.000000, 0.000000, 0.014690) 14 O ( 0.000000, 0.000000, 0.003079) 15 O ( 0.000000, 0.000000, 0.023375) 16 O ( 0.000000, 0.000000, -0.006389) 17 O ( 0.000000, 0.000000, -0.006390) 18 O ( 0.000000, 0.000000, -0.007893) 19 O ( 0.000000, 0.000000, -0.006897) 20 O ( 0.000000, 0.000000, -0.000794) 21 O ( 0.000000, 0.000000, -0.000794) 22 O ( 0.000000, 0.000000, 0.027442) 23 O ( 0.000000, 0.000000, 0.065378) 24 O ( 0.000000, 0.000000, 0.000498) 25 O ( 0.000000, 0.000000, 0.000521) 26 O ( 0.000000, 0.000000, -0.163566) 27 O ( 0.000000, 0.000000, 0.013561) 28 O ( 0.000000, 0.000000, 0.013254) 29 O ( 0.000000, 0.000000, 0.003053) 30 O ( 0.000000, 0.000000, 0.024510) 31 O ( 0.000000, 0.000000, -0.006776) 32 O ( 0.000000, 0.000000, -0.006778) 33 O ( 0.000000, 0.000000, -0.006290) 34 O ( 0.000000, 0.000000, 0.001735) 35 O ( 0.000000, 0.000000, -0.000314) 36 O ( 0.000000, 0.000000, -0.000309) 37 O ( 0.000000, 0.000000, 0.023222) 38 O ( 0.000000, 0.000000, -0.008361) 39 O ( 0.000000, 0.000000, 0.000925) 40 O ( 0.000000, 0.000000, 0.000966) 41 O ( 0.000000, 0.000000, 0.094079) 42 O ( 0.000000, 0.000000, 0.003023) 43 O ( 0.000000, 0.000000, 0.002939) 44 O ( 0.000000, 0.000000, 0.135635) 45 O ( 0.000000, 0.000000, 0.134767) 46 O ( 0.000000, 0.000000, 0.129515) 47 Ru ( 0.000000, 0.000000, -0.122206) 48 Ru ( 0.000000, 0.000000, 0.564287) 49 Ru ( 0.000000, 0.000000, -0.069522) 50 Ru ( 0.000000, 0.000000, 0.000067) 51 Ru ( 0.000000, 0.000000, 0.131822) 52 Ru ( 0.000000, 0.000000, -0.091510) 53 Ru ( 0.000000, 0.000000, -0.006383) 54 Ru ( 0.000000, 0.000000, -0.821167) 55 Ru ( 0.000000, 0.000000, -0.115172) 56 Ru ( 0.000000, 0.000000, 0.533526) 57 Ru ( 0.000000, 0.000000, -0.069415) 58 Ru ( 0.000000, 0.000000, 0.020650) 59 Ru ( 0.000000, 0.000000, 0.083585) 60 Ru ( 0.000000, 0.000000, -0.006568) 61 Ru ( 0.000000, 0.000000, -0.074160) 62 Ru ( 0.000000, 0.000000, 0.528593) 63 Ru ( 0.000000, 0.000000, -0.078138) 64 Ru ( 0.000000, 0.000000, 0.021072) 65 Ru ( 0.000000, 0.000000, -0.080934) 66 Ru ( 0.000000, 0.000000, -0.065843) 67 Ru ( 0.000000, 0.000000, 0.015158) 68 O ( 0.000000, 0.000000, 0.002211) 69 O ( 0.000000, 0.000000, -0.036098) 70 O ( 0.000000, 0.000000, 0.015037) 71 Ni ( 0.000000, 0.000000, 0.415770) 72 Ni ( 0.000000, 0.000000, 0.336517) 73 Ni ( 0.000000, 0.000000, 1.004555) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +381.784558 Potential: -537.951135 External: +0.000000 XC: -386.090887 Entropy (-ST): -1.654553 Local: +24.428547 -------------------------- Free energy: -519.483469 Extrapolated: -518.656193 Dipole-layer corrected work functions: 5.652746, 6.780100 eV Spin contamination: 2.510988 electrons Fermi level: -6.21642 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.36766 0.27314 -6.22832 0.17657 0 341 -6.30510 0.23607 -6.17129 0.12968 0 342 -6.26263 0.20450 -6.14922 0.11268 0 343 -6.19219 0.14657 -6.12619 0.09619 1 340 -6.35856 0.26852 -6.21781 0.16783 1 341 -6.31737 0.24430 -6.15301 0.11552 1 342 -6.27125 0.21124 -6.11778 0.09054 1 343 -6.24076 0.18685 -6.09737 0.07772 No gap Forces in eV/Ang: 0 O -0.00014 0.02387 -0.37043 1 O 0.00009 -0.01691 0.40306 2 O -0.47770 -0.00257 -0.67203 3 O 0.47771 -0.00253 -0.67193 4 O -0.00021 0.07934 0.02980 5 O -0.00119 0.05554 0.42404 6 O -0.02058 0.00523 -0.08556 7 O 0.02030 0.00480 -0.08702 8 O 0.00094 -0.02845 0.00606 9 O 0.00010 -0.00372 0.10590 10 O -0.03051 -0.01119 0.02906 11 O 0.03012 -0.01190 0.03081 12 O -0.01723 -0.00189 0.07590 13 O -0.07851 0.07735 0.20430 14 O -0.00020 -0.01136 -0.37231 15 O 0.00043 0.01994 0.43603 16 O -0.47567 -0.00085 -0.67063 17 O 0.47572 -0.00084 -0.67057 18 O -0.00315 -0.00846 0.14999 19 O -0.00141 -0.09102 0.39643 20 O -0.05452 -0.00959 -0.05345 21 O 0.05408 -0.00973 -0.05520 22 O 0.00235 0.02345 0.05154 23 O 0.00689 0.04337 -0.48930 24 O -0.02197 0.00692 0.01341 25 O 0.01951 0.00598 0.01526 26 O -0.01252 -0.00089 0.03663 27 O 0.01392 -0.19235 0.34769 28 O 0.01197 -0.17183 0.35361 29 O 0.00000 -0.01156 -0.34806 30 O 0.00055 -0.00722 0.41444 31 O -0.47277 0.00357 -0.67279 32 O 0.47277 0.00351 -0.67273 33 O -0.00187 -0.09742 -0.03625 34 O -0.00254 0.02848 0.49654 35 O -0.02894 0.00142 -0.05675 36 O 0.02869 0.00194 -0.05798 37 O 0.00546 0.00012 -0.03520 38 O 0.00188 -0.02792 0.13769 39 O 0.02470 0.00036 -0.02118 40 O -0.02837 -0.00003 -0.02227 41 O 0.00313 0.05826 0.02446 42 O -0.02576 -0.01720 0.07128 43 O 0.02186 -0.00564 0.07160 44 O 0.00007 0.01057 1.49620 45 O 0.00002 -0.00781 1.50725 46 O 0.00009 -0.00401 1.50253 47 Ru 0.00001 0.00169 1.66389 48 Ru -0.00016 -0.00321 -2.46619 49 Ru -0.00053 0.04470 0.41234 50 Ru 0.00070 0.01311 -0.29800 51 Ru -0.00055 -0.04138 -0.01048 52 Ru -0.00005 -0.28832 -0.17338 53 Ru 0.00378 -0.06960 0.13320 54 Ru 0.00397 0.10940 0.11345 55 Ru -0.00000 -0.00158 1.66365 56 Ru -0.00041 0.01565 -2.43478 57 Ru -0.00138 -0.03432 0.49852 58 Ru 0.00080 0.00985 -0.34634 59 Ru -0.00057 -0.01893 -0.02958 60 Ru -0.00106 0.26191 -0.21790 61 Ru 0.00001 -0.00062 1.65886 62 Ru -0.00025 -0.00996 -2.42275 63 Ru -0.00162 -0.00196 0.44417 64 Ru 0.00044 -0.02319 -0.34192 65 Ru -0.00135 0.02918 -0.03612 66 Ru -0.00116 0.03066 -0.06913 67 Ru 0.00052 0.22143 0.12451 68 O 0.02340 0.14417 0.09156 69 O -0.00258 -0.20291 0.16133 70 O 0.06959 0.07560 0.19939 71 Ni 0.00087 -0.02050 -0.00324 72 Ni 0.00051 0.11280 0.00638 73 Ni 0.00703 -0.07917 -1.66137 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197283 0.011150 20.160610 ( 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 -0.001707 0.010086 23.356810 ( 0.0000, 0.0000, 0.0000) 9 O 3.196385 0.004590 22.720219 ( 0.0000, 0.0000, 0.0000) 10 O 1.239823 1.549682 21.416780 ( 0.0000, 0.0000, 0.0000) 11 O 5.154151 1.549832 21.416769 ( 0.0000, 0.0000, 0.0000) 12 O -0.007798 0.077667 25.810963 ( 0.0000, 0.0000, 0.0000) 13 O 4.403205 1.549274 24.688399 ( 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 3.196777 3.102686 20.176509 ( 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 -0.001530 3.087166 23.356064 ( 0.0000, 0.0000, 0.0000) 23 O 3.195001 3.103360 22.644606 ( 0.0000, 0.0000, 0.0000) 24 O 1.243469 4.651272 21.407881 ( 0.0000, 0.0000, 0.0000) 25 O 5.148995 4.650487 21.407261 ( 0.0000, 0.0000, 0.0000) 26 O -0.008315 3.038322 25.812193 ( 0.0000, 0.0000, 0.0000) 27 O 4.400585 4.696643 24.610124 ( 0.0000, 0.0000, 0.0000) 28 O 1.986455 4.696181 24.607292 ( 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 3.196704 6.208232 20.171544 ( 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 -0.003341 6.213110 23.297800 ( 0.0000, 0.0000, 0.0000) 38 O 3.195956 6.215895 22.631786 ( 0.0000, 0.0000, 0.0000) 39 O 1.247730 7.781918 21.409217 ( 0.0000, 0.0000, 0.0000) 40 O 5.145138 7.782505 21.408433 ( 0.0000, 0.0000, 0.0000) 41 O -0.003637 6.216108 25.708936 ( 0.0000, 0.0000, 0.0000) 42 O 4.415452 7.731842 24.579395 ( 0.0000, 0.0000, 0.0000) 43 O 1.972858 7.735035 24.576572 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000890 -0.004464 21.440936 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196966 1.543214 21.481238 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194433 0.006256 24.868679 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003592 1.551242 24.753648 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000965 3.108703 21.442287 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196204 4.662507 21.465182 ( 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 -0.001351 6.213619 21.446530 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196595 7.778450 21.448478 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193181 6.165585 24.941472 ( 0.0000, 0.0000, 0.0000) 68 O 3.182062 6.213008 26.611007 ( 0.0000, 0.0000, 0.0000) 69 O 3.198921 -0.056869 26.550078 ( 0.0000, 0.0000, 0.0000) 70 O 1.986177 1.548379 24.691060 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003548 7.729730 24.574312 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003636 4.714559 24.576682 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193872 3.136815 24.698820 ( 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 04:31:36 -2.24 +inf -518.868410 3 1 +2.3024 iter: 2 04:32:37 -2.42 -2.59 -529.535397 3 1 +2.1266 iter: 3 04:33:37 -2.54 -1.56 -518.709864 3 1 +2.3432 iter: 4 04:34:37 -3.19 -2.84 -518.798651 3 1 +2.3402 iter: 5 04:35:38 -3.71 -2.76 -518.761045 3 1 +2.3229 iter: 6 04:36:38 -4.15 -3.02 -518.748568 3 1 +2.4045 iter: 7 04:37:37 -4.55 -3.31 -518.747805 3 1 +2.4051 iter: 8 04:38:37 -4.66 -3.40 -518.744771 3 1 +2.4581 iter: 9 04:39:38 -4.95 -3.17 -518.744310 3 1 +2.4333 iter: 10 04:40:38 -5.40 -3.56 -518.742878 3 1 +2.4341 iter: 11 04:41:39 -5.60 -3.58 -518.742861 2 1 +2.4438 iter: 12 04:42:39 -5.71 -3.66 -518.742075 3 1 +2.4493 iter: 13 04:43:39 -5.75 -3.82 -518.742403 2 1 +2.4618 iter: 14 04:44:39 -5.73 -3.63 -518.745693 2 1 +2.4315 iter: 15 04:45:39 -5.63 -3.42 -518.741872 3 1 +2.4382 iter: 16 04:46:40 -5.76 -3.86 -518.743106 2 1 +2.4433 iter: 17 04:47:40 -6.16 -3.81 -518.742844 2 1 +2.4440 iter: 18 04:48:40 -6.40 -3.91 -518.742388 2 1 +2.4479 iter: 19 04:49:40 -6.80 -4.36 -518.742704 2 1 +2.4483 iter: 20 04:50:40 -7.04 -4.34 -518.742795 2 1 +2.4451 iter: 21 04:51:40 -7.17 -4.17 -518.742618 2 1 +2.4470 iter: 22 04:52:40 -7.37 -4.51 -518.742948 2 1 +2.4460 iter: 23 04:53:40 -7.22 -4.33 -518.742806 2 1 +2.4480 iter: 24 04:54:41 -7.09 -4.65 -518.742969 2 1 +2.4488 iter: 25 04:55:41 -7.06 -4.70 -518.742939 2 1 +2.4472 iter: 26 04:56:40 -7.51 -4.90 -518.743005 2 1 +2.4475 Converged after 26 iterations. Dipole moment: (-57.056882, -51.797973, -0.373706) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.445861) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003553) 1 O ( 0.000000, 0.000000, 0.025334) 2 O ( 0.000000, 0.000000, -0.008293) 3 O ( 0.000000, 0.000000, -0.008294) 4 O ( 0.000000, 0.000000, -0.015078) 5 O ( 0.000000, 0.000000, -0.005493) 6 O ( 0.000000, 0.000000, -0.000481) 7 O ( 0.000000, 0.000000, -0.000470) 8 O ( 0.000000, 0.000000, 0.021839) 9 O ( 0.000000, 0.000000, 0.000973) 10 O ( 0.000000, 0.000000, 0.003585) 11 O ( 0.000000, 0.000000, 0.003516) 12 O ( 0.000000, 0.000000, -0.175456) 13 O ( 0.000000, 0.000000, 0.015054) 14 O ( 0.000000, 0.000000, 0.003036) 15 O ( 0.000000, 0.000000, 0.023386) 16 O ( 0.000000, 0.000000, -0.006609) 17 O ( 0.000000, 0.000000, -0.006609) 18 O ( 0.000000, 0.000000, -0.008019) 19 O ( 0.000000, 0.000000, -0.006930) 20 O ( 0.000000, 0.000000, -0.000786) 21 O ( 0.000000, 0.000000, -0.000786) 22 O ( 0.000000, 0.000000, 0.027363) 23 O ( 0.000000, 0.000000, 0.057977) 24 O ( 0.000000, 0.000000, 0.000532) 25 O ( 0.000000, 0.000000, 0.000558) 26 O ( 0.000000, 0.000000, -0.165488) 27 O ( 0.000000, 0.000000, 0.014682) 28 O ( 0.000000, 0.000000, 0.014339) 29 O ( 0.000000, 0.000000, 0.002930) 30 O ( 0.000000, 0.000000, 0.024739) 31 O ( 0.000000, 0.000000, -0.007126) 32 O ( 0.000000, 0.000000, -0.007127) 33 O ( 0.000000, 0.000000, -0.007020) 34 O ( 0.000000, 0.000000, 0.001808) 35 O ( 0.000000, 0.000000, -0.000368) 36 O ( 0.000000, 0.000000, -0.000364) 37 O ( 0.000000, 0.000000, 0.024206) 38 O ( 0.000000, 0.000000, -0.008491) 39 O ( 0.000000, 0.000000, 0.000936) 40 O ( 0.000000, 0.000000, 0.000981) 41 O ( 0.000000, 0.000000, 0.096191) 42 O ( 0.000000, 0.000000, 0.002856) 43 O ( 0.000000, 0.000000, 0.002783) 44 O ( 0.000000, 0.000000, 0.136676) 45 O ( 0.000000, 0.000000, 0.135406) 46 O ( 0.000000, 0.000000, 0.130686) 47 Ru ( 0.000000, 0.000000, -0.127720) 48 Ru ( 0.000000, 0.000000, 0.566117) 49 Ru ( 0.000000, 0.000000, -0.068925) 50 Ru ( 0.000000, 0.000000, -0.000950) 51 Ru ( 0.000000, 0.000000, 0.132568) 52 Ru ( 0.000000, 0.000000, -0.118802) 53 Ru ( 0.000000, 0.000000, -0.007919) 54 Ru ( 0.000000, 0.000000, -0.827335) 55 Ru ( 0.000000, 0.000000, -0.115549) 56 Ru ( 0.000000, 0.000000, 0.536350) 57 Ru ( 0.000000, 0.000000, -0.068809) 58 Ru ( 0.000000, 0.000000, 0.019699) 59 Ru ( 0.000000, 0.000000, 0.091383) 60 Ru ( 0.000000, 0.000000, -0.025580) 61 Ru ( 0.000000, 0.000000, -0.078940) 62 Ru ( 0.000000, 0.000000, 0.537703) 63 Ru ( 0.000000, 0.000000, -0.078768) 64 Ru ( 0.000000, 0.000000, 0.021814) 65 Ru ( 0.000000, 0.000000, -0.082560) 66 Ru ( 0.000000, 0.000000, -0.055456) 67 Ru ( 0.000000, 0.000000, 0.013824) 68 O ( 0.000000, 0.000000, -0.000977) 69 O ( 0.000000, 0.000000, -0.037963) 70 O ( 0.000000, 0.000000, 0.015334) 71 Ni ( 0.000000, 0.000000, 0.414004) 72 Ni ( 0.000000, 0.000000, 0.358632) 73 Ni ( 0.000000, 0.000000, 0.983603) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +382.900735 Potential: -538.895885 External: +0.000000 XC: -386.348070 Entropy (-ST): -1.643694 Local: +24.422062 -------------------------- Free energy: -519.564852 Extrapolated: -518.743005 Dipole-layer corrected work functions: 5.652431, 6.786223 eV Spin contamination: 2.574827 electrons Fermi level: -6.21933 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.36359 0.26962 -6.23280 0.17787 0 341 -6.30796 0.23605 -6.17304 0.12877 0 342 -6.26551 0.20449 -6.15511 0.11492 0 343 -6.19627 0.14754 -6.13413 0.09967 1 340 -6.36300 0.26932 -6.22150 0.16848 1 341 -6.32118 0.24490 -6.15729 0.11657 1 342 -6.27476 0.21172 -6.12122 0.09090 1 343 -6.24240 0.18581 -6.09999 0.07755 No gap Forces in eV/Ang: 0 O -0.00016 0.02376 -0.37033 1 O 0.00010 -0.01677 0.40774 2 O -0.47795 -0.00286 -0.67193 3 O 0.47797 -0.00282 -0.67184 4 O -0.00008 0.05679 0.03657 5 O -0.00123 0.05312 0.42438 6 O -0.02231 0.00925 -0.08533 7 O 0.02201 0.00878 -0.08687 8 O 0.00100 -0.01425 0.01564 9 O 0.00009 -0.00650 0.14235 10 O -0.02277 -0.01246 0.03295 11 O 0.02184 -0.01259 0.03439 12 O -0.01869 -0.01485 0.09075 13 O -0.07395 0.10166 0.12397 14 O -0.00021 -0.01125 -0.37225 15 O 0.00045 0.01998 0.43425 16 O -0.47615 -0.00050 -0.67054 17 O 0.47621 -0.00049 -0.67048 18 O -0.00283 -0.01163 0.12110 19 O -0.00149 -0.09022 0.39527 20 O -0.05561 -0.01375 -0.05408 21 O 0.05516 -0.01391 -0.05595 22 O 0.00251 0.03660 0.06116 23 O 0.01029 0.01105 -0.31265 24 O -0.01972 0.01043 0.01787 25 O 0.01803 0.00942 0.02016 26 O -0.01196 -0.01557 0.04370 27 O 0.05278 -0.20444 0.24539 28 O -0.03961 -0.21462 0.25237 29 O -0.00001 -0.01196 -0.34796 30 O 0.00056 -0.00807 0.41663 31 O -0.47382 0.00352 -0.67317 32 O 0.47384 0.00345 -0.67311 33 O -0.00015 -0.06557 -0.02194 34 O -0.00264 0.02891 0.49381 35 O -0.02821 0.00150 -0.05402 36 O 0.02792 0.00207 -0.05533 37 O 0.00616 0.01148 -0.04546 38 O 0.00051 -0.02593 0.17671 39 O 0.02859 0.00002 -0.02481 40 O -0.03223 -0.00063 -0.02662 41 O 0.00397 0.06796 0.02876 42 O -0.05224 -0.01813 0.07667 43 O 0.04769 -0.00819 0.07781 44 O 0.00007 0.00968 1.49851 45 O 0.00001 -0.00801 1.50978 46 O 0.00010 -0.00304 1.50442 47 Ru 0.00001 0.00174 1.66439 48 Ru -0.00016 -0.00135 -2.46536 49 Ru -0.00055 0.05013 0.39924 50 Ru 0.00073 0.01394 -0.29677 51 Ru -0.00062 -0.04721 -0.00794 52 Ru -0.00007 -0.28938 -0.30857 53 Ru 0.00235 -0.27391 0.11170 54 Ru 0.00451 0.12945 0.08313 55 Ru -0.00000 -0.00153 1.66324 56 Ru -0.00042 0.01437 -2.43441 57 Ru -0.00149 -0.03538 0.52083 58 Ru 0.00088 0.00805 -0.34650 59 Ru -0.00067 -0.02114 -0.03886 60 Ru -0.00113 0.26585 -0.34490 61 Ru 0.00001 -0.00072 1.65953 62 Ru -0.00027 -0.01031 -2.42800 63 Ru -0.00167 -0.00432 0.42822 64 Ru 0.00054 -0.02183 -0.34556 65 Ru -0.00158 0.04064 -0.03733 66 Ru -0.00150 0.02335 -0.06461 67 Ru 0.00320 0.41248 0.12388 68 O 0.03214 0.14618 0.11904 69 O -0.00301 -0.19736 0.17806 70 O 0.05203 0.09895 0.14763 71 Ni 0.00036 -0.00934 0.00298 72 Ni 0.00032 0.05210 -0.00471 73 Ni 0.00418 -0.03399 -1.43965 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197272 0.013019 20.160392 ( 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 -0.001692 0.009254 23.356828 ( 0.0000, 0.0000, 0.0000) 9 O 3.196387 0.004356 22.721741 ( 0.0000, 0.0000, 0.0000) 10 O 1.238968 1.549328 21.417143 ( 0.0000, 0.0000, 0.0000) 11 O 5.154992 1.549466 21.417160 ( 0.0000, 0.0000, 0.0000) 12 O -0.008204 0.078343 25.812097 ( 0.0000, 0.0000, 0.0000) 13 O 4.401805 1.549864 24.693902 ( 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 3.196727 3.102537 20.179403 ( 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 -0.001465 3.087667 23.356825 ( 0.0000, 0.0000, 0.0000) 23 O 3.195190 3.103946 22.630124 ( 0.0000, 0.0000, 0.0000) 24 O 1.242875 4.651514 21.407874 ( 0.0000, 0.0000, 0.0000) 25 O 5.149543 4.650716 21.407298 ( 0.0000, 0.0000, 0.0000) 26 O -0.008615 3.038638 25.813231 ( 0.0000, 0.0000, 0.0000) 27 O 4.400018 4.694406 24.618741 ( 0.0000, 0.0000, 0.0000) 28 O 1.987253 4.693818 24.615998 ( 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 3.196675 6.206316 20.170188 ( 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 -0.003206 6.213011 23.296894 ( 0.0000, 0.0000, 0.0000) 38 O 3.195971 6.215571 22.633737 ( 0.0000, 0.0000, 0.0000) 39 O 1.248382 7.781972 21.408675 ( 0.0000, 0.0000, 0.0000) 40 O 5.144405 7.782548 21.407873 ( 0.0000, 0.0000, 0.0000) 41 O -0.003559 6.217216 25.709245 ( 0.0000, 0.0000, 0.0000) 42 O 4.415717 7.731531 24.580536 ( 0.0000, 0.0000, 0.0000) 43 O 1.972538 7.734895 24.577726 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000904 -0.005047 21.441115 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196961 1.538665 21.480798 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194497 0.009936 24.872375 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003547 1.552552 24.756540 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000980 3.108388 21.442490 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196184 4.666620 21.463854 ( 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 -0.001384 6.213756 21.446045 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196568 7.778775 21.448071 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193218 6.163047 24.944241 ( 0.0000, 0.0000, 0.0000) 68 O 3.182627 6.216657 26.612929 ( 0.0000, 0.0000, 0.0000) 69 O 3.198845 -0.061257 26.552768 ( 0.0000, 0.0000, 0.0000) 70 O 1.987303 1.549006 24.697035 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003529 7.729450 24.574223 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003599 4.717616 24.577074 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193986 3.135672 24.658837 ( 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 04:58:57 -2.26 +inf -519.051828 3 1 +2.2608 iter: 2 04:59:57 -2.16 -2.45 -542.695765 3 1 +1.7919 iter: 3 05:00:57 -2.25 -1.42 -518.735445 4 1 +2.2022 iter: 4 05:01:58 -3.00 -2.72 -518.840282 3 1 +2.3068 iter: 5 05:02:58 -3.49 -2.85 -518.828083 3 1 +2.2893 iter: 6 05:03:58 -3.90 -3.04 -518.822496 3 1 +2.3647 iter: 7 05:04:58 -4.26 -3.28 -518.821505 3 1 +2.3599 iter: 8 05:05:58 -4.47 -3.38 -518.817577 3 1 +2.4153 iter: 9 05:06:58 -4.84 -3.13 -518.815713 3 1 +2.3999 iter: 10 05:07:59 -5.01 -3.59 -518.816045 2 1 +2.3985 iter: 11 05:08:59 -5.68 -3.54 -518.814277 2 1 +2.4077 iter: 12 05:09:58 -5.70 -3.74 -518.814577 2 1 +2.4109 iter: 13 05:10:59 -5.88 -3.79 -518.814377 2 1 +2.4145 iter: 14 05:11:58 -5.71 -3.71 -518.817376 2 1 +2.3907 iter: 15 05:12:58 -5.61 -3.43 -518.814542 2 1 +2.4118 iter: 16 05:13:59 -5.98 -3.91 -518.814332 3 1 +2.4086 iter: 17 05:15:00 -6.18 -3.92 -518.815353 2 1 +2.4104 iter: 18 05:16:00 -6.45 -3.90 -518.814522 2 1 +2.4122 iter: 19 05:16:59 -6.79 -4.28 -518.814874 2 1 +2.4114 iter: 20 05:18:00 -6.91 -4.17 -518.814936 2 1 +2.4121 iter: 21 05:19:00 -7.13 -4.25 -518.814890 2 1 +2.4148 iter: 22 05:20:00 -7.51 -4.46 -518.815094 2 1 +2.4125 Converged after 22 iterations. Dipole moment: (-57.033987, -51.702932, -0.377204) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.411477) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003440) 1 O ( 0.000000, 0.000000, 0.025426) 2 O ( 0.000000, 0.000000, -0.008331) 3 O ( 0.000000, 0.000000, -0.008332) 4 O ( 0.000000, 0.000000, -0.016034) 5 O ( 0.000000, 0.000000, -0.005479) 6 O ( 0.000000, 0.000000, -0.000483) 7 O ( 0.000000, 0.000000, -0.000473) 8 O ( 0.000000, 0.000000, 0.022133) 9 O ( 0.000000, 0.000000, 0.000135) 10 O ( 0.000000, 0.000000, 0.003463) 11 O ( 0.000000, 0.000000, 0.003391) 12 O ( 0.000000, 0.000000, -0.176662) 13 O ( 0.000000, 0.000000, 0.015318) 14 O ( 0.000000, 0.000000, 0.003015) 15 O ( 0.000000, 0.000000, 0.023263) 16 O ( 0.000000, 0.000000, -0.006659) 17 O ( 0.000000, 0.000000, -0.006658) 18 O ( 0.000000, 0.000000, -0.007923) 19 O ( 0.000000, 0.000000, -0.006839) 20 O ( 0.000000, 0.000000, -0.000787) 21 O ( 0.000000, 0.000000, -0.000785) 22 O ( 0.000000, 0.000000, 0.026977) 23 O ( 0.000000, 0.000000, 0.052686) 24 O ( 0.000000, 0.000000, 0.000575) 25 O ( 0.000000, 0.000000, 0.000603) 26 O ( 0.000000, 0.000000, -0.165041) 27 O ( 0.000000, 0.000000, 0.015853) 28 O ( 0.000000, 0.000000, 0.015492) 29 O ( 0.000000, 0.000000, 0.002822) 30 O ( 0.000000, 0.000000, 0.024782) 31 O ( 0.000000, 0.000000, -0.007246) 32 O ( 0.000000, 0.000000, -0.007248) 33 O ( 0.000000, 0.000000, -0.007549) 34 O ( 0.000000, 0.000000, 0.001839) 35 O ( 0.000000, 0.000000, -0.000414) 36 O ( 0.000000, 0.000000, -0.000412) 37 O ( 0.000000, 0.000000, 0.025079) 38 O ( 0.000000, 0.000000, -0.008294) 39 O ( 0.000000, 0.000000, 0.000930) 40 O ( 0.000000, 0.000000, 0.000977) 41 O ( 0.000000, 0.000000, 0.096357) 42 O ( 0.000000, 0.000000, 0.002898) 43 O ( 0.000000, 0.000000, 0.002833) 44 O ( 0.000000, 0.000000, 0.136545) 45 O ( 0.000000, 0.000000, 0.135041) 46 O ( 0.000000, 0.000000, 0.130696) 47 Ru ( 0.000000, 0.000000, -0.129635) 48 Ru ( 0.000000, 0.000000, 0.563691) 49 Ru ( 0.000000, 0.000000, -0.067809) 50 Ru ( 0.000000, 0.000000, -0.001713) 51 Ru ( 0.000000, 0.000000, 0.131310) 52 Ru ( 0.000000, 0.000000, -0.137340) 53 Ru ( 0.000000, 0.000000, -0.007825) 54 Ru ( 0.000000, 0.000000, -0.825770) 55 Ru ( 0.000000, 0.000000, -0.114487) 56 Ru ( 0.000000, 0.000000, 0.534956) 57 Ru ( 0.000000, 0.000000, -0.068216) 58 Ru ( 0.000000, 0.000000, 0.018780) 59 Ru ( 0.000000, 0.000000, 0.096601) 60 Ru ( 0.000000, 0.000000, -0.038249) 61 Ru ( 0.000000, 0.000000, -0.081070) 62 Ru ( 0.000000, 0.000000, 0.540130) 63 Ru ( 0.000000, 0.000000, -0.078464) 64 Ru ( 0.000000, 0.000000, 0.022167) 65 Ru ( 0.000000, 0.000000, -0.083260) 66 Ru ( 0.000000, 0.000000, -0.047581) 67 Ru ( 0.000000, 0.000000, 0.012903) 68 O ( 0.000000, 0.000000, -0.003345) 69 O ( 0.000000, 0.000000, -0.038115) 70 O ( 0.000000, 0.000000, 0.015545) 71 Ni ( 0.000000, 0.000000, 0.414096) 72 Ni ( 0.000000, 0.000000, 0.373829) 73 Ni ( 0.000000, 0.000000, 0.968234) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +383.708270 Potential: -539.580665 External: +0.000000 XC: -386.538357 Entropy (-ST): -1.634553 Local: +24.412935 -------------------------- Free energy: -519.632371 Extrapolated: -518.815094 Dipole-layer corrected work functions: 5.650204, 6.794607 eV Spin contamination: 2.604461 electrons Fermi level: -6.22241 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.36143 0.26688 -6.23655 0.17843 0 341 -6.31043 0.23562 -6.17505 0.12792 0 342 -6.26906 0.20485 -6.16043 0.11661 0 343 -6.19997 0.14805 -6.14085 0.10223 1 340 -6.36761 0.27010 -6.22576 0.16947 1 341 -6.32458 0.24510 -6.16094 0.11700 1 342 -6.27894 0.21256 -6.12465 0.09112 1 343 -6.24613 0.18635 -6.10489 0.07864 No gap Forces in eV/Ang: 0 O -0.00019 0.02406 -0.36894 1 O 0.00011 -0.01649 0.40719 2 O -0.47801 -0.00297 -0.67051 3 O 0.47804 -0.00293 -0.67042 4 O -0.00013 0.02068 0.03062 5 O -0.00127 0.05001 0.42582 6 O -0.02302 0.01367 -0.08312 7 O 0.02272 0.01315 -0.08477 8 O 0.00087 0.01000 0.02797 9 O -0.00029 -0.00987 0.16511 10 O -0.01343 -0.01543 0.03571 11 O 0.01194 -0.01500 0.03650 12 O -0.02014 -0.02310 0.09147 13 O -0.04236 0.11159 0.07143 14 O -0.00023 -0.01143 -0.37123 15 O 0.00047 0.01996 0.42739 16 O -0.47639 -0.00035 -0.66914 17 O 0.47645 -0.00034 -0.66908 18 O -0.00080 -0.01065 0.06604 19 O -0.00160 -0.08942 0.39457 20 O -0.05545 -0.01851 -0.05324 21 O 0.05501 -0.01867 -0.05526 22 O 0.00247 0.04583 0.06939 23 O 0.00276 0.01033 -0.26499 24 O -0.01609 0.01273 0.02095 25 O 0.01541 0.01199 0.02357 26 O -0.01239 -0.01953 0.04754 27 O 0.08593 -0.18232 0.18477 28 O -0.08949 -0.20304 0.18112 29 O -0.00002 -0.01247 -0.34605 30 O 0.00056 -0.00863 0.41479 31 O -0.47421 0.00347 -0.67221 32 O 0.47423 0.00340 -0.67214 33 O 0.00139 -0.01697 -0.01042 34 O -0.00277 0.03054 0.49180 35 O -0.02835 0.00175 -0.04734 36 O 0.02804 0.00237 -0.04869 37 O 0.00728 0.01741 -0.03940 38 O -0.00096 -0.02220 0.19694 39 O 0.03091 -0.00016 -0.02849 40 O -0.03415 -0.00122 -0.03062 41 O 0.00480 0.07702 0.03297 42 O -0.07050 -0.01647 0.06916 43 O 0.06662 -0.00944 0.07160 44 O 0.00007 0.00912 1.50843 45 O 0.00000 -0.00819 1.51917 46 O 0.00010 -0.00242 1.51397 47 Ru 0.00001 0.00201 1.66675 48 Ru -0.00017 0.00087 -2.45959 49 Ru -0.00053 0.05071 0.38721 50 Ru 0.00074 0.01485 -0.29397 51 Ru -0.00087 -0.05018 0.00096 52 Ru -0.00007 -0.25811 -0.38517 53 Ru -0.00033 -0.40736 0.10031 54 Ru 0.00327 0.12790 0.05796 55 Ru -0.00001 -0.00147 1.66502 56 Ru -0.00043 0.01261 -2.42909 57 Ru -0.00158 -0.03656 0.54257 58 Ru 0.00096 0.00611 -0.34537 59 Ru -0.00065 -0.01794 -0.03360 60 Ru -0.00124 0.24007 -0.41034 61 Ru 0.00000 -0.00105 1.66188 62 Ru -0.00028 -0.01067 -2.42776 63 Ru -0.00163 -0.00267 0.40985 64 Ru 0.00062 -0.02048 -0.34600 65 Ru -0.00182 0.04753 -0.02892 66 Ru -0.00201 0.00942 -0.04613 67 Ru 0.00268 0.51543 0.12102 68 O 0.03693 0.15384 0.13456 69 O -0.00270 -0.18406 0.18075 70 O 0.02209 0.11086 0.11068 71 Ni -0.00019 -0.00025 0.00968 72 Ni 0.00046 0.00672 -0.01937 73 Ni 0.00215 -0.02097 -1.11523 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197260 0.014511 20.160093 ( 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 -0.001678 0.008747 23.357082 ( 0.0000, 0.0000, 0.0000) 9 O 3.196382 0.004031 22.723986 ( 0.0000, 0.0000, 0.0000) 10 O 1.238164 1.548872 21.417629 ( 0.0000, 0.0000, 0.0000) 11 O 5.155769 1.549006 21.417667 ( 0.0000, 0.0000, 0.0000) 12 O -0.008697 0.078923 25.813467 ( 0.0000, 0.0000, 0.0000) 13 O 4.400725 1.550812 24.699171 ( 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 3.196705 3.102375 20.181767 ( 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 -0.001392 3.088424 23.357880 ( 0.0000, 0.0000, 0.0000) 23 O 3.195278 3.104589 22.614699 ( 0.0000, 0.0000, 0.0000) 24 O 1.242263 4.651833 21.407943 ( 0.0000, 0.0000, 0.0000) 25 O 5.150121 4.651023 21.407423 ( 0.0000, 0.0000, 0.0000) 26 O -0.008965 3.038894 25.814491 ( 0.0000, 0.0000, 0.0000) 27 O 4.400042 4.692079 24.627434 ( 0.0000, 0.0000, 0.0000) 28 O 1.987206 4.691158 24.624613 ( 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 3.196670 6.204980 20.168874 ( 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 -0.003030 6.213020 23.295947 ( 0.0000, 0.0000, 0.0000) 38 O 3.195962 6.215250 22.636451 ( 0.0000, 0.0000, 0.0000) 39 O 1.249174 7.782028 21.407986 ( 0.0000, 0.0000, 0.0000) 40 O 5.143526 7.782585 21.407155 ( 0.0000, 0.0000, 0.0000) 41 O -0.003453 6.218674 25.709693 ( 0.0000, 0.0000, 0.0000) 42 O 4.415624 7.731198 24.581752 ( 0.0000, 0.0000, 0.0000) 43 O 1.972576 7.734711 24.578980 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000925 -0.005797 21.441459 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196956 1.533861 21.478593 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194524 0.011300 24.876376 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003512 1.554124 24.759375 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000997 3.108072 21.442756 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196159 4.671013 21.460825 ( 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 -0.001427 6.214077 21.445613 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196528 7.778917 21.447868 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193254 6.162567 24.947385 ( 0.0000, 0.0000, 0.0000) 68 O 3.183372 6.220973 26.615454 ( 0.0000, 0.0000, 0.0000) 69 O 3.198763 -0.066084 26.555979 ( 0.0000, 0.0000, 0.0000) 70 O 1.988082 1.550025 24.703125 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003518 7.729290 24.574247 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003555 4.720238 24.577244 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.194080 3.134606 24.618851 ( 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 05:22:18 -2.22 +inf -519.903371 3 1 +2.6450 iter: 2 05:23:18 -1.40 -2.07 -628.415388 37 1 +1.4110 iter: 3 05:24:17 -1.65 -1.18 -520.178945 36 1 +1.3013 iter: 4 05:25:18 -2.31 -2.05 -518.957921 4 1 +2.1562 iter: 5 05:26:20 -2.98 -2.59 -519.007345 3 1 +2.1703 iter: 6 05:27:19 -3.29 -2.54 -518.918414 2 1 +2.2847 iter: 7 05:28:19 -3.36 -2.80 -518.874789 3 1 +2.4072 iter: 8 05:29:20 -3.99 -3.01 -518.877158 3 1 +2.3898 iter: 9 05:30:20 -4.38 -3.34 -518.878787 2 1 +2.3956 iter: 10 05:31:20 -4.70 -3.28 -518.878473 3 1 +2.3666 iter: 11 05:32:20 -5.21 -3.42 -518.879675 3 1 +2.3794 iter: 12 05:33:21 -5.44 -3.37 -518.874724 3 1 +2.3869 iter: 13 05:34:21 -5.71 -3.62 -518.875625 2 1 +2.3869 iter: 14 05:35:20 -5.66 -3.65 -518.874392 2 1 +2.4042 iter: 15 05:36:21 -5.79 -3.54 -518.874548 3 1 +2.3824 iter: 16 05:37:21 -5.62 -3.69 -518.874762 2 1 +2.3895 iter: 17 05:38:21 -5.94 -3.79 -518.874507 2 1 +2.3933 iter: 18 05:39:21 -5.94 -3.84 -518.874145 2 1 +2.3977 iter: 19 05:40:21 -6.07 -4.19 -518.873563 2 1 +2.4037 iter: 20 05:41:21 -6.14 -3.73 -518.874862 2 1 +2.3918 iter: 21 05:42:20 -6.57 -4.01 -518.874465 2 1 +2.3978 iter: 22 05:43:22 -6.82 -4.24 -518.874312 2 1 +2.3973 iter: 23 05:44:23 -7.42 -4.38 -518.874472 2 1 +2.3981 Converged after 23 iterations. Dipole moment: (-57.005928, -51.399952, -0.380375) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.393517) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003402) 1 O ( 0.000000, 0.000000, 0.025568) 2 O ( 0.000000, 0.000000, -0.008302) 3 O ( 0.000000, 0.000000, -0.008303) 4 O ( 0.000000, 0.000000, -0.016884) 5 O ( 0.000000, 0.000000, -0.005551) 6 O ( 0.000000, 0.000000, -0.000478) 7 O ( 0.000000, 0.000000, -0.000469) 8 O ( 0.000000, 0.000000, 0.022739) 9 O ( 0.000000, 0.000000, -0.000453) 10 O ( 0.000000, 0.000000, 0.003313) 11 O ( 0.000000, 0.000000, 0.003236) 12 O ( 0.000000, 0.000000, -0.178653) 13 O ( 0.000000, 0.000000, 0.015712) 14 O ( 0.000000, 0.000000, 0.003079) 15 O ( 0.000000, 0.000000, 0.023231) 16 O ( 0.000000, 0.000000, -0.006638) 17 O ( 0.000000, 0.000000, -0.006637) 18 O ( 0.000000, 0.000000, -0.007810) 19 O ( 0.000000, 0.000000, -0.006788) 20 O ( 0.000000, 0.000000, -0.000783) 21 O ( 0.000000, 0.000000, -0.000781) 22 O ( 0.000000, 0.000000, 0.026778) 23 O ( 0.000000, 0.000000, 0.048481) 24 O ( 0.000000, 0.000000, 0.000622) 25 O ( 0.000000, 0.000000, 0.000647) 26 O ( 0.000000, 0.000000, -0.165621) 27 O ( 0.000000, 0.000000, 0.016971) 28 O ( 0.000000, 0.000000, 0.016598) 29 O ( 0.000000, 0.000000, 0.002799) 30 O ( 0.000000, 0.000000, 0.024896) 31 O ( 0.000000, 0.000000, -0.007284) 32 O ( 0.000000, 0.000000, -0.007284) 33 O ( 0.000000, 0.000000, -0.008059) 34 O ( 0.000000, 0.000000, 0.001882) 35 O ( 0.000000, 0.000000, -0.000444) 36 O ( 0.000000, 0.000000, -0.000443) 37 O ( 0.000000, 0.000000, 0.025993) 38 O ( 0.000000, 0.000000, -0.007952) 39 O ( 0.000000, 0.000000, 0.000915) 40 O ( 0.000000, 0.000000, 0.000961) 41 O ( 0.000000, 0.000000, 0.096388) 42 O ( 0.000000, 0.000000, 0.003004) 43 O ( 0.000000, 0.000000, 0.002946) 44 O ( 0.000000, 0.000000, 0.136741) 45 O ( 0.000000, 0.000000, 0.135026) 46 O ( 0.000000, 0.000000, 0.131040) 47 Ru ( 0.000000, 0.000000, -0.130766) 48 Ru ( 0.000000, 0.000000, 0.563325) 49 Ru ( 0.000000, 0.000000, -0.066303) 50 Ru ( 0.000000, 0.000000, -0.002441) 51 Ru ( 0.000000, 0.000000, 0.129737) 52 Ru ( 0.000000, 0.000000, -0.153645) 53 Ru ( 0.000000, 0.000000, -0.007734) 54 Ru ( 0.000000, 0.000000, -0.829064) 55 Ru ( 0.000000, 0.000000, -0.113102) 56 Ru ( 0.000000, 0.000000, 0.535581) 57 Ru ( 0.000000, 0.000000, -0.067542) 58 Ru ( 0.000000, 0.000000, 0.017684) 59 Ru ( 0.000000, 0.000000, 0.101993) 60 Ru ( 0.000000, 0.000000, -0.048842) 61 Ru ( 0.000000, 0.000000, -0.082231) 62 Ru ( 0.000000, 0.000000, 0.544017) 63 Ru ( 0.000000, 0.000000, -0.077613) 64 Ru ( 0.000000, 0.000000, 0.022322) 65 Ru ( 0.000000, 0.000000, -0.084756) 66 Ru ( 0.000000, 0.000000, -0.040403) 67 Ru ( 0.000000, 0.000000, 0.012083) 68 O ( 0.000000, 0.000000, -0.005595) 69 O ( 0.000000, 0.000000, -0.038642) 70 O ( 0.000000, 0.000000, 0.015897) 71 Ni ( 0.000000, 0.000000, 0.418090) 72 Ni ( 0.000000, 0.000000, 0.387957) 73 Ni ( 0.000000, 0.000000, 0.958264) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.389543 Potential: -540.174068 External: +0.000000 XC: -386.681671 Entropy (-ST): -1.626403 Local: +24.404925 -------------------------- Free energy: -519.687674 Extrapolated: -518.874472 Dipole-layer corrected work functions: 5.650124, 6.804149 eV Spin contamination: 2.635921 electrons Fermi level: -6.22714 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.36198 0.26462 -6.24182 0.17888 0 341 -6.31611 0.23628 -6.17855 0.12696 0 342 -6.27466 0.20554 -6.16712 0.11810 0 343 -6.20700 0.14994 -6.14838 0.10423 1 340 -6.37434 0.27112 -6.23051 0.16947 1 341 -6.33131 0.24640 -6.16624 0.11743 1 342 -6.28529 0.21380 -6.12935 0.09111 1 343 -6.24975 0.18543 -6.10904 0.07829 No gap Forces in eV/Ang: 0 O -0.00021 0.02408 -0.36694 1 O 0.00011 -0.01609 0.41020 2 O -0.47833 -0.00318 -0.66827 3 O 0.47836 -0.00315 -0.66818 4 O -0.00009 0.00525 0.03065 5 O -0.00131 0.04748 0.42610 6 O -0.02406 0.01695 -0.08041 7 O 0.02376 0.01644 -0.08211 8 O 0.00082 0.00730 0.03343 9 O -0.00085 -0.00431 0.15619 10 O -0.01434 -0.01998 0.03470 11 O 0.01178 -0.01893 0.03493 12 O -0.02123 -0.01473 0.09102 13 O -0.03439 0.10423 0.04111 14 O -0.00025 -0.01137 -0.36931 15 O 0.00048 0.02013 0.42335 16 O -0.47695 -0.00003 -0.66698 17 O 0.47702 -0.00001 -0.66691 18 O 0.00041 -0.00977 -0.00167 19 O -0.00167 -0.08930 0.39494 20 O -0.05599 -0.02199 -0.05102 21 O 0.05555 -0.02215 -0.05308 22 O 0.00184 0.05217 0.06500 23 O 0.00437 0.00084 -0.11391 24 O -0.01664 0.01918 0.01630 25 O 0.01651 0.01861 0.01989 26 O -0.01394 -0.03874 0.06007 27 O 0.07561 -0.17362 0.14360 28 O -0.08774 -0.18951 0.13043 29 O -0.00003 -0.01293 -0.34439 30 O 0.00054 -0.00914 0.41555 31 O -0.47484 0.00335 -0.67029 32 O 0.47487 0.00327 -0.67023 33 O 0.00239 0.00759 -0.00401 34 O -0.00284 0.03205 0.48863 35 O -0.02736 0.00199 -0.04358 36 O 0.02704 0.00261 -0.04495 37 O 0.00849 0.02602 -0.04249 38 O -0.00126 -0.02674 0.19669 39 O 0.03373 0.00167 -0.02818 40 O -0.03709 -0.00019 -0.03037 41 O 0.00505 0.07201 0.02118 42 O -0.07066 -0.01870 0.07195 43 O 0.06702 -0.01396 0.07608 44 O 0.00007 0.00841 1.50697 45 O -0.00000 -0.00820 1.51745 46 O 0.00011 -0.00176 1.51197 47 Ru 0.00000 0.00218 1.67118 48 Ru -0.00018 0.00275 -2.45764 49 Ru -0.00053 0.05259 0.36455 50 Ru 0.00078 0.01531 -0.29350 51 Ru -0.00105 -0.04394 0.00619 52 Ru -0.00005 -0.20614 -0.42027 53 Ru -0.00231 -0.44333 0.08475 54 Ru 0.00236 0.11578 0.05071 55 Ru -0.00001 -0.00136 1.66911 56 Ru -0.00042 0.01094 -2.42795 57 Ru -0.00165 -0.03717 0.54637 58 Ru 0.00107 0.00421 -0.34647 59 Ru -0.00057 -0.01783 -0.02962 60 Ru -0.00114 0.18740 -0.43352 61 Ru -0.00000 -0.00135 1.66639 62 Ru -0.00029 -0.01092 -2.43178 63 Ru -0.00159 -0.00355 0.38470 64 Ru 0.00071 -0.01891 -0.35030 65 Ru -0.00169 0.04543 -0.02847 66 Ru -0.00215 0.00491 -0.02202 67 Ru 0.00105 0.51741 0.12249 68 O 0.03477 0.15887 0.14173 69 O -0.00382 -0.18483 0.19157 70 O 0.02055 0.10482 0.06243 71 Ni -0.00056 0.01226 0.01658 72 Ni -0.00027 -0.02430 -0.01300 73 Ni 0.00097 -0.01793 -0.84284 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197247 0.015846 20.159842 ( 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 -0.001661 0.008193 23.357523 ( 0.0000, 0.0000, 0.0000) 9 O 3.196365 0.003762 22.726607 ( 0.0000, 0.0000, 0.0000) 10 O 1.237267 1.548267 21.418211 ( 0.0000, 0.0000, 0.0000) 11 O 5.156614 1.548410 21.418264 ( 0.0000, 0.0000, 0.0000) 12 O -0.009290 0.079636 25.815128 ( 0.0000, 0.0000, 0.0000) 13 O 4.399640 1.551949 24.704360 ( 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 3.196702 3.102194 20.183171 ( 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 -0.001320 3.089456 23.359087 ( 0.0000, 0.0000, 0.0000) 23 O 3.195403 3.105122 22.600454 ( 0.0000, 0.0000, 0.0000) 24 O 1.241566 4.652321 21.407980 ( 0.0000, 0.0000, 0.0000) 25 O 5.150790 4.651501 21.407545 ( 0.0000, 0.0000, 0.0000) 26 O -0.009395 3.038770 25.816173 ( 0.0000, 0.0000, 0.0000) 27 O 4.400097 4.689355 24.636326 ( 0.0000, 0.0000, 0.0000) 28 O 1.986954 4.688112 24.633235 ( 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 3.196686 6.203994 20.167573 ( 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 -0.002804 6.213231 23.294795 ( 0.0000, 0.0000, 0.0000) 38 O 3.195945 6.214777 22.639800 ( 0.0000, 0.0000, 0.0000) 39 O 1.250141 7.782120 21.407190 ( 0.0000, 0.0000, 0.0000) 40 O 5.142458 7.782640 21.406323 ( 0.0000, 0.0000, 0.0000) 41 O -0.003325 6.220317 25.710032 ( 0.0000, 0.0000, 0.0000) 42 O 4.415350 7.730765 24.583252 ( 0.0000, 0.0000, 0.0000) 43 O 1.972787 7.734409 24.580558 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000953 -0.006597 21.441927 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196950 1.529121 21.474679 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194514 0.011090 24.880582 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003486 1.555868 24.762381 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001015 3.107697 21.443039 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196132 4.675266 21.456199 ( 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 -0.001475 6.214493 21.445101 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196477 7.778999 21.447997 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193269 6.163326 24.951037 ( 0.0000, 0.0000, 0.0000) 68 O 3.184212 6.226018 26.618591 ( 0.0000, 0.0000, 0.0000) 69 O 3.198648 -0.071651 26.560006 ( 0.0000, 0.0000, 0.0000) 70 O 1.988918 1.551260 24.708962 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003513 7.729353 24.574423 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003521 4.722453 24.577487 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.194163 3.133488 24.578867 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:46:39 -2.22 +inf -519.156953 3 1 +2.4811 iter: 2 05:47:41 -2.07 -2.40 -543.657445 3 1 +1.8090 iter: 3 05:48:40 -2.19 -1.44 -518.924981 4 1 +1.8078 iter: 4 05:49:40 -2.82 -2.51 -518.885412 3 1 +2.2463 iter: 5 05:50:41 -3.27 -3.02 -518.916917 3 1 +2.2884 iter: 6 05:51:42 -3.67 -3.15 -518.924589 3 1 +2.3714 iter: 7 05:52:42 -4.17 -3.13 -518.923275 3 1 +2.3679 iter: 8 05:53:42 -4.59 -3.44 -518.927829 2 1 +2.3537 iter: 9 05:54:43 -5.07 -3.26 -518.922656 2 1 +2.3703 iter: 10 05:55:42 -5.45 -3.48 -518.923815 2 1 +2.3759 iter: 11 05:56:42 -5.39 -3.47 -518.921293 3 1 +2.3907 iter: 12 05:57:43 -5.61 -3.52 -518.921733 2 1 +2.3883 iter: 13 05:58:44 -5.65 -3.63 -518.923144 3 1 +2.4073 iter: 14 05:59:43 -5.66 -3.44 -518.921585 3 1 +2.3907 iter: 15 06:00:43 -5.84 -3.86 -518.922779 2 1 +2.3884 iter: 16 06:01:44 -6.06 -3.76 -518.921138 2 1 +2.3944 iter: 17 06:02:44 -5.95 -3.93 -518.922311 2 1 +2.3934 iter: 18 06:03:44 -6.04 -4.10 -518.921815 2 1 +2.3961 iter: 19 06:04:44 -6.13 -4.08 -518.921927 2 1 +2.3904 iter: 20 06:05:45 -6.48 -4.11 -518.921845 2 1 +2.3953 iter: 21 06:06:44 -7.04 -4.38 -518.921872 2 1 +2.3963 iter: 22 06:07:46 -7.46 -4.38 -518.922009 2 1 +2.3960 Converged after 22 iterations. Dipole moment: (-56.970583, -50.927984, -0.383993) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.391037) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003355) 1 O ( 0.000000, 0.000000, 0.025850) 2 O ( 0.000000, 0.000000, -0.008282) 3 O ( 0.000000, 0.000000, -0.008283) 4 O ( 0.000000, 0.000000, -0.017683) 5 O ( 0.000000, 0.000000, -0.005592) 6 O ( 0.000000, 0.000000, -0.000501) 7 O ( 0.000000, 0.000000, -0.000492) 8 O ( 0.000000, 0.000000, 0.023516) 9 O ( 0.000000, 0.000000, -0.001095) 10 O ( 0.000000, 0.000000, 0.003199) 11 O ( 0.000000, 0.000000, 0.003115) 12 O ( 0.000000, 0.000000, -0.179507) 13 O ( 0.000000, 0.000000, 0.016501) 14 O ( 0.000000, 0.000000, 0.003140) 15 O ( 0.000000, 0.000000, 0.023338) 16 O ( 0.000000, 0.000000, -0.006629) 17 O ( 0.000000, 0.000000, -0.006627) 18 O ( 0.000000, 0.000000, -0.007673) 19 O ( 0.000000, 0.000000, -0.006684) 20 O ( 0.000000, 0.000000, -0.000808) 21 O ( 0.000000, 0.000000, -0.000805) 22 O ( 0.000000, 0.000000, 0.026646) 23 O ( 0.000000, 0.000000, 0.045000) 24 O ( 0.000000, 0.000000, 0.000684) 25 O ( 0.000000, 0.000000, 0.000702) 26 O ( 0.000000, 0.000000, -0.164394) 27 O ( 0.000000, 0.000000, 0.018828) 28 O ( 0.000000, 0.000000, 0.018435) 29 O ( 0.000000, 0.000000, 0.002767) 30 O ( 0.000000, 0.000000, 0.025140) 31 O ( 0.000000, 0.000000, -0.007327) 32 O ( 0.000000, 0.000000, -0.007328) 33 O ( 0.000000, 0.000000, -0.008554) 34 O ( 0.000000, 0.000000, 0.001921) 35 O ( 0.000000, 0.000000, -0.000491) 36 O ( 0.000000, 0.000000, -0.000492) 37 O ( 0.000000, 0.000000, 0.026893) 38 O ( 0.000000, 0.000000, -0.007536) 39 O ( 0.000000, 0.000000, 0.000894) 40 O ( 0.000000, 0.000000, 0.000938) 41 O ( 0.000000, 0.000000, 0.090959) 42 O ( 0.000000, 0.000000, 0.003278) 43 O ( 0.000000, 0.000000, 0.003231) 44 O ( 0.000000, 0.000000, 0.136896) 45 O ( 0.000000, 0.000000, 0.134964) 46 O ( 0.000000, 0.000000, 0.131388) 47 Ru ( 0.000000, 0.000000, -0.131837) 48 Ru ( 0.000000, 0.000000, 0.562628) 49 Ru ( 0.000000, 0.000000, -0.064704) 50 Ru ( 0.000000, 0.000000, -0.003269) 51 Ru ( 0.000000, 0.000000, 0.127897) 52 Ru ( 0.000000, 0.000000, -0.168998) 53 Ru ( 0.000000, 0.000000, -0.006869) 54 Ru ( 0.000000, 0.000000, -0.830099) 55 Ru ( 0.000000, 0.000000, -0.111784) 56 Ru ( 0.000000, 0.000000, 0.536066) 57 Ru ( 0.000000, 0.000000, -0.067183) 58 Ru ( 0.000000, 0.000000, 0.016591) 59 Ru ( 0.000000, 0.000000, 0.107638) 60 Ru ( 0.000000, 0.000000, -0.058946) 61 Ru ( 0.000000, 0.000000, -0.083240) 62 Ru ( 0.000000, 0.000000, 0.547539) 63 Ru ( 0.000000, 0.000000, -0.076795) 64 Ru ( 0.000000, 0.000000, 0.022498) 65 Ru ( 0.000000, 0.000000, -0.086375) 66 Ru ( 0.000000, 0.000000, -0.033529) 67 Ru ( 0.000000, 0.000000, 0.012058) 68 O ( 0.000000, 0.000000, -0.007510) 69 O ( 0.000000, 0.000000, -0.038345) 70 O ( 0.000000, 0.000000, 0.016641) 71 Ni ( 0.000000, 0.000000, 0.423682) 72 Ni ( 0.000000, 0.000000, 0.399306) 73 Ni ( 0.000000, 0.000000, 0.955167) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.950314 Potential: -540.680620 External: +0.000000 XC: -386.788356 Entropy (-ST): -1.619381 Local: +24.406344 -------------------------- Free energy: -519.731699 Extrapolated: -518.922009 Dipole-layer corrected work functions: 5.649533, 6.814534 eV Spin contamination: 2.659696 electrons Fermi level: -6.23203 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.36381 0.26294 -6.24663 0.17881 0 341 -6.32148 0.23660 -6.18199 0.12581 0 342 -6.28071 0.20645 -6.17381 0.11947 0 343 -6.21394 0.15163 -6.15519 0.10560 1 340 -6.38109 0.27205 -6.23571 0.16973 1 341 -6.33812 0.24762 -6.17137 0.11761 1 342 -6.29158 0.21487 -6.13402 0.09096 1 343 -6.25472 0.18549 -6.11402 0.07834 No gap Forces in eV/Ang: 0 O -0.00024 0.02425 -0.36842 1 O 0.00012 -0.01525 0.41171 2 O -0.47789 -0.00342 -0.66677 3 O 0.47793 -0.00339 -0.66669 4 O 0.00001 -0.03812 0.01114 5 O -0.00137 0.04535 0.42865 6 O -0.02501 0.01967 -0.07855 7 O 0.02470 0.01918 -0.08027 8 O 0.00045 0.01825 0.03853 9 O -0.00124 0.00124 0.13200 10 O -0.00550 -0.01946 0.02718 11 O 0.00253 -0.01814 0.02676 12 O -0.01854 -0.01086 0.08618 13 O -0.02095 0.08749 -0.00156 14 O -0.00027 -0.01151 -0.37116 15 O 0.00047 0.02010 0.41738 16 O -0.47667 0.00023 -0.66559 17 O 0.47675 0.00026 -0.66552 18 O 0.00092 -0.01134 -0.07345 19 O -0.00175 -0.08953 0.39624 20 O -0.05628 -0.02500 -0.04966 21 O 0.05587 -0.02517 -0.05173 22 O 0.00038 0.05626 0.05727 23 O 0.00760 -0.02651 -0.10145 24 O -0.00950 0.01593 0.00638 25 O 0.01003 0.01558 0.01089 26 O -0.01416 -0.03702 0.06915 27 O 0.06318 -0.13389 0.05550 28 O -0.07005 -0.13565 0.05204 29 O -0.00004 -0.01327 -0.34596 30 O 0.00051 -0.00952 0.41615 31 O -0.47466 0.00330 -0.66904 32 O 0.47470 0.00322 -0.66898 33 O 0.00284 0.05916 -0.00273 34 O -0.00295 0.03411 0.48475 35 O -0.02657 0.00241 -0.04039 36 O 0.02625 0.00303 -0.04175 37 O 0.00906 0.03604 -0.03461 38 O -0.00018 -0.03053 0.17268 39 O 0.03178 0.00273 -0.02729 40 O -0.03495 0.00007 -0.02919 41 O 0.00357 0.06160 0.01417 42 O -0.06544 -0.01544 0.06066 43 O 0.06322 -0.01459 0.06638 44 O 0.00007 0.00749 1.50891 45 O -0.00000 -0.00817 1.51894 46 O 0.00011 -0.00094 1.51355 47 Ru 0.00000 0.00234 1.66889 48 Ru -0.00020 0.00479 -2.45289 49 Ru -0.00052 0.05132 0.34252 50 Ru 0.00081 0.01557 -0.29190 51 Ru -0.00145 -0.04055 0.01395 52 Ru -0.00021 -0.15089 -0.40959 53 Ru -0.00301 -0.43256 0.09357 54 Ru 0.00133 0.09930 0.04319 55 Ru -0.00002 -0.00125 1.66662 56 Ru -0.00042 0.00904 -2.42413 57 Ru -0.00166 -0.03797 0.54534 58 Ru 0.00118 0.00250 -0.34736 59 Ru -0.00051 -0.01275 -0.01641 60 Ru -0.00096 0.13904 -0.40700 61 Ru -0.00001 -0.00164 1.66397 62 Ru -0.00029 -0.01124 -2.43306 63 Ru -0.00148 -0.00173 0.35816 64 Ru 0.00081 -0.01714 -0.35292 65 Ru -0.00170 0.04294 -0.02361 66 Ru -0.00233 -0.00473 0.00689 67 Ru -0.00071 0.46765 0.12088 68 O 0.01410 0.15113 0.14337 69 O -0.00333 -0.17202 0.16828 70 O 0.01622 0.08745 -0.00571 71 Ni -0.00093 0.02359 0.01844 72 Ni -0.00139 -0.04642 -0.01913 73 Ni 0.00330 -0.03429 -0.52941 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197235 0.016381 20.159310 ( 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 -0.001647 0.007866 23.358264 ( 0.0000, 0.0000, 0.0000) 9 O 3.196335 0.003572 22.729642 ( 0.0000, 0.0000, 0.0000) 10 O 1.236423 1.547532 21.418841 ( 0.0000, 0.0000, 0.0000) 11 O 5.157381 1.547696 21.418896 ( 0.0000, 0.0000, 0.0000) 12 O -0.009969 0.080414 25.817232 ( 0.0000, 0.0000, 0.0000) 13 O 4.398608 1.553305 24.709186 ( 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 3.196713 3.101923 20.183114 ( 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 -0.001264 3.090897 23.360522 ( 0.0000, 0.0000, 0.0000) 23 O 3.195623 3.105124 22.585060 ( 0.0000, 0.0000, 0.0000) 24 O 1.240890 4.652872 21.407888 ( 0.0000, 0.0000, 0.0000) 25 O 5.151449 4.652041 21.407580 ( 0.0000, 0.0000, 0.0000) 26 O -0.009926 3.038476 25.818452 ( 0.0000, 0.0000, 0.0000) 27 O 4.400253 4.686460 24.644644 ( 0.0000, 0.0000, 0.0000) 28 O 1.986629 4.685093 24.641394 ( 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 3.196725 6.204073 20.166196 ( 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 -0.002509 6.213794 23.293524 ( 0.0000, 0.0000, 0.0000) 38 O 3.195942 6.214065 22.643813 ( 0.0000, 0.0000, 0.0000) 39 O 1.251297 7.782250 21.406224 ( 0.0000, 0.0000, 0.0000) 40 O 5.141182 7.782704 21.405314 ( 0.0000, 0.0000, 0.0000) 41 O -0.003194 6.222195 25.710342 ( 0.0000, 0.0000, 0.0000) 42 O 4.414828 7.730282 24.584960 ( 0.0000, 0.0000, 0.0000) 43 O 1.973253 7.734004 24.582403 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000996 -0.007586 21.442625 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196940 1.524273 21.468697 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194476 0.008951 24.885652 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003468 1.557927 24.765669 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001036 3.107318 21.443481 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196100 4.679648 21.449734 ( 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 -0.001534 6.215099 21.444522 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196409 7.778903 21.448654 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193253 6.165557 24.955489 ( 0.0000, 0.0000, 0.0000) 68 O 3.184846 6.232006 26.622653 ( 0.0000, 0.0000, 0.0000) 69 O 3.198517 -0.078207 26.564737 ( 0.0000, 0.0000, 0.0000) 70 O 1.989811 1.552713 24.714042 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003519 7.729724 24.574735 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003510 4.724217 24.577562 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.194304 3.131871 24.538900 ( 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 06:10:02 -2.16 +inf -519.678617 3 1 +2.5677 iter: 2 06:11:01 -1.57 -2.15 -597.901864 32 1 +2.0115 iter: 3 06:12:02 -1.75 -1.25 -519.631757 33 1 +1.4544 iter: 4 06:13:02 -2.44 -2.16 -518.945904 4 1 +2.2094 iter: 5 06:14:02 -3.03 -2.81 -518.997734 3 1 +2.2173 iter: 6 06:15:01 -3.41 -2.76 -518.958063 3 1 +2.3160 iter: 7 06:16:02 -3.67 -3.22 -518.956080 3 1 +2.3862 iter: 8 06:17:03 -4.22 -3.15 -518.973715 3 1 +2.3641 iter: 9 06:18:02 -4.62 -3.05 -518.954569 3 1 +2.3853 iter: 10 06:19:02 -5.08 -3.53 -518.955945 2 1 +2.3961 iter: 11 06:20:03 -5.28 -3.57 -518.955725 3 1 +2.3913 iter: 12 06:21:02 -5.44 -3.58 -518.954975 2 1 +2.4147 iter: 13 06:22:02 -5.50 -3.50 -518.954657 3 1 +2.4013 iter: 14 06:23:02 -5.73 -3.89 -518.955921 3 1 +2.4050 iter: 15 06:24:03 -5.61 -3.84 -518.953912 3 1 +2.4081 iter: 16 06:25:03 -5.99 -3.90 -518.954976 2 1 +2.4081 iter: 17 06:26:02 -6.38 -4.13 -518.954674 2 1 +2.4080 iter: 18 06:27:04 -6.65 -4.25 -518.954694 2 1 +2.4107 iter: 19 06:28:06 -6.82 -4.18 -518.954972 2 1 +2.4066 iter: 20 06:29:05 -7.20 -4.32 -518.954833 2 1 +2.4092 iter: 21 06:30:05 -7.11 -4.31 -518.954999 2 1 +2.4094 iter: 22 06:31:07 -6.96 -4.55 -518.955440 2 1 +2.4102 iter: 23 06:32:07 -7.48 -4.38 -518.955151 2 1 +2.4112 Converged after 23 iterations. Dipole moment: (-56.923899, -50.209136, -0.386400) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.404205) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003319) 1 O ( 0.000000, 0.000000, 0.026110) 2 O ( 0.000000, 0.000000, -0.008368) 3 O ( 0.000000, 0.000000, -0.008368) 4 O ( 0.000000, 0.000000, -0.018488) 5 O ( 0.000000, 0.000000, -0.005738) 6 O ( 0.000000, 0.000000, -0.000478) 7 O ( 0.000000, 0.000000, -0.000468) 8 O ( 0.000000, 0.000000, 0.024488) 9 O ( 0.000000, 0.000000, -0.001501) 10 O ( 0.000000, 0.000000, 0.003028) 11 O ( 0.000000, 0.000000, 0.002934) 12 O ( 0.000000, 0.000000, -0.180874) 13 O ( 0.000000, 0.000000, 0.017280) 14 O ( 0.000000, 0.000000, 0.003222) 15 O ( 0.000000, 0.000000, 0.023467) 16 O ( 0.000000, 0.000000, -0.006732) 17 O ( 0.000000, 0.000000, -0.006729) 18 O ( 0.000000, 0.000000, -0.007705) 19 O ( 0.000000, 0.000000, -0.006658) 20 O ( 0.000000, 0.000000, -0.000798) 21 O ( 0.000000, 0.000000, -0.000794) 22 O ( 0.000000, 0.000000, 0.026580) 23 O ( 0.000000, 0.000000, 0.042321) 24 O ( 0.000000, 0.000000, 0.000723) 25 O ( 0.000000, 0.000000, 0.000733) 26 O ( 0.000000, 0.000000, -0.163823) 27 O ( 0.000000, 0.000000, 0.020446) 28 O ( 0.000000, 0.000000, 0.020032) 29 O ( 0.000000, 0.000000, 0.002741) 30 O ( 0.000000, 0.000000, 0.025379) 31 O ( 0.000000, 0.000000, -0.007486) 32 O ( 0.000000, 0.000000, -0.007485) 33 O ( 0.000000, 0.000000, -0.009121) 34 O ( 0.000000, 0.000000, 0.001919) 35 O ( 0.000000, 0.000000, -0.000490) 36 O ( 0.000000, 0.000000, -0.000493) 37 O ( 0.000000, 0.000000, 0.027967) 38 O ( 0.000000, 0.000000, -0.007138) 39 O ( 0.000000, 0.000000, 0.000839) 40 O ( 0.000000, 0.000000, 0.000878) 41 O ( 0.000000, 0.000000, 0.095406) 42 O ( 0.000000, 0.000000, 0.003643) 43 O ( 0.000000, 0.000000, 0.003613) 44 O ( 0.000000, 0.000000, 0.137438) 45 O ( 0.000000, 0.000000, 0.135286) 46 O ( 0.000000, 0.000000, 0.132069) 47 Ru ( 0.000000, 0.000000, -0.133333) 48 Ru ( 0.000000, 0.000000, 0.563061) 49 Ru ( 0.000000, 0.000000, -0.062839) 50 Ru ( 0.000000, 0.000000, -0.003240) 51 Ru ( 0.000000, 0.000000, 0.124476) 52 Ru ( 0.000000, 0.000000, -0.183464) 53 Ru ( 0.000000, 0.000000, -0.006842) 54 Ru ( 0.000000, 0.000000, -0.830534) 55 Ru ( 0.000000, 0.000000, -0.111022) 56 Ru ( 0.000000, 0.000000, 0.537658) 57 Ru ( 0.000000, 0.000000, -0.066831) 58 Ru ( 0.000000, 0.000000, 0.015739) 59 Ru ( 0.000000, 0.000000, 0.112381) 60 Ru ( 0.000000, 0.000000, -0.068281) 61 Ru ( 0.000000, 0.000000, -0.085168) 62 Ru ( 0.000000, 0.000000, 0.551694) 63 Ru ( 0.000000, 0.000000, -0.075725) 64 Ru ( 0.000000, 0.000000, 0.022963) 65 Ru ( 0.000000, 0.000000, -0.087301) 66 Ru ( 0.000000, 0.000000, -0.027713) 67 Ru ( 0.000000, 0.000000, 0.010995) 68 O ( 0.000000, 0.000000, -0.009133) 69 O ( 0.000000, 0.000000, -0.038489) 70 O ( 0.000000, 0.000000, 0.017366) 71 Ni ( 0.000000, 0.000000, 0.432033) 72 Ni ( 0.000000, 0.000000, 0.410312) 73 Ni ( 0.000000, 0.000000, 0.954999) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +385.061017 Potential: -540.786994 External: +0.000000 XC: -386.829550 Entropy (-ST): -1.614576 Local: +24.407663 -------------------------- Free energy: -519.762439 Extrapolated: -518.955151 Dipole-layer corrected work functions: 5.651378, 6.823681 eV Spin contamination: 2.682619 electrons Fermi level: -6.23753 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.36723 0.26178 -6.25163 0.17840 0 341 -6.32877 0.23783 -6.18610 0.12473 0 342 -6.28770 0.20762 -6.18108 0.12084 0 343 -6.22237 0.15406 -6.16133 0.10607 1 340 -6.38832 0.27291 -6.24091 0.16948 1 341 -6.34677 0.24961 -6.17698 0.11770 1 342 -6.29821 0.21574 -6.13894 0.09058 1 343 -6.25942 0.18484 -6.11847 0.07772 No gap Forces in eV/Ang: 0 O -0.00027 0.02455 -0.36686 1 O 0.00012 -0.01368 0.41502 2 O -0.47740 -0.00365 -0.67159 3 O 0.47745 -0.00361 -0.67152 4 O 0.00001 -0.06066 -0.00234 5 O -0.00145 0.04367 0.43127 6 O -0.02541 0.02050 -0.07763 7 O 0.02508 0.02003 -0.07937 8 O -0.00028 0.01486 0.03204 9 O -0.00180 0.00822 0.09202 10 O -0.00583 -0.02173 0.01648 11 O 0.00294 -0.02034 0.01564 12 O -0.01462 0.00862 0.09653 13 O -0.01443 0.04815 -0.05206 14 O -0.00029 -0.01186 -0.37021 15 O 0.00047 0.02014 0.41286 16 O -0.47632 0.00055 -0.67055 17 O 0.47641 0.00058 -0.67048 18 O 0.00079 -0.01326 -0.13966 19 O -0.00182 -0.09046 0.39913 20 O -0.05620 -0.02595 -0.04860 21 O 0.05581 -0.02613 -0.05067 22 O -0.00068 0.05688 0.04539 23 O 0.00883 -0.01608 -0.02924 24 O -0.00637 0.01730 -0.00927 25 O 0.00751 0.01719 -0.00416 26 O -0.01343 -0.05052 0.08368 27 O 0.05109 -0.09185 -0.00054 28 O -0.04298 -0.09098 -0.01496 29 O -0.00006 -0.01366 -0.34463 30 O 0.00045 -0.01022 0.41841 31 O -0.47434 0.00316 -0.67395 32 O 0.47439 0.00307 -0.67388 33 O 0.00254 0.08546 -0.00530 34 O -0.00303 0.03597 0.48048 35 O -0.02290 0.00260 -0.04219 36 O 0.02257 0.00322 -0.04353 37 O 0.00954 0.04147 -0.04057 38 O 0.00207 -0.03429 0.15065 39 O 0.03136 0.00449 -0.02580 40 O -0.03471 0.00085 -0.02759 41 O 0.00034 0.04619 0.00737 42 O -0.06562 -0.01527 0.05712 43 O 0.06484 -0.01713 0.06262 44 O 0.00006 0.00658 1.50325 45 O -0.00000 -0.00806 1.51268 46 O 0.00011 -0.00014 1.50756 47 Ru -0.00000 0.00267 1.66533 48 Ru -0.00022 0.00703 -2.45566 49 Ru -0.00048 0.05034 0.31280 50 Ru 0.00086 0.01563 -0.29020 51 Ru -0.00166 -0.02655 0.01734 52 Ru -0.00016 -0.09249 -0.35876 53 Ru -0.00197 -0.36718 0.06570 54 Ru 0.00079 0.08177 0.04467 55 Ru -0.00003 -0.00105 1.66296 56 Ru -0.00043 0.00679 -2.42825 57 Ru -0.00165 -0.03889 0.52801 58 Ru 0.00132 0.00070 -0.34825 59 Ru -0.00051 -0.00761 -0.00644 60 Ru -0.00010 0.07398 -0.34059 61 Ru -0.00002 -0.00221 1.66040 62 Ru -0.00027 -0.01156 -2.44182 63 Ru -0.00126 -0.00098 0.32738 64 Ru 0.00093 -0.01504 -0.35658 65 Ru -0.00144 0.02978 -0.02165 66 Ru -0.00228 -0.00610 0.03761 67 Ru 0.00103 0.36732 0.10968 68 O -0.01410 0.15009 0.15126 69 O -0.00251 -0.18098 0.16825 70 O 0.00805 0.05304 -0.06314 71 Ni -0.00119 0.03242 0.02408 72 Ni -0.00202 -0.05539 -0.01077 73 Ni -0.00133 0.00314 -0.18321 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu 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 3.197221 0.015863 20.158422 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001648 0.007619 23.359339 ( 0.0000, 0.0000, 0.0000) 9 O 3.196271 0.003576 22.733290 ( 0.0000, 0.0000, 0.0000) 10 O 1.235425 1.546434 21.419526 ( 0.0000, 0.0000, 0.0000) 11 O 5.158262 1.546639 21.419565 ( 0.0000, 0.0000, 0.0000) 12 O -0.010815 0.081726 25.820775 ( 0.0000, 0.0000, 0.0000) 13 O 4.397455 1.554625 24.713083 ( 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 3.196735 3.101446 20.180246 ( 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 -0.001230 3.093139 23.362392 ( 0.0000, 0.0000, 0.0000) 23 O 3.195985 3.105091 22.568888 ( 0.0000, 0.0000, 0.0000) 24 O 1.240130 4.653698 21.407400 ( 0.0000, 0.0000, 0.0000) 25 O 5.152216 4.652860 21.407300 ( 0.0000, 0.0000, 0.0000) 26 O -0.010653 3.037366 25.822168 ( 0.0000, 0.0000, 0.0000) 27 O 4.400739 4.683052 24.652825 ( 0.0000, 0.0000, 0.0000) 28 O 1.986286 4.681623 24.649055 ( 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 3.196793 6.205633 20.164561 ( 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 -0.002067 6.214980 23.291581 ( 0.0000, 0.0000, 0.0000) 38 O 3.195999 6.212834 22.649490 ( 0.0000, 0.0000, 0.0000) 39 O 1.252917 7.782477 21.404894 ( 0.0000, 0.0000, 0.0000) 40 O 5.139388 7.782799 21.403920 ( 0.0000, 0.0000, 0.0000) 41 O -0.003101 6.224507 25.710629 ( 0.0000, 0.0000, 0.0000) 42 O 4.413554 7.729585 24.587398 ( 0.0000, 0.0000, 0.0000) 43 O 1.974485 7.733321 24.585053 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001066 -0.008723 21.443670 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196928 1.519017 21.459054 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194427 0.003771 24.891557 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003453 1.560752 24.769827 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001065 3.106911 21.444111 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196080 4.684084 21.440047 ( 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 -0.001611 6.215861 21.443691 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196309 7.778681 21.450394 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193269 6.170126 24.961447 ( 0.0000, 0.0000, 0.0000) 68 O 3.184895 6.240285 26.628949 ( 0.0000, 0.0000, 0.0000) 69 O 3.198358 -0.087598 26.571782 ( 0.0000, 0.0000, 0.0000) 70 O 1.990736 1.554279 24.717939 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003543 7.730666 24.575447 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003532 4.725381 24.577668 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.194370 3.130712 24.498917 ( 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 06:34:23 -2.07 +inf -519.043355 3 1 +2.4235 iter: 2 06:35:25 -2.44 -2.65 -525.562674 3 1 +1.8356 iter: 3 06:36:25 -2.59 -1.72 -518.926136 3 1 +2.2546 iter: 4 06:37:25 -3.13 -2.78 -518.951189 3 1 +2.3824 iter: 5 06:38:27 -3.62 -3.09 -518.973356 3 1 +2.3972 iter: 6 06:39:27 -3.85 -3.34 -518.990961 3 1 +2.4564 iter: 7 06:40:26 -4.28 -2.93 -518.978510 3 1 +2.4059 iter: 8 06:41:27 -4.81 -3.40 -518.981979 3 1 +2.4138 iter: 9 06:42:27 -5.15 -3.32 -518.975729 3 1 +2.4171 iter: 10 06:43:27 -5.63 -3.58 -518.977120 3 1 +2.4253 iter: 11 06:44:28 -5.56 -3.65 -518.977172 2 1 +2.4242 iter: 12 06:45:28 -5.38 -3.73 -518.975865 3 1 +2.4296 iter: 13 06:46:27 -5.43 -3.69 -518.976114 2 1 +2.4234 iter: 14 06:47:27 -5.69 -3.95 -518.976743 3 1 +2.4339 iter: 15 06:48:28 -6.15 -3.97 -518.977067 2 1 +2.4310 iter: 16 06:49:27 -6.66 -4.04 -518.976691 2 1 +2.4320 iter: 17 06:50:27 -6.92 -4.20 -518.976635 2 1 +2.4334 iter: 18 06:51:28 -6.99 -4.31 -518.976705 2 1 +2.4337 iter: 19 06:52:28 -7.14 -4.39 -518.976531 2 1 +2.4348 iter: 20 06:53:28 -7.02 -4.26 -518.977001 2 1 +2.4345 iter: 21 06:54:28 -7.03 -4.31 -518.976925 2 1 +2.4356 iter: 22 06:55:29 -6.92 -4.47 -518.976995 2 1 +2.4380 iter: 23 06:56:29 -7.10 -4.67 -518.977001 2 1 +2.4370 iter: 24 06:57:29 -7.24 -4.56 -518.976787 2 1 +2.4399 iter: 25 06:58:30 -7.47 -4.43 -518.977041 2 1 +2.4401 Converged after 25 iterations. Dipole moment: (-56.856325, -49.025586, -0.390726) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.434320) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003282) 1 O ( 0.000000, 0.000000, 0.026326) 2 O ( 0.000000, 0.000000, -0.008447) 3 O ( 0.000000, 0.000000, -0.008447) 4 O ( 0.000000, 0.000000, -0.019199) 5 O ( 0.000000, 0.000000, -0.005855) 6 O ( 0.000000, 0.000000, -0.000475) 7 O ( 0.000000, 0.000000, -0.000466) 8 O ( 0.000000, 0.000000, 0.025540) 9 O ( 0.000000, 0.000000, -0.001814) 10 O ( 0.000000, 0.000000, 0.002853) 11 O ( 0.000000, 0.000000, 0.002746) 12 O ( 0.000000, 0.000000, -0.182319) 13 O ( 0.000000, 0.000000, 0.018427) 14 O ( 0.000000, 0.000000, 0.003307) 15 O ( 0.000000, 0.000000, 0.023604) 16 O ( 0.000000, 0.000000, -0.006833) 17 O ( 0.000000, 0.000000, -0.006828) 18 O ( 0.000000, 0.000000, -0.007778) 19 O ( 0.000000, 0.000000, -0.006570) 20 O ( 0.000000, 0.000000, -0.000811) 21 O ( 0.000000, 0.000000, -0.000805) 22 O ( 0.000000, 0.000000, 0.026606) 23 O ( 0.000000, 0.000000, 0.041108) 24 O ( 0.000000, 0.000000, 0.000719) 25 O ( 0.000000, 0.000000, 0.000716) 26 O ( 0.000000, 0.000000, -0.162493) 27 O ( 0.000000, 0.000000, 0.022631) 28 O ( 0.000000, 0.000000, 0.022183) 29 O ( 0.000000, 0.000000, 0.002710) 30 O ( 0.000000, 0.000000, 0.025570) 31 O ( 0.000000, 0.000000, -0.007657) 32 O ( 0.000000, 0.000000, -0.007655) 33 O ( 0.000000, 0.000000, -0.009669) 34 O ( 0.000000, 0.000000, 0.001934) 35 O ( 0.000000, 0.000000, -0.000492) 36 O ( 0.000000, 0.000000, -0.000498) 37 O ( 0.000000, 0.000000, 0.029091) 38 O ( 0.000000, 0.000000, -0.006714) 39 O ( 0.000000, 0.000000, 0.000746) 40 O ( 0.000000, 0.000000, 0.000778) 41 O ( 0.000000, 0.000000, 0.095814) 42 O ( 0.000000, 0.000000, 0.004166) 43 O ( 0.000000, 0.000000, 0.004160) 44 O ( 0.000000, 0.000000, 0.138489) 45 O ( 0.000000, 0.000000, 0.136159) 46 O ( 0.000000, 0.000000, 0.133342) 47 Ru ( 0.000000, 0.000000, -0.135617) 48 Ru ( 0.000000, 0.000000, 0.565400) 49 Ru ( 0.000000, 0.000000, -0.061098) 50 Ru ( 0.000000, 0.000000, -0.003194) 51 Ru ( 0.000000, 0.000000, 0.120171) 52 Ru ( 0.000000, 0.000000, -0.196091) 53 Ru ( 0.000000, 0.000000, -0.006953) 54 Ru ( 0.000000, 0.000000, -0.831233) 55 Ru ( 0.000000, 0.000000, -0.110868) 56 Ru ( 0.000000, 0.000000, 0.541454) 57 Ru ( 0.000000, 0.000000, -0.066580) 58 Ru ( 0.000000, 0.000000, 0.014877) 59 Ru ( 0.000000, 0.000000, 0.117311) 60 Ru ( 0.000000, 0.000000, -0.076740) 61 Ru ( 0.000000, 0.000000, -0.087902) 62 Ru ( 0.000000, 0.000000, 0.557309) 63 Ru ( 0.000000, 0.000000, -0.074889) 64 Ru ( 0.000000, 0.000000, 0.023573) 65 Ru ( 0.000000, 0.000000, -0.089075) 66 Ru ( 0.000000, 0.000000, -0.023643) 67 Ru ( 0.000000, 0.000000, 0.010260) 68 O ( 0.000000, 0.000000, -0.010328) 69 O ( 0.000000, 0.000000, -0.038271) 70 O ( 0.000000, 0.000000, 0.018457) 71 Ni ( 0.000000, 0.000000, 0.443979) 72 Ni ( 0.000000, 0.000000, 0.418402) 73 Ni ( 0.000000, 0.000000, 0.964243) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.983092 Potential: -540.774185 External: +0.000000 XC: -386.797311 Entropy (-ST): -1.610787 Local: +24.416756 -------------------------- Free energy: -519.782434 Extrapolated: -518.977041 Dipole-layer corrected work functions: 5.651502, 6.836931 eV Spin contamination: 2.707169 electrons Fermi level: -6.24422 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.37358 0.26159 -6.25723 0.17749 0 341 -6.33739 0.23914 -6.19145 0.12369 0 342 -6.29669 0.20942 -6.18969 0.12232 0 343 -6.23212 0.15660 -6.16728 0.10554 1 340 -6.39668 0.27374 -6.24751 0.16941 1 341 -6.35629 0.25137 -6.18375 0.11776 1 342 -6.30524 0.21600 -6.14477 0.09001 1 343 -6.26553 0.18436 -6.12396 0.07701 No gap Forces in eV/Ang: 0 O -0.00030 0.02526 -0.36776 1 O 0.00011 -0.01076 0.41528 2 O -0.47748 -0.00399 -0.67125 3 O 0.47755 -0.00395 -0.67119 4 O -0.00014 -0.09233 -0.02623 5 O -0.00158 0.04123 0.43447 6 O -0.02496 0.01978 -0.07679 7 O 0.02461 0.01935 -0.07856 8 O -0.00124 0.01059 0.02772 9 O -0.00285 0.01001 0.02858 10 O -0.00345 -0.02002 0.00309 11 O 0.00090 -0.01908 0.00157 12 O -0.00940 0.03188 0.09764 13 O -0.00165 -0.00995 -0.10048 14 O -0.00033 -0.01217 -0.37180 15 O 0.00046 0.02024 0.40159 16 O -0.47656 0.00088 -0.67033 17 O 0.47667 0.00092 -0.67026 18 O -0.00029 -0.01973 -0.18535 19 O -0.00191 -0.09203 0.40256 20 O -0.05538 -0.02545 -0.04728 21 O 0.05502 -0.02563 -0.04934 22 O -0.00172 0.05331 0.02823 23 O -0.00697 -0.03408 -0.01337 24 O -0.00109 0.01449 -0.02748 25 O 0.00326 0.01480 -0.02274 26 O -0.01050 -0.05022 0.10074 27 O 0.03232 -0.04138 -0.01983 28 O -0.02080 -0.02910 -0.02523 29 O -0.00008 -0.01455 -0.34580 30 O 0.00036 -0.01165 0.41820 31 O -0.47455 0.00310 -0.67368 32 O 0.47460 0.00301 -0.67361 33 O 0.00167 0.11270 -0.01295 34 O -0.00313 0.03922 0.47384 35 O -0.01927 0.00279 -0.04458 36 O 0.01894 0.00342 -0.04587 37 O 0.00831 0.04107 -0.03079 38 O 0.00663 -0.02762 0.08473 39 O 0.02414 0.00538 -0.01953 40 O -0.02655 0.00179 -0.02103 41 O -0.00393 0.02592 -0.00849 42 O -0.04530 -0.00967 0.04328 43 O 0.05016 -0.01613 0.04912 44 O 0.00005 0.00522 1.50394 45 O 0.00000 -0.00798 1.51261 46 O 0.00011 0.00123 1.50807 47 Ru -0.00000 0.00324 1.66402 48 Ru -0.00025 0.00948 -2.45318 49 Ru -0.00039 0.04057 0.27759 50 Ru 0.00090 0.01556 -0.28830 51 Ru -0.00186 -0.01370 0.02586 52 Ru -0.00011 -0.01709 -0.22010 53 Ru -0.00078 -0.22057 0.08332 54 Ru -0.00104 0.03811 0.04917 55 Ru -0.00004 -0.00107 1.66194 56 Ru -0.00043 0.00384 -2.42712 57 Ru -0.00163 -0.04036 0.49259 58 Ru 0.00150 -0.00239 -0.35017 59 Ru -0.00049 0.00175 0.01740 60 Ru 0.00098 0.01029 -0.20088 61 Ru -0.00003 -0.00281 1.65889 62 Ru -0.00025 -0.01173 -2.44563 63 Ru -0.00094 0.00826 0.29191 64 Ru 0.00109 -0.01145 -0.35850 65 Ru -0.00116 0.01576 -0.01154 66 Ru -0.00225 -0.01378 0.07431 67 Ru 0.00182 0.18216 0.10704 68 O -0.01396 0.14043 0.10203 69 O -0.00404 -0.15544 0.10988 70 O -0.00536 -0.00435 -0.10725 71 Ni -0.00083 0.03610 0.02759 72 Ni -0.00169 -0.04344 -0.00244 73 Ni -0.00345 0.04254 0.08992 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu 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 3.197210 0.013898 20.157319 ( 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 -0.001675 0.007606 23.360355 ( 0.0000, 0.0000, 0.0000) 9 O 3.196183 0.003752 22.735350 ( 0.0000, 0.0000, 0.0000) 10 O 1.234812 1.545502 21.419866 ( 0.0000, 0.0000, 0.0000) 11 O 5.158770 1.545741 21.419868 ( 0.0000, 0.0000, 0.0000) 12 O -0.011409 0.083156 25.824324 ( 0.0000, 0.0000, 0.0000) 13 O 4.396866 1.554792 24.713444 ( 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 3.196736 3.100823 20.175346 ( 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 -0.001246 3.095230 23.363773 ( 0.0000, 0.0000, 0.0000) 23 O 3.195977 3.104416 22.559448 ( 0.0000, 0.0000, 0.0000) 24 O 1.239714 4.654379 21.406554 ( 0.0000, 0.0000, 0.0000) 25 O 5.152677 4.653545 21.406646 ( 0.0000, 0.0000, 0.0000) 26 O -0.011215 3.035952 25.825996 ( 0.0000, 0.0000, 0.0000) 27 O 4.401351 4.680851 24.657082 ( 0.0000, 0.0000, 0.0000) 28 O 1.985961 4.679672 24.652986 ( 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 3.196852 6.208489 20.163359 ( 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 -0.001692 6.216299 23.290056 ( 0.0000, 0.0000, 0.0000) 38 O 3.196168 6.211739 22.653575 ( 0.0000, 0.0000, 0.0000) 39 O 1.254174 7.782699 21.403870 ( 0.0000, 0.0000, 0.0000) 40 O 5.138002 7.782889 21.402839 ( 0.0000, 0.0000, 0.0000) 41 O -0.003139 6.226084 25.710541 ( 0.0000, 0.0000, 0.0000) 42 O 4.412279 7.729074 24.589367 ( 0.0000, 0.0000, 0.0000) 43 O 1.975851 7.732682 24.587237 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001137 -0.009489 21.444739 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196920 1.516317 21.451136 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194393 -0.001481 24.896376 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003474 1.562635 24.773024 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001089 3.106773 21.444928 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196091 4.686288 21.432420 ( 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 -0.001671 6.216434 21.443109 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196217 7.778281 21.452833 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193311 6.174120 24.966516 ( 0.0000, 0.0000, 0.0000) 68 O 3.184689 6.247162 26.633806 ( 0.0000, 0.0000, 0.0000) 69 O 3.198193 -0.095234 26.577119 ( 0.0000, 0.0000, 0.0000) 70 O 1.991094 1.554683 24.718194 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003567 7.731802 24.576310 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003568 4.725470 24.577757 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.194341 3.130956 24.479344 ( 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 07:00:46 -2.45 +inf -519.021456 3 1 +2.4524 iter: 2 07:01:47 -2.69 -2.76 -523.098807 3 1 +2.0203 iter: 3 07:02:49 -2.76 -1.82 -518.926230 2 1 +2.4143 iter: 4 07:03:49 -3.43 -2.90 -518.971950 3 1 +2.4365 iter: 5 07:04:50 -3.69 -3.08 -518.979742 3 1 +2.4930 iter: 6 07:05:51 -4.08 -3.16 -518.984903 3 1 +2.4590 iter: 7 07:06:51 -4.48 -3.51 -518.984287 2 1 +2.4589 iter: 8 07:07:50 -4.93 -3.37 -518.987280 3 1 +2.4555 iter: 9 07:08:51 -5.36 -3.56 -518.985238 3 1 +2.4547 iter: 10 07:09:52 -5.46 -3.74 -518.985110 2 1 +2.4605 iter: 11 07:10:52 -6.18 -3.79 -518.985544 2 1 +2.4585 iter: 12 07:11:52 -6.06 -3.70 -518.984907 2 1 +2.4688 iter: 13 07:12:53 -5.87 -3.72 -518.984781 3 1 +2.4615 iter: 14 07:13:53 -5.98 -3.95 -518.985003 2 1 +2.4619 iter: 15 07:14:53 -6.09 -3.99 -518.984753 2 1 +2.4638 iter: 16 07:15:54 -6.33 -4.07 -518.985423 2 1 +2.4629 iter: 17 07:16:55 -6.67 -4.13 -518.984797 2 1 +2.4647 iter: 18 07:17:56 -6.86 -4.29 -518.985243 2 1 +2.4648 iter: 19 07:18:56 -6.93 -4.40 -518.985098 2 1 +2.4636 iter: 20 07:19:58 -7.47 -4.50 -518.985063 2 1 +2.4656 Converged after 20 iterations. Dipole moment: (-56.794968, -47.942612, -0.391193) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.458171) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003221) 1 O ( 0.000000, 0.000000, 0.026417) 2 O ( 0.000000, 0.000000, -0.008511) 3 O ( 0.000000, 0.000000, -0.008510) 4 O ( 0.000000, 0.000000, -0.019481) 5 O ( 0.000000, 0.000000, -0.005909) 6 O ( 0.000000, 0.000000, -0.000460) 7 O ( 0.000000, 0.000000, -0.000452) 8 O ( 0.000000, 0.000000, 0.025891) 9 O ( 0.000000, 0.000000, -0.001832) 10 O ( 0.000000, 0.000000, 0.002762) 11 O ( 0.000000, 0.000000, 0.002646) 12 O ( 0.000000, 0.000000, -0.183036) 13 O ( 0.000000, 0.000000, 0.018813) 14 O ( 0.000000, 0.000000, 0.003301) 15 O ( 0.000000, 0.000000, 0.023717) 16 O ( 0.000000, 0.000000, -0.006915) 17 O ( 0.000000, 0.000000, -0.006910) 18 O ( 0.000000, 0.000000, -0.007850) 19 O ( 0.000000, 0.000000, -0.006521) 20 O ( 0.000000, 0.000000, -0.000810) 21 O ( 0.000000, 0.000000, -0.000803) 22 O ( 0.000000, 0.000000, 0.026624) 23 O ( 0.000000, 0.000000, 0.041004) 24 O ( 0.000000, 0.000000, 0.000700) 25 O ( 0.000000, 0.000000, 0.000690) 26 O ( 0.000000, 0.000000, -0.161366) 27 O ( 0.000000, 0.000000, 0.023805) 28 O ( 0.000000, 0.000000, 0.023330) 29 O ( 0.000000, 0.000000, 0.002649) 30 O ( 0.000000, 0.000000, 0.025666) 31 O ( 0.000000, 0.000000, -0.007786) 32 O ( 0.000000, 0.000000, -0.007783) 33 O ( 0.000000, 0.000000, -0.009924) 34 O ( 0.000000, 0.000000, 0.001980) 35 O ( 0.000000, 0.000000, -0.000478) 36 O ( 0.000000, 0.000000, -0.000485) 37 O ( 0.000000, 0.000000, 0.029929) 38 O ( 0.000000, 0.000000, -0.006566) 39 O ( 0.000000, 0.000000, 0.000673) 40 O ( 0.000000, 0.000000, 0.000702) 41 O ( 0.000000, 0.000000, 0.101309) 42 O ( 0.000000, 0.000000, 0.004567) 43 O ( 0.000000, 0.000000, 0.004572) 44 O ( 0.000000, 0.000000, 0.138625) 45 O ( 0.000000, 0.000000, 0.136279) 46 O ( 0.000000, 0.000000, 0.133613) 47 Ru ( 0.000000, 0.000000, -0.137490) 48 Ru ( 0.000000, 0.000000, 0.566303) 49 Ru ( 0.000000, 0.000000, -0.060209) 50 Ru ( 0.000000, 0.000000, -0.002758) 51 Ru ( 0.000000, 0.000000, 0.116903) 52 Ru ( 0.000000, 0.000000, -0.201533) 53 Ru ( 0.000000, 0.000000, -0.007521) 54 Ru ( 0.000000, 0.000000, -0.833194) 55 Ru ( 0.000000, 0.000000, -0.111368) 56 Ru ( 0.000000, 0.000000, 0.543243) 57 Ru ( 0.000000, 0.000000, -0.066136) 58 Ru ( 0.000000, 0.000000, 0.014489) 59 Ru ( 0.000000, 0.000000, 0.119376) 60 Ru ( 0.000000, 0.000000, -0.079743) 61 Ru ( 0.000000, 0.000000, -0.090244) 62 Ru ( 0.000000, 0.000000, 0.559274) 63 Ru ( 0.000000, 0.000000, -0.074438) 64 Ru ( 0.000000, 0.000000, 0.024229) 65 Ru ( 0.000000, 0.000000, -0.090655) 66 Ru ( 0.000000, 0.000000, -0.023093) 67 Ru ( 0.000000, 0.000000, 0.009825) 68 O ( 0.000000, 0.000000, -0.010650) 69 O ( 0.000000, 0.000000, -0.038171) 70 O ( 0.000000, 0.000000, 0.018813) 71 Ni ( 0.000000, 0.000000, 0.454948) 72 Ni ( 0.000000, 0.000000, 0.424474) 73 Ni ( 0.000000, 0.000000, 0.971371) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.867882 Potential: -540.730701 External: +0.000000 XC: -386.742043 Entropy (-ST): -1.610261 Local: +24.424930 -------------------------- Free energy: -519.790194 Extrapolated: -518.985063 Dipole-layer corrected work functions: 5.652617, 6.839464 eV Spin contamination: 2.724903 electrons Fermi level: -6.24604 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.37755 0.26279 -6.25827 0.17684 0 341 -6.34157 0.24073 -6.19282 0.12333 0 342 -6.29966 0.21031 -6.19204 0.12273 0 343 -6.23674 0.15892 -6.16797 0.10472 1 340 -6.39930 0.27413 -6.24882 0.16898 1 341 -6.36072 0.25298 -6.18573 0.11788 1 342 -6.30639 0.21548 -6.14581 0.08949 1 343 -6.26595 0.18320 -6.12437 0.07617 No gap Forces in eV/Ang: 0 O -0.00033 0.02588 -0.36921 1 O 0.00011 -0.00854 0.41133 2 O -0.47776 -0.00425 -0.67227 3 O 0.47784 -0.00422 -0.67222 4 O -0.00021 -0.10853 -0.03964 5 O -0.00178 0.04006 0.43943 6 O -0.02383 0.01652 -0.07825 7 O 0.02346 0.01611 -0.08005 8 O -0.00173 0.00863 0.03188 9 O -0.00281 0.01235 -0.02110 10 O 0.00007 -0.01227 -0.00913 11 O -0.00264 -0.01149 -0.01089 12 O -0.00210 0.04617 0.07141 13 O -0.00755 -0.05787 -0.09327 14 O -0.00035 -0.01278 -0.37328 15 O 0.00045 0.02041 0.39145 16 O -0.47697 0.00121 -0.67143 17 O 0.47709 0.00127 -0.67136 18 O -0.00205 -0.01947 -0.17006 19 O -0.00202 -0.09429 0.40914 20 O -0.05496 -0.02234 -0.04701 21 O 0.05465 -0.02249 -0.04911 22 O -0.00253 0.04148 0.01643 23 O 0.00401 -0.01148 -0.07695 24 O 0.00635 0.00886 -0.03850 25 O -0.00367 0.00922 -0.03615 26 O -0.00366 -0.03614 0.10264 27 O -0.00374 0.01771 -0.01953 28 O 0.01345 0.02286 -0.00164 29 O -0.00011 -0.01504 -0.34681 30 O 0.00029 -0.01238 0.41496 31 O -0.47498 0.00297 -0.67466 32 O 0.47503 0.00288 -0.67459 33 O 0.00067 0.11458 -0.01856 34 O -0.00320 0.04204 0.46593 35 O -0.01688 0.00292 -0.04916 36 O 0.01660 0.00350 -0.05038 37 O 0.00574 0.03495 -0.01324 38 O 0.00429 -0.02600 0.00131 39 O 0.00919 0.00349 -0.00756 40 O -0.00801 0.00163 -0.00667 41 O -0.00654 0.00893 -0.02763 42 O 0.00135 -0.00228 0.02634 43 O 0.00808 -0.01186 0.03218 44 O 0.00005 0.00376 1.50525 45 O -0.00001 -0.00770 1.51310 46 O 0.00013 0.00259 1.50922 47 Ru -0.00000 0.00352 1.66348 48 Ru -0.00026 0.01083 -2.45707 49 Ru -0.00032 0.02429 0.25201 50 Ru 0.00093 0.01577 -0.28767 51 Ru -0.00212 -0.00835 0.02419 52 Ru -0.00100 0.01572 -0.09088 53 Ru -0.00095 -0.03753 0.07582 54 Ru -0.00179 -0.01334 0.03061 55 Ru -0.00005 -0.00100 1.66162 56 Ru -0.00042 0.00193 -2.43232 57 Ru -0.00157 -0.04085 0.43640 58 Ru 0.00166 -0.00404 -0.35334 59 Ru 0.00001 0.00512 0.02479 60 Ru 0.00116 -0.02117 -0.08077 61 Ru -0.00003 -0.00322 1.65798 62 Ru -0.00025 -0.01188 -2.45267 63 Ru -0.00080 0.02142 0.26717 64 Ru 0.00122 -0.00961 -0.35990 65 Ru -0.00059 0.01244 -0.00888 66 Ru -0.00168 -0.01900 0.07865 67 Ru 0.00443 -0.01867 0.06886 68 O 0.00733 0.10634 0.07623 69 O -0.00593 -0.08680 0.05228 70 O -0.00015 -0.05570 -0.09756 71 Ni 0.00012 0.03735 0.02374 72 Ni -0.00080 -0.01568 0.00582 73 Ni -0.00341 0.03437 0.25924 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu 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 3.197204 0.011095 20.156307 ( 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 -0.001716 0.007828 23.361274 ( 0.0000, 0.0000, 0.0000) 9 O 3.196102 0.004070 22.735560 ( 0.0000, 0.0000, 0.0000) 10 O 1.234691 1.545006 21.419794 ( 0.0000, 0.0000, 0.0000) 11 O 5.158811 1.545272 21.419750 ( 0.0000, 0.0000, 0.0000) 12 O -0.011607 0.084381 25.826778 ( 0.0000, 0.0000, 0.0000) 13 O 4.396602 1.553797 24.711282 ( 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 3.196699 3.100262 20.170400 ( 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 -0.001304 3.096646 23.364489 ( 0.0000, 0.0000, 0.0000) 23 O 3.196037 3.103924 22.556468 ( 0.0000, 0.0000, 0.0000) 24 O 1.239749 4.654740 21.405579 ( 0.0000, 0.0000, 0.0000) 25 O 5.152708 4.653915 21.405774 ( 0.0000, 0.0000, 0.0000) 26 O -0.011440 3.034758 25.829061 ( 0.0000, 0.0000, 0.0000) 27 O 4.401588 4.680490 24.657304 ( 0.0000, 0.0000, 0.0000) 28 O 1.986013 4.679514 24.653432 ( 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 3.196885 6.211672 20.162766 ( 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 -0.001475 6.217398 23.289371 ( 0.0000, 0.0000, 0.0000) 38 O 3.196305 6.210904 22.654865 ( 0.0000, 0.0000, 0.0000) 39 O 1.254697 7.782830 21.403443 ( 0.0000, 0.0000, 0.0000) 40 O 5.137462 7.782943 21.402409 ( 0.0000, 0.0000, 0.0000) 41 O -0.003281 6.226682 25.709992 ( 0.0000, 0.0000, 0.0000) 42 O 4.411796 7.728881 24.590449 ( 0.0000, 0.0000, 0.0000) 43 O 1.976541 7.732263 24.588496 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001198 -0.009867 21.445489 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196900 1.515949 21.446650 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194364 -0.004568 24.898992 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003514 1.562993 24.774382 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001095 3.106839 21.445571 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196118 4.686413 21.428282 ( 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 -0.001699 6.216871 21.442763 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196158 7.777805 21.455041 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193406 6.175828 24.969231 ( 0.0000, 0.0000, 0.0000) 68 O 3.184696 6.251056 26.636669 ( 0.0000, 0.0000, 0.0000) 69 O 3.198036 -0.099017 26.579693 ( 0.0000, 0.0000, 0.0000) 70 O 1.991151 1.553799 24.715859 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003575 7.732878 24.577041 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003601 4.724917 24.577852 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.194259 3.131781 24.481104 ( 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 07:22:13 -3.07 +inf -519.429983 3 1 +2.1987 iter: 2 07:23:15 -1.97 -2.30 -564.885082 2 1 +0.4677 iter: 3 07:24:16 -2.05 -1.32 -518.910346 4 1 +2.3288 iter: 4 07:25:16 -2.78 -2.65 -518.980009 4 1 +2.3020 iter: 5 07:26:16 -3.36 -2.89 -518.996809 3 1 +2.4020 iter: 6 07:27:18 -3.67 -3.09 -518.996586 3 1 +2.4257 iter: 7 07:28:19 -3.90 -3.23 -518.989235 3 1 +2.4308 iter: 8 07:29:19 -4.68 -3.56 -518.989550 3 1 +2.4544 iter: 9 07:30:20 -4.86 -3.59 -518.993251 3 1 +2.4594 iter: 10 07:31:21 -5.37 -3.54 -518.989854 2 1 +2.4689 iter: 11 07:32:20 -5.72 -3.85 -518.990064 2 1 +2.4674 iter: 12 07:33:20 -6.00 -3.79 -518.990462 2 1 +2.4662 iter: 13 07:34:21 -6.39 -3.85 -518.990269 2 1 +2.4608 iter: 14 07:35:22 -6.34 -3.89 -518.990379 2 1 +2.4662 iter: 15 07:36:22 -6.28 -4.08 -518.990226 2 1 +2.4671 iter: 16 07:37:22 -6.58 -4.18 -518.989831 2 1 +2.4707 iter: 17 07:38:23 -6.46 -3.95 -518.991070 2 1 +2.4678 iter: 18 07:39:23 -6.39 -3.97 -518.990142 2 1 +2.4699 iter: 19 07:40:23 -6.82 -4.53 -518.990149 2 1 +2.4725 iter: 20 07:41:24 -6.88 -4.32 -518.990178 2 1 +2.4709 iter: 21 07:42:25 -7.25 -4.55 -518.990298 2 1 +2.4721 iter: 22 07:43:26 -7.71 -4.69 -518.990372 2 1 +2.4728 Converged after 22 iterations. Dipole moment: (-56.761055, -47.297241, -0.391853) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.465817) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003259) 1 O ( 0.000000, 0.000000, 0.026367) 2 O ( 0.000000, 0.000000, -0.008551) 3 O ( 0.000000, 0.000000, -0.008550) 4 O ( 0.000000, 0.000000, -0.019444) 5 O ( 0.000000, 0.000000, -0.005949) 6 O ( 0.000000, 0.000000, -0.000428) 7 O ( 0.000000, 0.000000, -0.000420) 8 O ( 0.000000, 0.000000, 0.026272) 9 O ( 0.000000, 0.000000, -0.001642) 10 O ( 0.000000, 0.000000, 0.002700) 11 O ( 0.000000, 0.000000, 0.002581) 12 O ( 0.000000, 0.000000, -0.184285) 13 O ( 0.000000, 0.000000, 0.018484) 14 O ( 0.000000, 0.000000, 0.003332) 15 O ( 0.000000, 0.000000, 0.023765) 16 O ( 0.000000, 0.000000, -0.006987) 17 O ( 0.000000, 0.000000, -0.006980) 18 O ( 0.000000, 0.000000, -0.007877) 19 O ( 0.000000, 0.000000, -0.006574) 20 O ( 0.000000, 0.000000, -0.000797) 21 O ( 0.000000, 0.000000, -0.000789) 22 O ( 0.000000, 0.000000, 0.027226) 23 O ( 0.000000, 0.000000, 0.041795) 24 O ( 0.000000, 0.000000, 0.000673) 25 O ( 0.000000, 0.000000, 0.000657) 26 O ( 0.000000, 0.000000, -0.160750) 27 O ( 0.000000, 0.000000, 0.023957) 28 O ( 0.000000, 0.000000, 0.023486) 29 O ( 0.000000, 0.000000, 0.002684) 30 O ( 0.000000, 0.000000, 0.025636) 31 O ( 0.000000, 0.000000, -0.007888) 32 O ( 0.000000, 0.000000, -0.007885) 33 O ( 0.000000, 0.000000, -0.009877) 34 O ( 0.000000, 0.000000, 0.001975) 35 O ( 0.000000, 0.000000, -0.000440) 36 O ( 0.000000, 0.000000, -0.000448) 37 O ( 0.000000, 0.000000, 0.030409) 38 O ( 0.000000, 0.000000, -0.006519) 39 O ( 0.000000, 0.000000, 0.000605) 40 O ( 0.000000, 0.000000, 0.000630) 41 O ( 0.000000, 0.000000, 0.100701) 42 O ( 0.000000, 0.000000, 0.004706) 43 O ( 0.000000, 0.000000, 0.004716) 44 O ( 0.000000, 0.000000, 0.138414) 45 O ( 0.000000, 0.000000, 0.136176) 46 O ( 0.000000, 0.000000, 0.133511) 47 Ru ( 0.000000, 0.000000, -0.138199) 48 Ru ( 0.000000, 0.000000, 0.565603) 49 Ru ( 0.000000, 0.000000, -0.059493) 50 Ru ( 0.000000, 0.000000, -0.002300) 51 Ru ( 0.000000, 0.000000, 0.114090) 52 Ru ( 0.000000, 0.000000, -0.202292) 53 Ru ( 0.000000, 0.000000, -0.007646) 54 Ru ( 0.000000, 0.000000, -0.835281) 55 Ru ( 0.000000, 0.000000, -0.111293) 56 Ru ( 0.000000, 0.000000, 0.543327) 57 Ru ( 0.000000, 0.000000, -0.065188) 58 Ru ( 0.000000, 0.000000, 0.014233) 59 Ru ( 0.000000, 0.000000, 0.120218) 60 Ru ( 0.000000, 0.000000, -0.079009) 61 Ru ( 0.000000, 0.000000, -0.091792) 62 Ru ( 0.000000, 0.000000, 0.558473) 63 Ru ( 0.000000, 0.000000, -0.074059) 64 Ru ( 0.000000, 0.000000, 0.024967) 65 Ru ( 0.000000, 0.000000, -0.091692) 66 Ru ( 0.000000, 0.000000, -0.024551) 67 Ru ( 0.000000, 0.000000, 0.010025) 68 O ( 0.000000, 0.000000, -0.010742) 69 O ( 0.000000, 0.000000, -0.037847) 70 O ( 0.000000, 0.000000, 0.018468) 71 Ni ( 0.000000, 0.000000, 0.462692) 72 Ni ( 0.000000, 0.000000, 0.428060) 73 Ni ( 0.000000, 0.000000, 0.972836) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.404542 Potential: -540.369011 External: +0.000000 XC: -386.654168 Entropy (-ST): -1.610593 Local: +24.433561 -------------------------- Free energy: -519.795669 Extrapolated: -518.990372 Dipole-layer corrected work functions: 5.651039, 6.839888 eV Spin contamination: 2.730867 electrons Fermi level: -6.24546 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.37938 0.26412 -6.25758 0.17676 0 341 -6.34236 0.24164 -6.19223 0.12332 0 342 -6.29886 0.21014 -6.19102 0.12239 0 343 -6.23710 0.15970 -6.16656 0.10413 1 340 -6.39917 0.27435 -6.24856 0.16925 1 341 -6.36069 0.25331 -6.18524 0.11795 1 342 -6.30487 0.21476 -6.14494 0.08931 1 343 -6.26601 0.18373 -6.12425 0.07644 No gap Forces in eV/Ang: 0 O -0.00033 0.02662 -0.36754 1 O 0.00010 -0.00640 0.40712 2 O -0.47725 -0.00415 -0.67119 3 O 0.47734 -0.00412 -0.67114 4 O 0.00006 -0.08375 -0.02887 5 O -0.00189 0.03901 0.44159 6 O -0.02308 0.01282 -0.07891 7 O 0.02268 0.01240 -0.08078 8 O -0.00195 0.00184 0.02177 9 O -0.00256 0.00549 -0.04310 10 O -0.00314 -0.00768 -0.01380 11 O 0.00084 -0.00709 -0.01548 12 O 0.00212 0.04779 0.06404 13 O -0.00495 -0.05677 -0.07016 14 O -0.00037 -0.01341 -0.37166 15 O 0.00047 0.02051 0.38376 16 O -0.47652 0.00115 -0.67032 17 O 0.47665 0.00122 -0.67025 18 O -0.00033 -0.00958 -0.12685 19 O -0.00200 -0.09573 0.41143 20 O -0.05481 -0.01869 -0.04625 21 O 0.05449 -0.01881 -0.04841 22 O -0.00267 0.03124 0.01477 23 O 0.00675 -0.00258 -0.01501 24 O 0.00293 0.00599 -0.03938 25 O -0.00059 0.00665 -0.04013 26 O 0.00192 -0.04410 0.08477 27 O -0.00924 0.03376 -0.00725 28 O 0.01590 0.03623 0.01021 29 O -0.00012 -0.01542 -0.34493 30 O 0.00026 -0.01347 0.41184 31 O -0.47439 0.00291 -0.67351 32 O 0.47444 0.00282 -0.67344 33 O 0.00034 0.07897 -0.01917 34 O -0.00322 0.04382 0.46292 35 O -0.01379 0.00243 -0.05528 36 O 0.01351 0.00301 -0.05650 37 O 0.00480 0.02692 -0.01055 38 O 0.00175 -0.02058 -0.03228 39 O 0.00207 0.00446 0.00048 40 O 0.00038 0.00315 0.00288 41 O -0.00745 0.00382 -0.02098 42 O 0.00858 0.00232 0.01925 43 O 0.00065 -0.00861 0.02419 44 O 0.00004 0.00315 1.50981 45 O -0.00001 -0.00750 1.51714 46 O 0.00013 0.00323 1.51367 47 Ru -0.00000 0.00418 1.66603 48 Ru -0.00028 0.01185 -2.45312 49 Ru -0.00026 0.01360 0.24606 50 Ru 0.00096 0.01680 -0.28467 51 Ru -0.00132 0.00279 0.02194 52 Ru -0.00130 -0.00446 -0.01417 53 Ru 0.00016 0.02398 0.05163 54 Ru -0.00309 -0.00541 0.04476 55 Ru -0.00005 -0.00108 1.66432 56 Ru -0.00043 0.00037 -2.42881 57 Ru -0.00164 -0.04223 0.40247 58 Ru 0.00175 -0.00667 -0.35197 59 Ru 0.00023 0.00825 0.02813 60 Ru 0.00112 -0.01491 -0.01795 61 Ru -0.00004 -0.00385 1.66024 62 Ru -0.00024 -0.01181 -2.44850 63 Ru -0.00069 0.03091 0.26474 64 Ru 0.00130 -0.00767 -0.35629 65 Ru 0.00007 -0.00044 -0.00187 66 Ru -0.00082 -0.00671 0.06138 67 Ru 0.00525 -0.06646 0.05857 68 O 0.00706 0.08974 0.06649 69 O -0.00634 -0.04188 0.03254 70 O -0.00292 -0.05839 -0.07337 71 Ni 0.00104 0.02314 0.02333 72 Ni -0.00003 0.00315 0.01291 73 Ni -0.00181 0.01108 0.19415 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu 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 3.197203 0.005255 20.154502 ( 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 -0.001826 0.008211 23.362920 ( 0.0000, 0.0000, 0.0000) 9 O 3.195930 0.004592 22.734400 ( 0.0000, 0.0000, 0.0000) 10 O 1.234539 1.544254 21.419278 ( 0.0000, 0.0000, 0.0000) 11 O 5.158804 1.544567 21.419127 ( 0.0000, 0.0000, 0.0000) 12 O -0.011713 0.087080 25.831634 ( 0.0000, 0.0000, 0.0000) 13 O 4.396292 1.551125 24.705850 ( 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 3.196666 3.099387 20.160702 ( 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 -0.001461 3.099178 23.365759 ( 0.0000, 0.0000, 0.0000) 23 O 3.196264 3.103149 22.555648 ( 0.0000, 0.0000, 0.0000) 24 O 1.239911 4.655307 21.403289 ( 0.0000, 0.0000, 0.0000) 25 O 5.152697 4.654514 21.403562 ( 0.0000, 0.0000, 0.0000) 26 O -0.011585 3.031794 25.834971 ( 0.0000, 0.0000, 0.0000) 27 O 4.401874 4.681026 24.656170 ( 0.0000, 0.0000, 0.0000) 28 O 1.986278 4.680408 24.653009 ( 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 3.196937 6.217743 20.161729 ( 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 -0.001090 6.219505 23.288292 ( 0.0000, 0.0000, 0.0000) 38 O 3.196517 6.209342 22.655345 ( 0.0000, 0.0000, 0.0000) 39 O 1.255287 7.783123 21.403048 ( 0.0000, 0.0000, 0.0000) 40 O 5.136935 7.783104 21.402088 ( 0.0000, 0.0000, 0.0000) 41 O -0.003688 6.227404 25.708825 ( 0.0000, 0.0000, 0.0000) 42 O 4.411214 7.728762 24.592243 ( 0.0000, 0.0000, 0.0000) 43 O 1.977633 7.731534 24.590637 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001301 -0.010121 21.446956 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196838 1.515427 21.440706 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194342 -0.008801 24.902923 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003660 1.563502 24.777128 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001094 3.107208 21.447053 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196186 4.685980 21.422653 ( 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 -0.001722 6.217320 21.442359 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196072 7.777166 21.459283 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193676 6.177446 24.973941 ( 0.0000, 0.0000, 0.0000) 68 O 3.184754 6.257872 26.641859 ( 0.0000, 0.0000, 0.0000) 69 O 3.197673 -0.104143 26.583552 ( 0.0000, 0.0000, 0.0000) 70 O 1.990985 1.551177 24.710057 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003550 7.734751 24.578642 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003644 4.723943 24.578310 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.194105 3.133138 24.493212 ( 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 07:45:43 -2.61 +inf -519.324036 3 1 +2.5961 iter: 2 07:46:45 -1.94 -2.32 -555.205203 4 1 +2.1930 iter: 3 07:47:45 -2.03 -1.36 -519.031509 4 1 +1.9049 iter: 4 07:48:45 -2.66 -2.47 -518.965319 3 1 +2.3657 iter: 5 07:49:47 -3.13 -2.88 -518.993504 3 1 +2.3728 iter: 6 07:50:47 -3.59 -3.10 -518.995276 3 1 +2.4594 iter: 7 07:51:46 -4.09 -3.26 -518.996168 3 1 +2.4715 iter: 8 07:52:48 -4.61 -3.54 -518.998432 2 1 +2.4729 iter: 9 07:53:49 -5.11 -3.40 -518.997732 2 1 +2.4815 iter: 10 07:54:49 -5.37 -3.43 -518.995684 2 1 +2.4868 iter: 11 07:55:49 -5.66 -3.56 -518.995469 3 1 +2.5044 iter: 12 07:56:51 -5.73 -3.59 -518.996256 3 1 +2.4912 iter: 13 07:57:51 -5.51 -3.50 -518.996826 2 1 +2.4973 iter: 14 07:58:50 -5.29 -3.48 -518.995892 2 1 +2.4954 iter: 15 07:59:51 -5.71 -3.54 -518.997057 2 1 +2.4886 iter: 16 08:00:53 -5.59 -3.48 -518.995088 3 1 +2.4912 iter: 17 08:01:52 -5.10 -3.34 -518.995769 3 1 +2.4916 iter: 18 08:02:52 -5.62 -3.88 -518.995502 3 1 +2.4819 iter: 19 08:03:53 -5.65 -3.71 -518.994610 2 1 +2.4938 iter: 20 08:04:54 -6.37 -4.02 -518.995121 2 1 +2.4937 iter: 21 08:05:53 -6.30 -3.91 -518.994960 2 1 +2.4914 iter: 22 08:06:54 -6.44 -4.04 -518.994948 2 1 +2.4916 iter: 23 08:07:55 -6.33 -4.23 -518.994728 2 1 +2.4943 iter: 24 08:08:55 -6.77 -4.35 -518.994900 2 1 +2.4941 iter: 25 08:09:56 -7.10 -4.45 -518.994993 2 1 +2.4958 iter: 26 08:10:57 -7.08 -4.43 -518.995039 2 1 +2.4947 iter: 27 08:11:57 -6.89 -4.54 -518.995890 2 1 +2.4941 iter: 28 08:12:57 -6.66 -4.01 -518.994934 2 1 +2.4984 iter: 29 08:13:57 -6.90 -4.41 -518.995352 2 1 +2.4990 iter: 30 08:14:57 -7.17 -4.86 -518.995459 2 1 +2.4997 iter: 31 08:15:57 -7.56 -4.81 -518.995497 2 1 +2.5007 Converged after 31 iterations. Dipole moment: (-56.714582, -46.330220, -0.389355) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.494793) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003348) 1 O ( 0.000000, 0.000000, 0.026427) 2 O ( 0.000000, 0.000000, -0.008520) 3 O ( 0.000000, 0.000000, -0.008519) 4 O ( 0.000000, 0.000000, -0.019270) 5 O ( 0.000000, 0.000000, -0.006064) 6 O ( 0.000000, 0.000000, -0.000386) 7 O ( 0.000000, 0.000000, -0.000380) 8 O ( 0.000000, 0.000000, 0.026766) 9 O ( 0.000000, 0.000000, -0.001140) 10 O ( 0.000000, 0.000000, 0.002731) 11 O ( 0.000000, 0.000000, 0.002618) 12 O ( 0.000000, 0.000000, -0.187394) 13 O ( 0.000000, 0.000000, 0.017781) 14 O ( 0.000000, 0.000000, 0.003378) 15 O ( 0.000000, 0.000000, 0.024073) 16 O ( 0.000000, 0.000000, -0.006967) 17 O ( 0.000000, 0.000000, -0.006960) 18 O ( 0.000000, 0.000000, -0.007835) 19 O ( 0.000000, 0.000000, -0.006747) 20 O ( 0.000000, 0.000000, -0.000782) 21 O ( 0.000000, 0.000000, -0.000772) 22 O ( 0.000000, 0.000000, 0.028424) 23 O ( 0.000000, 0.000000, 0.043771) 24 O ( 0.000000, 0.000000, 0.000642) 25 O ( 0.000000, 0.000000, 0.000619) 26 O ( 0.000000, 0.000000, -0.161430) 27 O ( 0.000000, 0.000000, 0.023841) 28 O ( 0.000000, 0.000000, 0.023415) 29 O ( 0.000000, 0.000000, 0.002775) 30 O ( 0.000000, 0.000000, 0.025736) 31 O ( 0.000000, 0.000000, -0.007914) 32 O ( 0.000000, 0.000000, -0.007909) 33 O ( 0.000000, 0.000000, -0.009630) 34 O ( 0.000000, 0.000000, 0.002062) 35 O ( 0.000000, 0.000000, -0.000375) 36 O ( 0.000000, 0.000000, -0.000384) 37 O ( 0.000000, 0.000000, 0.031242) 38 O ( 0.000000, 0.000000, -0.006617) 39 O ( 0.000000, 0.000000, 0.000547) 40 O ( 0.000000, 0.000000, 0.000563) 41 O ( 0.000000, 0.000000, 0.102953) 42 O ( 0.000000, 0.000000, 0.004747) 43 O ( 0.000000, 0.000000, 0.004752) 44 O ( 0.000000, 0.000000, 0.138672) 45 O ( 0.000000, 0.000000, 0.136794) 46 O ( 0.000000, 0.000000, 0.133888) 47 Ru ( 0.000000, 0.000000, -0.138575) 48 Ru ( 0.000000, 0.000000, 0.568260) 49 Ru ( 0.000000, 0.000000, -0.058936) 50 Ru ( 0.000000, 0.000000, -0.002574) 51 Ru ( 0.000000, 0.000000, 0.112921) 52 Ru ( 0.000000, 0.000000, -0.199249) 53 Ru ( 0.000000, 0.000000, -0.008380) 54 Ru ( 0.000000, 0.000000, -0.847270) 55 Ru ( 0.000000, 0.000000, -0.110937) 56 Ru ( 0.000000, 0.000000, 0.546867) 57 Ru ( 0.000000, 0.000000, -0.063343) 58 Ru ( 0.000000, 0.000000, 0.013622) 59 Ru ( 0.000000, 0.000000, 0.121723) 60 Ru ( 0.000000, 0.000000, -0.072978) 61 Ru ( 0.000000, 0.000000, -0.092406) 62 Ru ( 0.000000, 0.000000, 0.558625) 63 Ru ( 0.000000, 0.000000, -0.073928) 64 Ru ( 0.000000, 0.000000, 0.025661) 65 Ru ( 0.000000, 0.000000, -0.095363) 66 Ru ( 0.000000, 0.000000, -0.029969) 67 Ru ( 0.000000, 0.000000, 0.010988) 68 O ( 0.000000, 0.000000, -0.010587) 69 O ( 0.000000, 0.000000, -0.037867) 70 O ( 0.000000, 0.000000, 0.017742) 71 Ni ( 0.000000, 0.000000, 0.476542) 72 Ni ( 0.000000, 0.000000, 0.438197) 73 Ni ( 0.000000, 0.000000, 0.977526) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +383.871656 Potential: -539.966516 External: +0.000000 XC: -386.543973 Entropy (-ST): -1.611714 Local: +24.449193 -------------------------- Free energy: -519.801354 Extrapolated: -518.995497 Dipole-layer corrected work functions: 5.651926, 6.833195 eV Spin contamination: 2.746252 electrons Fermi level: -6.24256 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.38231 0.26726 -6.25483 0.17688 0 341 -6.34247 0.24363 -6.18912 0.12316 0 342 -6.29523 0.20957 -6.18683 0.12139 0 343 -6.23682 0.16188 -6.16257 0.10335 1 340 -6.39713 0.27476 -6.24510 0.16878 1 341 -6.35999 0.25464 -6.18258 0.11813 1 342 -6.30024 0.21344 -6.14139 0.08888 1 343 -6.26309 0.18372 -6.12001 0.07565 No gap Forces in eV/Ang: 0 O -0.00033 0.02772 -0.36574 1 O 0.00008 -0.00292 0.40441 2 O -0.47674 -0.00420 -0.67437 3 O 0.47685 -0.00418 -0.67433 4 O 0.00063 -0.01731 0.00400 5 O -0.00203 0.03715 0.44941 6 O -0.02016 0.00646 -0.07968 7 O 0.01969 0.00604 -0.08157 8 O -0.00214 -0.00165 0.00770 9 O -0.00165 -0.00199 -0.04685 10 O -0.00214 0.00460 -0.01378 11 O 0.00137 0.00444 -0.01458 12 O 0.00676 0.03365 0.03066 13 O -0.00830 -0.04114 -0.01619 14 O -0.00039 -0.01439 -0.36922 15 O 0.00050 0.02084 0.37449 16 O -0.47607 0.00123 -0.67338 17 O 0.47621 0.00131 -0.67329 18 O 0.00465 0.01688 0.04907 19 O -0.00184 -0.09773 0.41896 20 O -0.05246 -0.01274 -0.04567 21 O 0.05213 -0.01287 -0.04790 22 O -0.00366 0.00947 0.01053 23 O 0.00486 0.00810 -0.02391 24 O 0.00273 -0.00106 -0.02911 25 O -0.00101 0.00037 -0.03497 26 O 0.01076 -0.02978 0.03701 27 O -0.03026 0.04953 0.03312 28 O 0.02830 0.05010 0.04155 29 O -0.00015 -0.01583 -0.34366 30 O 0.00020 -0.01528 0.41059 31 O -0.47369 0.00286 -0.67649 32 O 0.47374 0.00277 -0.67642 33 O 0.00069 -0.00669 -0.00321 34 O -0.00323 0.04681 0.45856 35 O -0.00978 0.00169 -0.06313 36 O 0.00952 0.00227 -0.06432 37 O 0.00263 0.00207 -0.01276 38 O -0.00050 -0.01737 -0.05729 39 O -0.00952 0.00365 0.01248 40 O 0.01153 0.00310 0.01615 41 O -0.00780 0.00324 -0.00465 42 O 0.01808 0.00879 0.00893 43 O -0.01346 -0.00189 0.01016 44 O 0.00004 0.00207 1.50544 45 O -0.00002 -0.00718 1.51140 46 O 0.00014 0.00444 1.50897 47 Ru -0.00000 0.00443 1.66161 48 Ru -0.00031 0.01283 -2.45779 49 Ru -0.00014 -0.01306 0.24273 50 Ru 0.00100 0.01910 -0.28078 51 Ru -0.00012 0.01261 0.00935 52 Ru -0.00140 -0.01134 0.08337 53 Ru 0.00091 0.09484 0.01445 54 Ru -0.00375 -0.02392 0.03234 55 Ru -0.00006 -0.00119 1.65991 56 Ru -0.00043 -0.00150 -2.43386 57 Ru -0.00176 -0.04503 0.34340 58 Ru 0.00185 -0.01169 -0.35111 59 Ru -0.00005 0.00818 0.01637 60 Ru 0.00121 -0.01481 0.06192 61 Ru -0.00004 -0.00405 1.65544 62 Ru -0.00022 -0.01180 -2.45134 63 Ru -0.00053 0.05537 0.26522 64 Ru 0.00143 -0.00458 -0.34914 65 Ru 0.00101 -0.00647 0.00044 66 Ru 0.00042 0.00306 -0.00059 67 Ru 0.00503 -0.11324 0.04535 68 O -0.00535 0.06664 0.05957 69 O -0.00456 0.00185 0.00243 70 O -0.00163 -0.04893 -0.01525 71 Ni 0.00238 0.00785 0.01430 72 Ni 0.00121 0.03552 0.01595 73 Ni 0.00098 -0.02839 0.02108 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu 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 3.197213 0.004299 20.154409 ( 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 -0.001871 0.008259 23.363244 ( 0.0000, 0.0000, 0.0000) 9 O 3.195885 0.004630 22.733655 ( 0.0000, 0.0000, 0.0000) 10 O 1.234510 1.544243 21.419034 ( 0.0000, 0.0000, 0.0000) 11 O 5.158804 1.544559 21.418860 ( 0.0000, 0.0000, 0.0000) 12 O -0.011626 0.087842 25.832692 ( 0.0000, 0.0000, 0.0000) 13 O 4.396112 1.550276 24.704854 ( 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 3.196731 3.099535 20.160371 ( 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 -0.001535 3.099625 23.366092 ( 0.0000, 0.0000, 0.0000) 23 O 3.196357 3.103164 22.555446 ( 0.0000, 0.0000, 0.0000) 24 O 1.239983 4.655353 21.402612 ( 0.0000, 0.0000, 0.0000) 25 O 5.152670 4.654586 21.402806 ( 0.0000, 0.0000, 0.0000) 26 O -0.011439 3.030992 25.836203 ( 0.0000, 0.0000, 0.0000) 27 O 4.401531 4.681708 24.656419 ( 0.0000, 0.0000, 0.0000) 28 O 1.986660 4.681138 24.653469 ( 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 6.218352 20.161610 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001007 6.219789 23.287969 ( 0.0000, 0.0000, 0.0000) 38 O 3.196536 6.208885 22.654649 ( 0.0000, 0.0000, 0.0000) 39 O 1.255210 7.783207 21.403188 ( 0.0000, 0.0000, 0.0000) 40 O 5.137048 7.783165 21.402290 ( 0.0000, 0.0000, 0.0000) 41 O -0.003852 6.227559 25.708636 ( 0.0000, 0.0000, 0.0000) 42 O 4.411351 7.728874 24.592615 ( 0.0000, 0.0000, 0.0000) 43 O 1.977622 7.731420 24.591067 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001314 -0.009992 21.447242 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196811 1.515113 21.440958 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194352 -0.008335 24.903547 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003730 1.563255 24.777862 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001095 3.107364 21.447408 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196212 4.685800 21.422622 ( 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 -0.001709 6.217323 21.442295 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196067 7.777142 21.459695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193784 6.176510 24.975170 ( 0.0000, 0.0000, 0.0000) 68 O 3.184689 6.259646 26.643382 ( 0.0000, 0.0000, 0.0000) 69 O 3.197564 -0.104733 26.584097 ( 0.0000, 0.0000, 0.0000) 70 O 1.990948 1.550213 24.709043 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003512 7.735093 24.579044 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003632 4.724285 24.578574 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.194100 3.132901 24.495233 ( 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 08:18:12 -3.86 +inf -519.130066 3 1 +2.5628 iter: 2 08:19:12 -2.38 -2.51 -534.224126 3 1 +1.8775 iter: 3 08:20:13 -2.45 -1.55 -518.998847 4 1 +2.1067 iter: 4 08:21:14 -3.04 -2.57 -518.954482 2 1 +2.3817 iter: 5 08:22:14 -3.40 -3.33 -518.985813 3 1 +2.4316 iter: 6 08:23:15 -3.77 -3.46 -518.996064 3 1 +2.4852 iter: 7 08:24:16 -4.25 -3.35 -518.996760 2 1 +2.4892 iter: 8 08:25:16 -4.80 -3.91 -518.997787 2 1 +2.4896 iter: 9 08:26:16 -5.30 -3.73 -518.996966 2 1 +2.4975 iter: 10 08:27:17 -5.55 -3.91 -518.996525 2 1 +2.5025 iter: 11 08:28:18 -5.98 -4.13 -518.997464 2 1 +2.5047 iter: 12 08:29:18 -6.33 -3.86 -518.997027 2 1 +2.5051 iter: 13 08:30:18 -6.55 -3.93 -518.996807 2 1 +2.5098 iter: 14 08:31:18 -6.94 -4.12 -518.996698 2 1 +2.5085 iter: 15 08:32:19 -6.66 -4.16 -518.996405 2 1 +2.5073 iter: 16 08:33:19 -6.75 -4.39 -518.996183 2 1 +2.5087 iter: 17 08:34:19 -6.94 -4.44 -518.996771 2 1 +2.5086 iter: 18 08:35:21 -7.04 -4.24 -518.996187 2 1 +2.5100 iter: 19 08:36:21 -7.14 -4.75 -518.996308 2 1 +2.5114 iter: 20 08:37:20 -7.25 -4.76 -518.996252 2 1 +2.5113 iter: 21 08:38:21 -7.78 -4.70 -518.996313 2 1 +2.5113 Converged after 21 iterations. Dipole moment: (-56.713899, -46.283488, -0.388644) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.506994) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003365) 1 O ( 0.000000, 0.000000, 0.026394) 2 O ( 0.000000, 0.000000, -0.008544) 3 O ( 0.000000, 0.000000, -0.008542) 4 O ( 0.000000, 0.000000, -0.019391) 5 O ( 0.000000, 0.000000, -0.006132) 6 O ( 0.000000, 0.000000, -0.000379) 7 O ( 0.000000, 0.000000, -0.000373) 8 O ( 0.000000, 0.000000, 0.026953) 9 O ( 0.000000, 0.000000, -0.001127) 10 O ( 0.000000, 0.000000, 0.002715) 11 O ( 0.000000, 0.000000, 0.002607) 12 O ( 0.000000, 0.000000, -0.187773) 13 O ( 0.000000, 0.000000, 0.017952) 14 O ( 0.000000, 0.000000, 0.003409) 15 O ( 0.000000, 0.000000, 0.024063) 16 O ( 0.000000, 0.000000, -0.006999) 17 O ( 0.000000, 0.000000, -0.006992) 18 O ( 0.000000, 0.000000, -0.007852) 19 O ( 0.000000, 0.000000, -0.006830) 20 O ( 0.000000, 0.000000, -0.000778) 21 O ( 0.000000, 0.000000, -0.000769) 22 O ( 0.000000, 0.000000, 0.028809) 23 O ( 0.000000, 0.000000, 0.043828) 24 O ( 0.000000, 0.000000, 0.000628) 25 O ( 0.000000, 0.000000, 0.000602) 26 O ( 0.000000, 0.000000, -0.161376) 27 O ( 0.000000, 0.000000, 0.024023) 28 O ( 0.000000, 0.000000, 0.023611) 29 O ( 0.000000, 0.000000, 0.002776) 30 O ( 0.000000, 0.000000, 0.025705) 31 O ( 0.000000, 0.000000, -0.007948) 32 O ( 0.000000, 0.000000, -0.007943) 33 O ( 0.000000, 0.000000, -0.009673) 34 O ( 0.000000, 0.000000, 0.002076) 35 O ( 0.000000, 0.000000, -0.000366) 36 O ( 0.000000, 0.000000, -0.000376) 37 O ( 0.000000, 0.000000, 0.031674) 38 O ( 0.000000, 0.000000, -0.006732) 39 O ( 0.000000, 0.000000, 0.000506) 40 O ( 0.000000, 0.000000, 0.000519) 41 O ( 0.000000, 0.000000, 0.107129) 42 O ( 0.000000, 0.000000, 0.004739) 43 O ( 0.000000, 0.000000, 0.004741) 44 O ( 0.000000, 0.000000, 0.138475) 45 O ( 0.000000, 0.000000, 0.136720) 46 O ( 0.000000, 0.000000, 0.133694) 47 Ru ( 0.000000, 0.000000, -0.138844) 48 Ru ( 0.000000, 0.000000, 0.568106) 49 Ru ( 0.000000, 0.000000, -0.058797) 50 Ru ( 0.000000, 0.000000, -0.002544) 51 Ru ( 0.000000, 0.000000, 0.112421) 52 Ru ( 0.000000, 0.000000, -0.199450) 53 Ru ( 0.000000, 0.000000, -0.008919) 54 Ru ( 0.000000, 0.000000, -0.849296) 55 Ru ( 0.000000, 0.000000, -0.111161) 56 Ru ( 0.000000, 0.000000, 0.547033) 57 Ru ( 0.000000, 0.000000, -0.063220) 58 Ru ( 0.000000, 0.000000, 0.013536) 59 Ru ( 0.000000, 0.000000, 0.121618) 60 Ru ( 0.000000, 0.000000, -0.071840) 61 Ru ( 0.000000, 0.000000, -0.092946) 62 Ru ( 0.000000, 0.000000, 0.557307) 63 Ru ( 0.000000, 0.000000, -0.074084) 64 Ru ( 0.000000, 0.000000, 0.026136) 65 Ru ( 0.000000, 0.000000, -0.097086) 66 Ru ( 0.000000, 0.000000, -0.032204) 67 Ru ( 0.000000, 0.000000, 0.010774) 68 O ( 0.000000, 0.000000, -0.010545) 69 O ( 0.000000, 0.000000, -0.038177) 70 O ( 0.000000, 0.000000, 0.017905) 71 Ni ( 0.000000, 0.000000, 0.483721) 72 Ni ( 0.000000, 0.000000, 0.444766) 73 Ni ( 0.000000, 0.000000, 0.979657) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +383.988197 Potential: -540.081097 External: +0.000000 XC: -386.549428 Entropy (-ST): -1.612182 Local: +24.452107 -------------------------- Free energy: -519.802404 Extrapolated: -518.996313 Dipole-layer corrected work functions: 5.651797, 6.830909 eV Spin contamination: 2.755596 electrons Fermi level: -6.24135 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.38257 0.26804 -6.25367 0.17692 0 341 -6.34186 0.24402 -6.18762 0.12293 0 342 -6.29372 0.20933 -6.18552 0.12131 0 343 -6.23670 0.16279 -6.16133 0.10333 1 340 -6.39570 0.27465 -6.24344 0.16841 1 341 -6.35977 0.25523 -6.18133 0.11810 1 342 -6.29895 0.21338 -6.14001 0.08877 1 343 -6.26109 0.18306 -6.11812 0.07526 No gap Forces in eV/Ang: 0 O -0.00032 0.02764 -0.36762 1 O 0.00007 -0.00302 0.40326 2 O -0.47763 -0.00419 -0.67128 3 O 0.47773 -0.00417 -0.67125 4 O 0.00057 -0.00607 0.00524 5 O -0.00211 0.03716 0.44753 6 O -0.02173 0.00562 -0.08113 7 O 0.02128 0.00527 -0.08288 8 O -0.00226 -0.00466 0.00612 9 O -0.00177 -0.01201 -0.04462 10 O -0.00159 0.00609 -0.01127 11 O 0.00114 0.00523 -0.01194 12 O 0.00728 0.03132 0.03273 13 O -0.00509 -0.03197 -0.00798 14 O -0.00038 -0.01448 -0.37114 15 O 0.00046 0.02093 0.37268 16 O -0.47702 0.00128 -0.67031 17 O 0.47715 0.00136 -0.67023 18 O 0.00407 0.01277 0.04061 19 O -0.00169 -0.09829 0.41651 20 O -0.05399 -0.01177 -0.04779 21 O 0.05367 -0.01194 -0.04987 22 O -0.00397 0.01758 0.01257 23 O 0.00399 0.00684 -0.02293 24 O 0.00305 -0.00293 -0.02669 25 O -0.00102 -0.00111 -0.03315 26 O 0.01058 -0.03310 0.03120 27 O -0.02113 0.03610 0.03891 28 O 0.02167 0.03560 0.04726 29 O -0.00015 -0.01555 -0.34546 30 O 0.00019 -0.01512 0.40891 31 O -0.47442 0.00278 -0.67340 32 O 0.47448 0.00269 -0.67333 33 O 0.00064 -0.01353 -0.00044 34 O -0.00308 0.04822 0.45504 35 O -0.00940 0.00142 -0.06788 36 O 0.00914 0.00198 -0.06908 37 O 0.00227 0.00210 -0.01975 38 O 0.00009 -0.00926 -0.05214 39 O -0.01172 0.00307 0.01415 40 O 0.01298 0.00251 0.01732 41 O -0.00852 0.00522 -0.00211 42 O 0.01174 0.00843 0.01418 43 O -0.00641 -0.00143 0.01452 44 O 0.00003 0.00201 1.50706 45 O -0.00001 -0.00704 1.51241 46 O 0.00013 0.00442 1.51034 47 Ru -0.00001 0.00433 1.66681 48 Ru -0.00030 0.01276 -2.45829 49 Ru -0.00004 -0.01345 0.24111 50 Ru 0.00098 0.01924 -0.28227 51 Ru 0.00005 0.01049 0.00349 52 Ru -0.00089 -0.00224 0.06736 53 Ru -0.00038 0.06331 0.00785 54 Ru -0.00334 -0.01376 0.01312 55 Ru -0.00006 -0.00120 1.66505 56 Ru -0.00042 -0.00127 -2.43439 57 Ru -0.00166 -0.04504 0.34392 58 Ru 0.00184 -0.01197 -0.35363 59 Ru 0.00003 0.00509 0.00701 60 Ru 0.00102 -0.01283 0.05182 61 Ru -0.00004 -0.00394 1.66041 62 Ru -0.00022 -0.01198 -2.45112 63 Ru -0.00051 0.05524 0.26310 64 Ru 0.00146 -0.00455 -0.35181 65 Ru 0.00118 -0.00541 -0.00130 66 Ru 0.00060 0.00024 -0.01772 67 Ru 0.00287 -0.06933 0.05412 68 O -0.00775 0.06408 0.04945 69 O -0.00420 0.00659 0.00166 70 O -0.00552 -0.03938 -0.00596 71 Ni 0.00230 0.00484 0.01178 72 Ni 0.00109 0.03262 0.01649 73 Ni -0.00018 -0.02671 0.00117 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO 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 3.197269 -0.000866 20.153721 ( 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 -0.002163 0.008235 23.365305 ( 0.0000, 0.0000, 0.0000) 9 O 3.195585 0.004147 22.729433 ( 0.0000, 0.0000, 0.0000) 10 O 1.234161 1.544127 21.417715 ( 0.0000, 0.0000, 0.0000) 11 O 5.158975 1.544419 21.417399 ( 0.0000, 0.0000, 0.0000) 12 O -0.011151 0.092829 25.839966 ( 0.0000, 0.0000, 0.0000) 13 O 4.394992 1.545548 24.700164 ( 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 3.197117 3.100180 20.157729 ( 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 -0.002020 3.103291 23.368580 ( 0.0000, 0.0000, 0.0000) 23 O 3.196939 3.103245 22.550723 ( 0.0000, 0.0000, 0.0000) 24 O 1.240321 4.655632 21.398364 ( 0.0000, 0.0000, 0.0000) 25 O 5.152630 4.655051 21.398035 ( 0.0000, 0.0000, 0.0000) 26 O -0.010614 3.025597 25.844147 ( 0.0000, 0.0000, 0.0000) 27 O 4.399807 4.684856 24.660244 ( 0.0000, 0.0000, 0.0000) 28 O 1.988787 4.684499 24.658573 ( 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 3.197068 6.221722 20.160700 ( 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 -0.000440 6.221684 23.285152 ( 0.0000, 0.0000, 0.0000) 38 O 3.196704 6.206384 22.651126 ( 0.0000, 0.0000, 0.0000) 39 O 1.254789 7.783740 21.404025 ( 0.0000, 0.0000, 0.0000) 40 O 5.137624 7.783532 21.403483 ( 0.0000, 0.0000, 0.0000) 41 O -0.004934 6.229006 25.707643 ( 0.0000, 0.0000, 0.0000) 42 O 4.411804 7.729488 24.595644 ( 0.0000, 0.0000, 0.0000) 43 O 1.978011 7.730646 24.594427 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001399 -0.009429 21.448835 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196666 1.512995 21.440974 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194328 -0.006973 24.908104 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004150 1.562614 24.781984 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001100 3.108094 21.449219 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196363 4.685395 21.421141 ( 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 -0.001630 6.217443 21.441681 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196041 7.776766 21.461373 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194329 6.172803 24.984504 ( 0.0000, 0.0000, 0.0000) 68 O 3.184144 6.272054 26.653232 ( 0.0000, 0.0000, 0.0000) 69 O 3.196867 -0.109479 26.588360 ( 0.0000, 0.0000, 0.0000) 70 O 1.990604 1.544805 24.704352 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003273 7.737146 24.581500 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003559 4.726795 24.580381 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.194011 3.131184 24.498681 ( 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 08:40:38 -2.57 +inf -519.030776 3 1 +2.4112 iter: 2 08:41:39 -3.09 -2.78 -519.159714 3 1 +2.8239 iter: 3 08:42:40 -3.57 -2.54 -519.017455 4 1 +2.6908 iter: 4 08:43:40 -3.95 -2.85 -519.082394 2 1 +2.5604 iter: 5 08:44:40 -4.31 -2.68 -519.016823 3 1 +2.5838 iter: 6 08:45:42 -4.67 -2.96 -519.007776 2 1 +2.5846 iter: 7 08:46:43 -4.93 -3.08 -518.994828 3 1 +2.5672 iter: 8 08:47:42 -5.08 -3.62 -518.998275 3 1 +2.5632 iter: 9 08:48:43 -5.04 -3.60 -518.998004 3 1 +2.5461 iter: 10 08:49:44 -5.42 -3.61 -518.997935 3 1 +2.5551 iter: 11 08:50:44 -5.86 -3.71 -519.001690 2 1 +2.5416 iter: 12 08:51:44 -5.84 -3.35 -518.996715 2 1 +2.5425 iter: 13 08:52:46 -5.48 -3.71 -518.998358 2 1 +2.5488 iter: 14 08:53:47 -5.52 -3.92 -518.997692 2 1 +2.5465 iter: 15 08:54:47 -5.66 -3.96 -518.997756 2 1 +2.5459 iter: 16 08:55:48 -6.13 -4.01 -518.998033 2 1 +2.5430 iter: 17 08:56:49 -6.57 -4.26 -518.997849 2 1 +2.5477 iter: 18 08:57:49 -6.71 -3.90 -518.998060 2 1 +2.5445 iter: 19 08:58:49 -6.80 -4.10 -518.998420 2 1 +2.5476 iter: 20 08:59:51 -7.09 -4.20 -518.998084 2 1 +2.5465 iter: 21 09:00:52 -7.24 -4.23 -518.998348 2 1 +2.5480 iter: 22 09:01:51 -6.88 -4.38 -518.998831 2 1 +2.5481 iter: 23 09:02:51 -6.91 -4.21 -518.998245 2 1 +2.5509 iter: 24 09:03:52 -7.41 -4.38 -518.998456 2 1 +2.5497 Converged after 24 iterations. Dipole moment: (-56.700994, -45.774332, -0.385916) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.545212) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003379) 1 O ( 0.000000, 0.000000, 0.026457) 2 O ( 0.000000, 0.000000, -0.008728) 3 O ( 0.000000, 0.000000, -0.008725) 4 O ( 0.000000, 0.000000, -0.019684) 5 O ( 0.000000, 0.000000, -0.006218) 6 O ( 0.000000, 0.000000, -0.000372) 7 O ( 0.000000, 0.000000, -0.000369) 8 O ( 0.000000, 0.000000, 0.027406) 9 O ( 0.000000, 0.000000, -0.001245) 10 O ( 0.000000, 0.000000, 0.002721) 11 O ( 0.000000, 0.000000, 0.002656) 12 O ( 0.000000, 0.000000, -0.191296) 13 O ( 0.000000, 0.000000, 0.018804) 14 O ( 0.000000, 0.000000, 0.003433) 15 O ( 0.000000, 0.000000, 0.024157) 16 O ( 0.000000, 0.000000, -0.007181) 17 O ( 0.000000, 0.000000, -0.007175) 18 O ( 0.000000, 0.000000, -0.007783) 19 O ( 0.000000, 0.000000, -0.006956) 20 O ( 0.000000, 0.000000, -0.000773) 21 O ( 0.000000, 0.000000, -0.000762) 22 O ( 0.000000, 0.000000, 0.029693) 23 O ( 0.000000, 0.000000, 0.043803) 24 O ( 0.000000, 0.000000, 0.000582) 25 O ( 0.000000, 0.000000, 0.000543) 26 O ( 0.000000, 0.000000, -0.163036) 27 O ( 0.000000, 0.000000, 0.025327) 28 O ( 0.000000, 0.000000, 0.025007) 29 O ( 0.000000, 0.000000, 0.002759) 30 O ( 0.000000, 0.000000, 0.025795) 31 O ( 0.000000, 0.000000, -0.008138) 32 O ( 0.000000, 0.000000, -0.008132) 33 O ( 0.000000, 0.000000, -0.009618) 34 O ( 0.000000, 0.000000, 0.002215) 35 O ( 0.000000, 0.000000, -0.000355) 36 O ( 0.000000, 0.000000, -0.000366) 37 O ( 0.000000, 0.000000, 0.033189) 38 O ( 0.000000, 0.000000, -0.007175) 39 O ( 0.000000, 0.000000, 0.000526) 40 O ( 0.000000, 0.000000, 0.000515) 41 O ( 0.000000, 0.000000, 0.118373) 42 O ( 0.000000, 0.000000, 0.004420) 43 O ( 0.000000, 0.000000, 0.004402) 44 O ( 0.000000, 0.000000, 0.139431) 45 O ( 0.000000, 0.000000, 0.137915) 46 O ( 0.000000, 0.000000, 0.134564) 47 Ru ( 0.000000, 0.000000, -0.141049) 48 Ru ( 0.000000, 0.000000, 0.572699) 49 Ru ( 0.000000, 0.000000, -0.059209) 50 Ru ( 0.000000, 0.000000, -0.001990) 51 Ru ( 0.000000, 0.000000, 0.111856) 52 Ru ( 0.000000, 0.000000, -0.199607) 53 Ru ( 0.000000, 0.000000, -0.010815) 54 Ru ( 0.000000, 0.000000, -0.860324) 55 Ru ( 0.000000, 0.000000, -0.113365) 56 Ru ( 0.000000, 0.000000, 0.551461) 57 Ru ( 0.000000, 0.000000, -0.064074) 58 Ru ( 0.000000, 0.000000, 0.013735) 59 Ru ( 0.000000, 0.000000, 0.122280) 60 Ru ( 0.000000, 0.000000, -0.071714) 61 Ru ( 0.000000, 0.000000, -0.095114) 62 Ru ( 0.000000, 0.000000, 0.559577) 63 Ru ( 0.000000, 0.000000, -0.074743) 64 Ru ( 0.000000, 0.000000, 0.027174) 65 Ru ( 0.000000, 0.000000, -0.100429) 66 Ru ( 0.000000, 0.000000, -0.034172) 67 Ru ( 0.000000, 0.000000, 0.010579) 68 O ( 0.000000, 0.000000, -0.010643) 69 O ( 0.000000, 0.000000, -0.039018) 70 O ( 0.000000, 0.000000, 0.018682) 71 Ni ( 0.000000, 0.000000, 0.495658) 72 Ni ( 0.000000, 0.000000, 0.460544) 73 Ni ( 0.000000, 0.000000, 0.991210) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.399920 Potential: -540.472409 External: +0.000000 XC: -386.586019 Entropy (-ST): -1.612466 Local: +24.466285 -------------------------- Free energy: -519.804689 Extrapolated: -518.998456 Dipole-layer corrected work functions: 5.651350, 6.822187 eV Spin contamination: 2.792718 electrons Fermi level: -6.23677 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.38184 0.27004 -6.24916 0.17698 0 341 -6.33711 0.24391 -6.18304 0.12294 0 342 -6.28844 0.20880 -6.18039 0.12089 0 343 -6.23392 0.16429 -6.15667 0.10327 1 340 -6.39131 0.27475 -6.23853 0.16814 1 341 -6.35734 0.25652 -6.17645 0.11787 1 342 -6.29330 0.21256 -6.13493 0.08845 1 343 -6.25677 0.18328 -6.11242 0.07461 No gap Forces in eV/Ang: 0 O -0.00028 0.02884 -0.36819 1 O 0.00001 -0.00192 0.40529 2 O -0.47718 -0.00391 -0.67149 3 O 0.47729 -0.00391 -0.67150 4 O -0.00069 0.06575 0.02559 5 O -0.00232 0.03532 0.45966 6 O -0.02171 0.00321 -0.08018 7 O 0.02139 0.00308 -0.08138 8 O -0.00261 0.00481 -0.00971 9 O 0.00091 -0.02866 0.04260 10 O -0.00051 0.01725 0.00916 11 O 0.00266 0.01529 0.01068 12 O 0.00625 -0.01625 0.01153 13 O 0.01821 0.01328 0.00701 14 O -0.00036 -0.01572 -0.37123 15 O 0.00022 0.02107 0.37198 16 O -0.47644 0.00118 -0.67036 17 O 0.47657 0.00128 -0.67028 18 O -0.00005 -0.01232 0.08335 19 O -0.00112 -0.10057 0.42474 20 O -0.05388 -0.00908 -0.04837 21 O 0.05370 -0.00946 -0.05000 22 O -0.00736 -0.00455 0.00800 23 O -0.00236 -0.00940 0.11234 24 O 0.00361 -0.00789 0.00167 25 O -0.00114 -0.00511 -0.00170 26 O 0.00587 -0.00783 -0.02015 27 O 0.02744 -0.01471 0.03420 28 O -0.03012 -0.02538 0.03638 29 O -0.00019 -0.01524 -0.34558 30 O 0.00010 -0.01523 0.40921 31 O -0.47342 0.00258 -0.67349 32 O 0.47350 0.00250 -0.67343 33 O -0.00018 -0.07234 0.02561 34 O -0.00274 0.05450 0.44685 35 O -0.00612 0.00000 -0.07487 36 O 0.00588 0.00052 -0.07601 37 O -0.00177 -0.02127 0.01801 38 O -0.00118 0.01024 0.01301 39 O -0.01259 0.00005 0.01201 40 O 0.00804 0.00019 0.01052 41 O -0.00872 0.01827 0.02388 42 O -0.00158 -0.00849 0.01005 43 O -0.00178 -0.00615 0.00460 44 O 0.00001 0.00223 1.50933 45 O 0.00001 -0.00709 1.51356 46 O 0.00012 0.00452 1.51228 47 Ru -0.00002 0.00461 1.66675 48 Ru -0.00028 0.01391 -2.45834 49 Ru 0.00032 -0.02693 0.24052 50 Ru 0.00074 0.02224 -0.27507 51 Ru 0.00051 0.00166 -0.00860 52 Ru 0.00145 0.02462 -0.00368 53 Ru -0.00605 -0.05971 0.02368 54 Ru -0.00297 0.00526 -0.00327 55 Ru -0.00005 -0.00113 1.66464 56 Ru -0.00037 -0.00213 -2.43348 57 Ru -0.00080 -0.04374 0.33249 58 Ru 0.00152 -0.01761 -0.35039 59 Ru -0.00072 0.00071 -0.02498 60 Ru 0.00166 -0.00433 0.00128 61 Ru -0.00004 -0.00428 1.65970 62 Ru -0.00019 -0.01272 -2.44858 63 Ru -0.00026 0.06409 0.26251 64 Ru 0.00162 -0.00266 -0.34739 65 Ru 0.00185 0.00092 -0.01308 66 Ru 0.00122 -0.01335 -0.06220 67 Ru -0.00353 0.09590 0.11193 68 O 0.01586 0.00134 -0.05044 69 O -0.00038 0.03771 -0.02621 70 O -0.02118 0.01664 0.02397 71 Ni 0.00198 -0.01323 0.00095 72 Ni 0.00123 0.03991 0.02082 73 Ni -0.00516 -0.01715 -0.06987 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O ORu 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 3.197254 0.001466 20.154343 ( 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 -0.002128 0.008225 23.364625 ( 0.0000, 0.0000, 0.0000) 9 O 3.195668 0.003879 22.730553 ( 0.0000, 0.0000, 0.0000) 10 O 1.234235 1.544447 21.418053 ( 0.0000, 0.0000, 0.0000) 11 O 5.158974 1.544717 21.417789 ( 0.0000, 0.0000, 0.0000) 12 O -0.011130 0.091516 25.838137 ( 0.0000, 0.0000, 0.0000) 13 O 4.395395 1.546710 24.701803 ( 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 3.197066 3.100126 20.160571 ( 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 -0.001995 3.102229 23.368041 ( 0.0000, 0.0000, 0.0000) 23 O 3.196803 3.103293 22.552678 ( 0.0000, 0.0000, 0.0000) 24 O 1.240287 4.655415 21.399362 ( 0.0000, 0.0000, 0.0000) 25 O 5.152619 4.654827 21.399063 ( 0.0000, 0.0000, 0.0000) 26 O -0.010642 3.026837 25.841792 ( 0.0000, 0.0000, 0.0000) 27 O 4.400201 4.684327 24.660145 ( 0.0000, 0.0000, 0.0000) 28 O 1.988204 4.683772 24.658212 ( 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 3.197040 6.219523 20.161240 ( 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 -0.000609 6.220830 23.285980 ( 0.0000, 0.0000, 0.0000) 38 O 3.196627 6.207105 22.651522 ( 0.0000, 0.0000, 0.0000) 39 O 1.254612 7.783614 21.404102 ( 0.0000, 0.0000, 0.0000) 40 O 5.137731 7.783456 21.403485 ( 0.0000, 0.0000, 0.0000) 41 O -0.004794 6.228805 25.708188 ( 0.0000, 0.0000, 0.0000) 42 O 4.411907 7.729349 24.594936 ( 0.0000, 0.0000, 0.0000) 43 O 1.977669 7.730828 24.593560 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001365 -0.009420 21.448292 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196709 1.513709 21.442268 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194280 -0.006614 24.906994 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004097 1.562565 24.780929 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001106 3.107953 21.448516 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196347 4.685379 21.422626 ( 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 -0.001619 6.217328 21.441735 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196072 7.776802 21.459886 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194178 6.173488 24.983342 ( 0.0000, 0.0000, 0.0000) 68 O 3.184392 6.269026 26.650372 ( 0.0000, 0.0000, 0.0000) 69 O 3.197024 -0.107425 26.586709 ( 0.0000, 0.0000, 0.0000) 70 O 1.990474 1.546088 24.706217 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003291 7.736402 24.580883 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003549 4.727025 24.580258 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.194003 3.131035 24.495954 ( 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 09:06:08 -3.59 +inf -519.056518 3 1 +2.5944 iter: 2 09:07:09 -2.95 -2.82 -522.599890 3 1 +2.5727 iter: 3 09:08:11 -2.90 -1.78 -519.032541 3 1 +2.3819 iter: 4 09:09:11 -3.50 -2.71 -519.009102 3 1 +2.4641 iter: 5 09:10:11 -4.08 -3.30 -519.009787 3 1 +2.4707 iter: 6 09:11:12 -4.50 -3.29 -519.002872 2 1 +2.5098 iter: 7 09:12:12 -4.91 -3.77 -518.999350 3 1 +2.5357 iter: 8 09:13:13 -5.43 -3.78 -518.999471 2 1 +2.5408 iter: 9 09:14:14 -5.79 -3.61 -519.000633 3 1 +2.5494 iter: 10 09:15:15 -6.05 -3.72 -518.999636 3 1 +2.5407 iter: 11 09:16:15 -6.50 -3.99 -518.999710 2 1 +2.5427 iter: 12 09:17:15 -6.48 -4.10 -518.999892 2 1 +2.5441 iter: 13 09:18:16 -6.66 -4.27 -518.999438 2 1 +2.5457 iter: 14 09:19:16 -6.65 -4.05 -519.000033 2 1 +2.5439 iter: 15 09:20:16 -6.74 -4.27 -518.999594 2 1 +2.5457 iter: 16 09:21:16 -6.86 -4.59 -518.999750 2 1 +2.5432 iter: 17 09:22:18 -7.29 -4.23 -518.999715 2 1 +2.5454 iter: 18 09:23:18 -7.58 -4.35 -518.999638 2 1 +2.5466 Converged after 18 iterations. Dipole moment: (-56.707128, -46.073660, -0.386374) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.543144) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003358) 1 O ( 0.000000, 0.000000, 0.026395) 2 O ( 0.000000, 0.000000, -0.008785) 3 O ( 0.000000, 0.000000, -0.008782) 4 O ( 0.000000, 0.000000, -0.019710) 5 O ( 0.000000, 0.000000, -0.006189) 6 O ( 0.000000, 0.000000, -0.000384) 7 O ( 0.000000, 0.000000, -0.000381) 8 O ( 0.000000, 0.000000, 0.027511) 9 O ( 0.000000, 0.000000, -0.001417) 10 O ( 0.000000, 0.000000, 0.002697) 11 O ( 0.000000, 0.000000, 0.002634) 12 O ( 0.000000, 0.000000, -0.190960) 13 O ( 0.000000, 0.000000, 0.018915) 14 O ( 0.000000, 0.000000, 0.003414) 15 O ( 0.000000, 0.000000, 0.024073) 16 O ( 0.000000, 0.000000, -0.007239) 17 O ( 0.000000, 0.000000, -0.007233) 18 O ( 0.000000, 0.000000, -0.007819) 19 O ( 0.000000, 0.000000, -0.006916) 20 O ( 0.000000, 0.000000, -0.000787) 21 O ( 0.000000, 0.000000, -0.000776) 22 O ( 0.000000, 0.000000, 0.029731) 23 O ( 0.000000, 0.000000, 0.043673) 24 O ( 0.000000, 0.000000, 0.000580) 25 O ( 0.000000, 0.000000, 0.000542) 26 O ( 0.000000, 0.000000, -0.163459) 27 O ( 0.000000, 0.000000, 0.025411) 28 O ( 0.000000, 0.000000, 0.025102) 29 O ( 0.000000, 0.000000, 0.002740) 30 O ( 0.000000, 0.000000, 0.025731) 31 O ( 0.000000, 0.000000, -0.008185) 32 O ( 0.000000, 0.000000, -0.008179) 33 O ( 0.000000, 0.000000, -0.009675) 34 O ( 0.000000, 0.000000, 0.002223) 35 O ( 0.000000, 0.000000, -0.000368) 36 O ( 0.000000, 0.000000, -0.000378) 37 O ( 0.000000, 0.000000, 0.033216) 38 O ( 0.000000, 0.000000, -0.007238) 39 O ( 0.000000, 0.000000, 0.000515) 40 O ( 0.000000, 0.000000, 0.000504) 41 O ( 0.000000, 0.000000, 0.113843) 42 O ( 0.000000, 0.000000, 0.004416) 43 O ( 0.000000, 0.000000, 0.004400) 44 O ( 0.000000, 0.000000, 0.139337) 45 O ( 0.000000, 0.000000, 0.137849) 46 O ( 0.000000, 0.000000, 0.134482) 47 Ru ( 0.000000, 0.000000, -0.142359) 48 Ru ( 0.000000, 0.000000, 0.573623) 49 Ru ( 0.000000, 0.000000, -0.059462) 50 Ru ( 0.000000, 0.000000, -0.001796) 51 Ru ( 0.000000, 0.000000, 0.111704) 52 Ru ( 0.000000, 0.000000, -0.200561) 53 Ru ( 0.000000, 0.000000, -0.010516) 54 Ru ( 0.000000, 0.000000, -0.860829) 55 Ru ( 0.000000, 0.000000, -0.114796) 56 Ru ( 0.000000, 0.000000, 0.552354) 57 Ru ( 0.000000, 0.000000, -0.064681) 58 Ru ( 0.000000, 0.000000, 0.013937) 59 Ru ( 0.000000, 0.000000, 0.122562) 60 Ru ( 0.000000, 0.000000, -0.072564) 61 Ru ( 0.000000, 0.000000, -0.096280) 62 Ru ( 0.000000, 0.000000, 0.560031) 63 Ru ( 0.000000, 0.000000, -0.075041) 64 Ru ( 0.000000, 0.000000, 0.027589) 65 Ru ( 0.000000, 0.000000, -0.102060) 66 Ru ( 0.000000, 0.000000, -0.033936) 67 Ru ( 0.000000, 0.000000, 0.010426) 68 O ( 0.000000, 0.000000, -0.010753) 69 O ( 0.000000, 0.000000, -0.038728) 70 O ( 0.000000, 0.000000, 0.018797) 71 Ni ( 0.000000, 0.000000, 0.497352) 72 Ni ( 0.000000, 0.000000, 0.464300) 73 Ni ( 0.000000, 0.000000, 0.994524) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.608517 Potential: -540.619631 External: +0.000000 XC: -386.638891 Entropy (-ST): -1.611499 Local: +24.456116 -------------------------- Free energy: -519.805388 Extrapolated: -518.999638 Dipole-layer corrected work functions: 5.650617, 6.822842 eV Spin contamination: 2.799901 electrons Fermi level: -6.23673 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.38093 0.26959 -6.24873 0.17665 0 341 -6.33687 0.24378 -6.18321 0.12310 0 342 -6.28874 0.20905 -6.18044 0.12096 0 343 -6.23367 0.16412 -6.15659 0.10324 1 340 -6.39154 0.27488 -6.23922 0.16874 1 341 -6.35678 0.25621 -6.17632 0.11780 1 342 -6.29340 0.21267 -6.13525 0.08868 1 343 -6.25701 0.18351 -6.11335 0.07517 No gap Forces in eV/Ang: 0 O -0.00029 0.02834 -0.36735 1 O 0.00003 -0.00272 0.40451 2 O -0.47773 -0.00407 -0.67095 3 O 0.47783 -0.00407 -0.67095 4 O -0.00047 0.03810 0.01898 5 O -0.00224 0.03610 0.45653 6 O -0.02178 0.00560 -0.07857 7 O 0.02143 0.00546 -0.07990 8 O -0.00204 0.00259 -0.00521 9 O 0.00022 -0.01804 0.01810 10 O -0.00073 0.01165 0.00672 11 O 0.00202 0.01035 0.00760 12 O 0.00668 -0.00424 0.01239 13 O 0.00557 0.00042 -0.00174 14 O -0.00033 -0.01515 -0.37031 15 O 0.00026 0.02090 0.37422 16 O -0.47694 0.00119 -0.66983 17 O 0.47707 0.00128 -0.66976 18 O 0.00017 -0.00716 0.04827 19 O -0.00125 -0.09948 0.42122 20 O -0.05360 -0.01174 -0.04673 21 O 0.05337 -0.01209 -0.04845 22 O -0.00648 0.00268 0.00229 23 O -0.00030 -0.00440 0.08649 24 O 0.00167 -0.00745 -0.00204 25 O 0.00012 -0.00532 -0.00615 26 O 0.00630 -0.01655 -0.00672 27 O 0.01363 0.00592 0.03038 28 O -0.01572 -0.00390 0.03585 29 O -0.00017 -0.01516 -0.34497 30 O 0.00013 -0.01490 0.40871 31 O -0.47380 0.00275 -0.67294 32 O 0.47387 0.00267 -0.67287 33 O -0.00018 -0.04194 0.01437 34 O -0.00274 0.05310 0.45084 35 O -0.00815 0.00048 -0.06883 36 O 0.00789 0.00098 -0.06996 37 O -0.00083 -0.01430 0.00204 38 O -0.00066 0.00338 -0.01009 39 O -0.00906 0.00010 0.00969 40 O 0.00557 0.00007 0.00840 41 O -0.00834 0.01547 0.01210 42 O 0.00260 -0.00538 0.01114 43 O -0.00501 -0.00668 0.00668 44 O 0.00001 0.00292 1.51080 45 O 0.00000 -0.00726 1.51537 46 O 0.00012 0.00391 1.51399 47 Ru -0.00002 0.00439 1.66557 48 Ru -0.00027 0.01272 -2.45513 49 Ru 0.00020 -0.02105 0.24667 50 Ru 0.00076 0.02107 -0.27486 51 Ru 0.00005 0.00188 0.00117 52 Ru 0.00112 0.00680 0.00501 53 Ru -0.00409 -0.04678 0.00617 54 Ru -0.00128 -0.00160 0.02395 55 Ru -0.00005 -0.00128 1.66351 56 Ru -0.00037 -0.00107 -2.43010 57 Ru -0.00082 -0.04355 0.35946 58 Ru 0.00151 -0.01673 -0.34835 59 Ru -0.00050 0.00306 -0.01081 60 Ru 0.00164 -0.00327 0.00496 61 Ru -0.00004 -0.00388 1.65874 62 Ru -0.00020 -0.01234 -2.44597 63 Ru -0.00034 0.05941 0.26795 64 Ru 0.00157 -0.00243 -0.34731 65 Ru 0.00109 0.00103 0.00390 66 Ru 0.00015 -0.00659 -0.02325 67 Ru -0.00328 0.05478 0.03503 68 O 0.00461 0.02573 0.04418 69 O -0.00026 0.02973 0.00038 70 O -0.01293 0.00120 0.00920 71 Ni 0.00068 -0.01003 0.00483 72 Ni 0.00018 0.03316 0.01774 73 Ni -0.00353 -0.00728 -0.02354 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO 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 3.197246 0.003004 20.155044 ( 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 -0.002189 0.008256 23.364367 ( 0.0000, 0.0000, 0.0000) 9 O 3.195682 0.003304 22.730830 ( 0.0000, 0.0000, 0.0000) 10 O 1.234223 1.544892 21.418164 ( 0.0000, 0.0000, 0.0000) 11 O 5.159033 1.545120 21.417930 ( 0.0000, 0.0000, 0.0000) 12 O -0.010890 0.091353 25.838152 ( 0.0000, 0.0000, 0.0000) 13 O 4.395575 1.546664 24.702220 ( 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 3.197107 3.100136 20.163349 ( 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 -0.002179 3.102059 23.368058 ( 0.0000, 0.0000, 0.0000) 23 O 3.196805 3.103309 22.554794 ( 0.0000, 0.0000, 0.0000) 24 O 1.240355 4.655151 21.399320 ( 0.0000, 0.0000, 0.0000) 25 O 5.152599 4.654628 21.398865 ( 0.0000, 0.0000, 0.0000) 26 O -0.010379 3.026559 25.841244 ( 0.0000, 0.0000, 0.0000) 27 O 4.400305 4.684805 24.661291 ( 0.0000, 0.0000, 0.0000) 28 O 1.987968 4.683956 24.659498 ( 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 3.197034 6.217654 20.161737 ( 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 -0.000656 6.220223 23.286152 ( 0.0000, 0.0000, 0.0000) 38 O 3.196581 6.207253 22.650784 ( 0.0000, 0.0000, 0.0000) 39 O 1.254214 7.783613 21.404508 ( 0.0000, 0.0000, 0.0000) 40 O 5.138047 7.783466 21.403880 ( 0.0000, 0.0000, 0.0000) 41 O -0.005031 6.229141 25.708614 ( 0.0000, 0.0000, 0.0000) 42 O 4.412212 7.729285 24.595070 ( 0.0000, 0.0000, 0.0000) 43 O 1.977287 7.730724 24.593550 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001352 -0.009241 21.448202 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196734 1.514025 21.443789 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194175 -0.006447 24.906961 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004154 1.562235 24.781354 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001120 3.108054 21.448168 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196392 4.685142 21.423971 ( 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 -0.001576 6.217250 21.441801 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196094 7.776671 21.458690 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194107 6.173732 24.984456 ( 0.0000, 0.0000, 0.0000) 68 O 3.184537 6.269343 26.650913 ( 0.0000, 0.0000, 0.0000) 69 O 3.197017 -0.106018 26.586123 ( 0.0000, 0.0000, 0.0000) 70 O 1.990102 1.546008 24.706995 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003251 7.736009 24.580930 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003524 4.728308 24.580809 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193927 3.130448 24.494368 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:25:34 -3.55 +inf -519.489337 3 1 +2.6848 iter: 2 09:26:35 -1.78 -2.23 -572.567687 36 1 +2.5321 iter: 3 09:27:35 -1.98 -1.31 -519.557293 36 1 +1.5820 iter: 4 09:28:34 -2.57 -2.18 -518.949360 4 1 +2.2606 iter: 5 09:29:34 -3.11 -3.00 -518.993713 3 1 +2.3615 iter: 6 09:30:34 -3.45 -3.06 -518.996378 3 1 +2.4757 iter: 7 09:31:34 -3.94 -3.41 -518.999203 3 1 +2.5101 iter: 8 09:32:34 -4.37 -3.63 -519.015085 3 1 +2.5156 iter: 9 09:33:35 -4.85 -3.08 -519.005319 3 1 +2.5368 iter: 10 09:34:40 -5.15 -3.28 -519.008246 2 1 +2.5492 iter: 11 09:35:40 -5.26 -3.20 -519.004571 3 1 +2.5762 iter: 12 09:36:40 -5.58 -3.34 -519.007147 3 1 +2.5740 iter: 13 09:37:39 -5.57 -3.22 -519.000715 3 1 +2.5751 iter: 14 09:38:39 -5.89 -3.48 -519.001161 2 1 +2.5696 iter: 15 09:39:39 -5.76 -3.52 -518.999298 3 1 +2.5589 iter: 16 09:40:39 -5.76 -3.80 -518.999192 2 1 +2.5521 iter: 17 09:41:39 -5.74 -4.02 -518.999908 2 1 +2.5518 iter: 18 09:42:38 -6.20 -4.09 -518.999917 2 1 +2.5477 iter: 19 09:43:38 -6.46 -4.09 -518.999529 2 1 +2.5491 iter: 20 09:44:38 -6.61 -4.25 -519.000238 2 1 +2.5492 iter: 21 09:45:37 -6.69 -4.05 -518.999311 2 1 +2.5475 iter: 22 09:46:37 -6.74 -4.38 -518.999438 2 1 +2.5497 iter: 23 09:47:37 -7.13 -4.40 -518.999397 2 1 +2.5486 iter: 24 09:48:36 -7.51 -4.40 -518.999448 2 1 +2.5479 Converged after 24 iterations. Dipole moment: (-56.706763, -46.282080, -0.384055) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.546210) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003354) 1 O ( 0.000000, 0.000000, 0.026322) 2 O ( 0.000000, 0.000000, -0.008700) 3 O ( 0.000000, 0.000000, -0.008697) 4 O ( 0.000000, 0.000000, -0.019711) 5 O ( 0.000000, 0.000000, -0.006160) 6 O ( 0.000000, 0.000000, -0.000408) 7 O ( 0.000000, 0.000000, -0.000404) 8 O ( 0.000000, 0.000000, 0.027216) 9 O ( 0.000000, 0.000000, -0.001593) 10 O ( 0.000000, 0.000000, 0.002675) 11 O ( 0.000000, 0.000000, 0.002616) 12 O ( 0.000000, 0.000000, -0.189082) 13 O ( 0.000000, 0.000000, 0.019120) 14 O ( 0.000000, 0.000000, 0.003402) 15 O ( 0.000000, 0.000000, 0.023926) 16 O ( 0.000000, 0.000000, -0.007167) 17 O ( 0.000000, 0.000000, -0.007162) 18 O ( 0.000000, 0.000000, -0.007842) 19 O ( 0.000000, 0.000000, -0.006894) 20 O ( 0.000000, 0.000000, -0.000808) 21 O ( 0.000000, 0.000000, -0.000797) 22 O ( 0.000000, 0.000000, 0.029482) 23 O ( 0.000000, 0.000000, 0.043507) 24 O ( 0.000000, 0.000000, 0.000592) 25 O ( 0.000000, 0.000000, 0.000555) 26 O ( 0.000000, 0.000000, -0.161980) 27 O ( 0.000000, 0.000000, 0.025683) 28 O ( 0.000000, 0.000000, 0.025388) 29 O ( 0.000000, 0.000000, 0.002718) 30 O ( 0.000000, 0.000000, 0.025660) 31 O ( 0.000000, 0.000000, -0.008085) 32 O ( 0.000000, 0.000000, -0.008080) 33 O ( 0.000000, 0.000000, -0.009723) 34 O ( 0.000000, 0.000000, 0.002255) 35 O ( 0.000000, 0.000000, -0.000390) 36 O ( 0.000000, 0.000000, -0.000399) 37 O ( 0.000000, 0.000000, 0.033441) 38 O ( 0.000000, 0.000000, -0.007358) 39 O ( 0.000000, 0.000000, 0.000505) 40 O ( 0.000000, 0.000000, 0.000493) 41 O ( 0.000000, 0.000000, 0.117176) 42 O ( 0.000000, 0.000000, 0.004480) 43 O ( 0.000000, 0.000000, 0.004456) 44 O ( 0.000000, 0.000000, 0.137815) 45 O ( 0.000000, 0.000000, 0.136320) 46 O ( 0.000000, 0.000000, 0.132966) 47 Ru ( 0.000000, 0.000000, -0.140642) 48 Ru ( 0.000000, 0.000000, 0.567676) 49 Ru ( 0.000000, 0.000000, -0.058899) 50 Ru ( 0.000000, 0.000000, -0.001626) 51 Ru ( 0.000000, 0.000000, 0.110824) 52 Ru ( 0.000000, 0.000000, -0.201850) 53 Ru ( 0.000000, 0.000000, -0.010166) 54 Ru ( 0.000000, 0.000000, -0.856394) 55 Ru ( 0.000000, 0.000000, -0.113671) 56 Ru ( 0.000000, 0.000000, 0.546492) 57 Ru ( 0.000000, 0.000000, -0.064542) 58 Ru ( 0.000000, 0.000000, 0.013959) 59 Ru ( 0.000000, 0.000000, 0.122263) 60 Ru ( 0.000000, 0.000000, -0.073943) 61 Ru ( 0.000000, 0.000000, -0.095078) 62 Ru ( 0.000000, 0.000000, 0.554451) 63 Ru ( 0.000000, 0.000000, -0.074381) 64 Ru ( 0.000000, 0.000000, 0.027510) 65 Ru ( 0.000000, 0.000000, -0.102998) 66 Ru ( 0.000000, 0.000000, -0.033247) 67 Ru ( 0.000000, 0.000000, 0.010674) 68 O ( 0.000000, 0.000000, -0.010641) 69 O ( 0.000000, 0.000000, -0.038712) 70 O ( 0.000000, 0.000000, 0.019034) 71 Ni ( 0.000000, 0.000000, 0.500081) 72 Ni ( 0.000000, 0.000000, 0.467938) 73 Ni ( 0.000000, 0.000000, 0.998321) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.859207 Potential: -540.848851 External: +0.000000 XC: -386.657689 Entropy (-ST): -1.612901 Local: +24.454335 -------------------------- Free energy: -519.805898 Extrapolated: -518.999448 Dipole-layer corrected work functions: 5.652388, 6.817577 eV Spin contamination: 2.790566 electrons Fermi level: -6.23498 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.37971 0.26986 -6.24721 0.17684 0 341 -6.33513 0.24378 -6.18059 0.12243 0 342 -6.28648 0.20866 -6.17904 0.12123 0 343 -6.23294 0.16496 -6.15497 0.10333 1 340 -6.38875 0.27437 -6.23664 0.16804 1 341 -6.35573 0.25661 -6.17471 0.11791 1 342 -6.29164 0.21266 -6.13345 0.08865 1 343 -6.25375 0.18226 -6.11108 0.07487 No gap Forces in eV/Ang: 0 O -0.00028 0.02796 -0.37247 1 O 0.00004 -0.00367 0.40433 2 O -0.47854 -0.00418 -0.66878 3 O 0.47863 -0.00418 -0.66879 4 O -0.00021 0.01272 0.00343 5 O -0.00222 0.03629 0.45341 6 O -0.02344 0.00713 -0.07860 7 O 0.02312 0.00706 -0.07984 8 O -0.00168 -0.00028 0.00054 9 O -0.00044 -0.01546 0.00415 10 O 0.00015 0.00504 0.00603 11 O 0.00021 0.00415 0.00620 12 O 0.00588 -0.00406 0.02025 13 O 0.00246 -0.01201 -0.00306 14 O -0.00032 -0.01478 -0.37528 15 O 0.00025 0.02084 0.37540 16 O -0.47775 0.00118 -0.66773 17 O 0.47787 0.00127 -0.66767 18 O -0.00093 -0.01211 -0.01397 19 O -0.00112 -0.09936 0.41473 20 O -0.05488 -0.01362 -0.04757 21 O 0.05465 -0.01401 -0.04913 22 O -0.00633 0.01793 0.00226 23 O -0.00066 0.00008 0.04518 24 O 0.00127 -0.00551 -0.00358 25 O 0.00049 -0.00358 -0.00737 26 O 0.00470 -0.01908 0.00948 27 O 0.01051 0.01582 0.03171 28 O -0.01185 0.00720 0.03949 29 O -0.00017 -0.01481 -0.35018 30 O 0.00015 -0.01417 0.40805 31 O -0.47469 0.00288 -0.67082 32 O 0.47477 0.00280 -0.67075 33 O -0.00028 -0.00948 -0.00244 34 O -0.00252 0.05469 0.44917 35 O -0.01066 0.00077 -0.06647 36 O 0.01040 0.00125 -0.06760 37 O -0.00017 -0.00196 -0.01160 38 O -0.00014 0.00249 -0.00918 39 O -0.00425 -0.00077 0.00369 40 O 0.00202 -0.00111 0.00162 41 O -0.00926 0.02165 0.01192 42 O -0.01001 -0.00453 0.01798 43 O 0.00840 -0.00837 0.01437 44 O 0.00001 0.00323 1.50710 45 O 0.00001 -0.00732 1.51149 46 O 0.00012 0.00366 1.50986 47 Ru -0.00002 0.00417 1.66556 48 Ru -0.00026 0.01201 -2.45860 49 Ru 0.00016 -0.01422 0.24648 50 Ru 0.00074 0.01988 -0.28123 51 Ru -0.00020 0.00170 -0.00114 52 Ru 0.00104 0.00682 -0.01133 53 Ru -0.00287 -0.05023 -0.03742 54 Ru -0.00196 0.00763 -0.01366 55 Ru -0.00005 -0.00153 1.66336 56 Ru -0.00036 -0.00038 -2.43356 57 Ru -0.00082 -0.04429 0.37318 58 Ru 0.00145 -0.01545 -0.35502 59 Ru 0.00018 -0.00129 -0.00742 60 Ru 0.00094 -0.00643 -0.00628 61 Ru -0.00004 -0.00338 1.65859 62 Ru -0.00021 -0.01210 -2.44999 63 Ru -0.00042 0.05317 0.26498 64 Ru 0.00155 -0.00284 -0.35428 65 Ru 0.00051 -0.00129 0.00052 66 Ru -0.00048 -0.00306 -0.00941 67 Ru -0.00181 0.05492 -0.00599 68 O 0.00422 0.04081 0.08013 69 O -0.00008 0.01765 0.03596 70 O -0.01093 -0.01206 0.00241 71 Ni -0.00079 0.00437 0.00020 72 Ni -0.00079 0.00326 0.00884 73 Ni -0.00335 0.00620 0.01049 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO 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 3.197239 0.003687 20.155605 ( 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 -0.002355 0.008352 23.364593 ( 0.0000, 0.0000, 0.0000) 9 O 3.195627 0.002311 22.730676 ( 0.0000, 0.0000, 0.0000) 10 O 1.234107 1.545406 21.418158 ( 0.0000, 0.0000, 0.0000) 11 O 5.159167 1.545569 21.417930 ( 0.0000, 0.0000, 0.0000) 12 O -0.010465 0.092157 25.840317 ( 0.0000, 0.0000, 0.0000) 13 O 4.395662 1.545346 24.701462 ( 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 3.197199 3.099900 20.165083 ( 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 -0.002615 3.103020 23.368724 ( 0.0000, 0.0000, 0.0000) 23 O 3.196906 3.103224 22.556793 ( 0.0000, 0.0000, 0.0000) 24 O 1.240523 4.654877 21.398259 ( 0.0000, 0.0000, 0.0000) 25 O 5.152589 4.654504 21.397489 ( 0.0000, 0.0000, 0.0000) 26 O -0.009889 3.024763 25.842765 ( 0.0000, 0.0000, 0.0000) 27 O 4.400391 4.686146 24.664015 ( 0.0000, 0.0000, 0.0000) 28 O 1.987803 4.684868 24.662780 ( 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 3.197049 6.216370 20.162004 ( 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 -0.000574 6.219987 23.285673 ( 0.0000, 0.0000, 0.0000) 38 O 3.196570 6.206859 22.649502 ( 0.0000, 0.0000, 0.0000) 39 O 1.253706 7.783724 21.405107 ( 0.0000, 0.0000, 0.0000) 40 O 5.138440 7.783540 21.404490 ( 0.0000, 0.0000, 0.0000) 41 O -0.005701 6.230338 25.709131 ( 0.0000, 0.0000, 0.0000) 42 O 4.412385 7.729168 24.596267 ( 0.0000, 0.0000, 0.0000) 43 O 1.977168 7.730216 24.594604 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001367 -0.008945 21.448500 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196752 1.514120 21.444601 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193984 -0.007279 24.907722 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004359 1.561954 24.782591 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001137 3.108298 21.448077 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196495 4.684669 21.424469 ( 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 -0.001505 6.217202 21.441610 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196099 7.776282 21.457762 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194121 6.174507 24.988321 ( 0.0000, 0.0000, 0.0000) 68 O 3.184804 6.273336 26.654798 ( 0.0000, 0.0000, 0.0000) 69 O 3.196849 -0.105620 26.587235 ( 0.0000, 0.0000, 0.0000) 70 O 1.989374 1.544571 24.706758 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003169 7.736211 24.581560 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003496 4.730289 24.581987 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193741 3.129643 24.493147 ( 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 09:50:51 -3.22 +inf -519.936998 2 1 +2.4244 iter: 2 09:51:51 -1.62 -2.13 -606.266952 33 1 +0.3286 iter: 3 09:52:51 -1.79 -1.25 -518.866125 36 1 +2.1837 iter: 4 09:53:51 -2.65 -2.73 -519.018384 3 1 +2.4551 iter: 5 09:54:51 -3.08 -2.75 -519.024706 3 1 +2.4503 iter: 6 09:55:50 -3.50 -2.92 -519.013516 3 1 +2.4893 iter: 7 09:56:50 -3.66 -3.10 -519.005132 3 1 +2.4958 iter: 8 09:57:50 -4.40 -3.23 -518.999138 2 1 +2.5315 iter: 9 09:58:50 -4.82 -3.42 -519.000790 2 1 +2.5368 iter: 10 09:59:50 -5.22 -3.85 -518.999541 2 1 +2.5458 iter: 11 10:00:50 -5.45 -3.74 -519.000152 2 1 +2.5429 iter: 12 10:01:50 -6.02 -3.97 -518.999911 2 1 +2.5441 iter: 13 10:02:50 -6.48 -3.80 -518.999922 2 1 +2.5442 iter: 14 10:03:50 -6.21 -3.93 -519.000047 2 1 +2.5435 iter: 15 10:04:50 -6.24 -4.03 -518.999815 2 1 +2.5518 iter: 16 10:05:50 -6.55 -4.21 -519.000079 2 1 +2.5498 iter: 17 10:06:50 -6.57 -4.01 -518.999579 2 1 +2.5503 iter: 18 10:07:50 -7.03 -4.28 -519.000064 2 1 +2.5505 iter: 19 10:08:49 -7.18 -4.24 -518.999501 2 1 +2.5504 iter: 20 10:09:49 -6.74 -4.36 -518.999737 2 1 +2.5544 iter: 21 10:10:50 -7.07 -4.52 -518.999778 2 1 +2.5549 iter: 22 10:11:50 -7.32 -4.52 -518.999694 2 1 +2.5585 iter: 23 10:12:49 -7.27 -4.37 -518.999874 2 1 +2.5562 iter: 24 10:13:49 -7.78 -4.81 -518.999799 2 1 +2.5556 Converged after 24 iterations. Dipole moment: (-56.688736, -46.295609, -0.384022) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.549579) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003371) 1 O ( 0.000000, 0.000000, 0.026267) 2 O ( 0.000000, 0.000000, -0.008638) 3 O ( 0.000000, 0.000000, -0.008636) 4 O ( 0.000000, 0.000000, -0.019726) 5 O ( 0.000000, 0.000000, -0.006121) 6 O ( 0.000000, 0.000000, -0.000412) 7 O ( 0.000000, 0.000000, -0.000408) 8 O ( 0.000000, 0.000000, 0.027344) 9 O ( 0.000000, 0.000000, -0.001748) 10 O ( 0.000000, 0.000000, 0.002631) 11 O ( 0.000000, 0.000000, 0.002591) 12 O ( 0.000000, 0.000000, -0.188515) 13 O ( 0.000000, 0.000000, 0.019477) 14 O ( 0.000000, 0.000000, 0.003405) 15 O ( 0.000000, 0.000000, 0.023809) 16 O ( 0.000000, 0.000000, -0.007114) 17 O ( 0.000000, 0.000000, -0.007109) 18 O ( 0.000000, 0.000000, -0.007861) 19 O ( 0.000000, 0.000000, -0.006831) 20 O ( 0.000000, 0.000000, -0.000803) 21 O ( 0.000000, 0.000000, -0.000791) 22 O ( 0.000000, 0.000000, 0.029495) 23 O ( 0.000000, 0.000000, 0.043591) 24 O ( 0.000000, 0.000000, 0.000579) 25 O ( 0.000000, 0.000000, 0.000539) 26 O ( 0.000000, 0.000000, -0.161477) 27 O ( 0.000000, 0.000000, 0.026111) 28 O ( 0.000000, 0.000000, 0.025892) 29 O ( 0.000000, 0.000000, 0.002737) 30 O ( 0.000000, 0.000000, 0.025597) 31 O ( 0.000000, 0.000000, -0.008011) 32 O ( 0.000000, 0.000000, -0.008006) 33 O ( 0.000000, 0.000000, -0.009732) 34 O ( 0.000000, 0.000000, 0.002262) 35 O ( 0.000000, 0.000000, -0.000388) 36 O ( 0.000000, 0.000000, -0.000396) 37 O ( 0.000000, 0.000000, 0.033511) 38 O ( 0.000000, 0.000000, -0.007496) 39 O ( 0.000000, 0.000000, 0.000506) 40 O ( 0.000000, 0.000000, 0.000485) 41 O ( 0.000000, 0.000000, 0.110632) 42 O ( 0.000000, 0.000000, 0.004367) 43 O ( 0.000000, 0.000000, 0.004336) 44 O ( 0.000000, 0.000000, 0.138065) 45 O ( 0.000000, 0.000000, 0.136560) 46 O ( 0.000000, 0.000000, 0.133234) 47 Ru ( 0.000000, 0.000000, -0.139545) 48 Ru ( 0.000000, 0.000000, 0.566865) 49 Ru ( 0.000000, 0.000000, -0.058893) 50 Ru ( 0.000000, 0.000000, -0.001638) 51 Ru ( 0.000000, 0.000000, 0.109866) 52 Ru ( 0.000000, 0.000000, -0.202083) 53 Ru ( 0.000000, 0.000000, -0.009667) 54 Ru ( 0.000000, 0.000000, -0.852839) 55 Ru ( 0.000000, 0.000000, -0.112995) 56 Ru ( 0.000000, 0.000000, 0.545697) 57 Ru ( 0.000000, 0.000000, -0.064720) 58 Ru ( 0.000000, 0.000000, 0.014056) 59 Ru ( 0.000000, 0.000000, 0.122085) 60 Ru ( 0.000000, 0.000000, -0.075733) 61 Ru ( 0.000000, 0.000000, -0.094252) 62 Ru ( 0.000000, 0.000000, 0.554176) 63 Ru ( 0.000000, 0.000000, -0.074210) 64 Ru ( 0.000000, 0.000000, 0.027548) 65 Ru ( 0.000000, 0.000000, -0.103139) 66 Ru ( 0.000000, 0.000000, -0.032091) 67 Ru ( 0.000000, 0.000000, 0.010592) 68 O ( 0.000000, 0.000000, -0.010629) 69 O ( 0.000000, 0.000000, -0.038034) 70 O ( 0.000000, 0.000000, 0.019415) 71 Ni ( 0.000000, 0.000000, 0.497376) 72 Ni ( 0.000000, 0.000000, 0.467056) 73 Ni ( 0.000000, 0.000000, 1.001864) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.604190 Potential: -540.631278 External: +0.000000 XC: -386.625102 Entropy (-ST): -1.613959 Local: +24.459371 -------------------------- Free energy: -519.806778 Extrapolated: -518.999799 Dipole-layer corrected work functions: 5.651769, 6.816859 eV Spin contamination: 2.781946 electrons Fermi level: -6.23431 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.37934 0.27001 -6.24646 0.17678 0 341 -6.33368 0.24327 -6.17979 0.12232 0 342 -6.28578 0.20864 -6.17829 0.12117 0 343 -6.23215 0.16487 -6.15403 0.10314 1 340 -6.38810 0.27438 -6.23614 0.16819 1 341 -6.35505 0.25661 -6.17395 0.11784 1 342 -6.29050 0.21229 -6.13287 0.08870 1 343 -6.25388 0.18292 -6.11119 0.07532 No gap Forces in eV/Ang: 0 O -0.00025 0.02803 -0.36873 1 O 0.00005 -0.00396 0.40551 2 O -0.47798 -0.00402 -0.67140 3 O 0.47807 -0.00403 -0.67142 4 O -0.00014 -0.00016 -0.01080 5 O -0.00224 0.03661 0.45771 6 O -0.02355 0.00794 -0.07872 7 O 0.02328 0.00799 -0.07983 8 O -0.00112 -0.00117 0.00759 9 O -0.00045 -0.00943 0.00352 10 O 0.00312 -0.00119 0.00862 11 O -0.00354 -0.00132 0.00815 12 O 0.00417 -0.00590 0.01700 13 O 0.00243 -0.01471 -0.00386 14 O -0.00029 -0.01464 -0.37156 15 O 0.00021 0.02100 0.37727 16 O -0.47712 0.00105 -0.67034 17 O 0.47723 0.00114 -0.67028 18 O -0.00192 -0.01793 -0.05332 19 O -0.00083 -0.10011 0.41384 20 O -0.05497 -0.01492 -0.04791 21 O 0.05478 -0.01539 -0.04928 22 O -0.00701 0.02333 0.00377 23 O -0.00283 0.00387 -0.00138 24 O 0.00344 -0.00371 0.00199 25 O -0.00228 -0.00232 -0.00010 26 O 0.00199 -0.01573 0.01570 27 O 0.01016 0.01957 0.03055 28 O -0.01236 0.01338 0.03854 29 O -0.00017 -0.01463 -0.34596 30 O 0.00016 -0.01391 0.40912 31 O -0.47402 0.00286 -0.67342 32 O 0.47410 0.00278 -0.67335 33 O -0.00068 0.01128 -0.01459 34 O -0.00215 0.05753 0.44805 35 O -0.01149 0.00066 -0.06482 36 O 0.01124 0.00110 -0.06593 37 O -0.00048 0.00702 -0.01063 38 O -0.00026 0.00360 0.00215 39 O 0.00435 -0.00184 -0.00319 40 O -0.00452 -0.00218 -0.00635 41 O -0.01011 0.02544 0.02032 42 O -0.01071 -0.00562 0.01556 43 O 0.00771 -0.01003 0.01284 44 O 0.00001 0.00371 1.50975 45 O 0.00001 -0.00726 1.51443 46 O 0.00011 0.00329 1.51259 47 Ru -0.00002 0.00423 1.66800 48 Ru -0.00024 0.01184 -2.45684 49 Ru 0.00015 -0.01021 0.25181 50 Ru 0.00065 0.01962 -0.27670 51 Ru -0.00050 0.00109 -0.00001 52 Ru 0.00094 0.00351 -0.00451 53 Ru -0.00195 -0.03917 -0.02818 54 Ru -0.00250 0.01020 -0.01836 55 Ru -0.00004 -0.00136 1.66598 56 Ru -0.00034 0.00011 -2.43170 57 Ru -0.00072 -0.04506 0.38511 58 Ru 0.00130 -0.01616 -0.35178 59 Ru 0.00076 -0.00314 0.00248 60 Ru 0.00028 -0.00748 0.00122 61 Ru -0.00003 -0.00361 1.66109 62 Ru -0.00021 -0.01239 -2.44849 63 Ru -0.00046 0.04819 0.26732 64 Ru 0.00155 -0.00254 -0.35109 65 Ru -0.00007 -0.00468 0.00303 66 Ru -0.00120 -0.00048 0.01007 67 Ru -0.00121 0.03901 0.00017 68 O 0.01447 0.03097 0.05694 69 O 0.00117 0.01429 0.01715 70 O -0.00838 -0.01297 -0.00017 71 Ni -0.00287 0.00364 -0.00206 72 Ni -0.00213 -0.01021 0.00404 73 Ni -0.00315 0.02093 0.03318 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO 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 3.197228 0.003637 20.156065 ( 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 -0.002741 0.008597 23.365719 ( 0.0000, 0.0000, 0.0000) 9 O 3.195461 0.000329 22.730092 ( 0.0000, 0.0000, 0.0000) 10 O 1.233892 1.546196 21.418138 ( 0.0000, 0.0000, 0.0000) 11 O 5.159360 1.546247 21.417881 ( 0.0000, 0.0000, 0.0000) 12 O -0.009579 0.094525 25.846287 ( 0.0000, 0.0000, 0.0000) 13 O 4.395731 1.541734 24.698708 ( 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 3.197380 3.099016 20.165837 ( 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 -0.003674 3.106021 23.370637 ( 0.0000, 0.0000, 0.0000) 23 O 3.197114 3.103024 22.559207 ( 0.0000, 0.0000, 0.0000) 24 O 1.240996 4.654437 21.395528 ( 0.0000, 0.0000, 0.0000) 25 O 5.152488 4.654397 21.394103 ( 0.0000, 0.0000, 0.0000) 26 O -0.008886 3.020077 25.847765 ( 0.0000, 0.0000, 0.0000) 27 O 4.400626 4.689362 24.670266 ( 0.0000, 0.0000, 0.0000) 28 O 1.987476 4.687263 24.670444 ( 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 3.197083 6.215345 20.161953 ( 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 -0.000304 6.220217 23.284255 ( 0.0000, 0.0000, 0.0000) 38 O 3.196585 6.205631 22.647152 ( 0.0000, 0.0000, 0.0000) 39 O 1.252978 7.784009 21.406149 ( 0.0000, 0.0000, 0.0000) 40 O 5.138985 7.783707 21.405539 ( 0.0000, 0.0000, 0.0000) 41 O -0.007357 6.233439 25.710396 ( 0.0000, 0.0000, 0.0000) 42 O 4.412563 7.728844 24.599399 ( 0.0000, 0.0000, 0.0000) 43 O 1.977172 7.728836 24.597512 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001431 -0.008358 21.449515 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196775 1.513891 21.445266 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193576 -0.009883 24.910582 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004879 1.561605 24.785846 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001155 3.108849 21.448495 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196723 4.683625 21.424462 ( 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 -0.001367 6.217088 21.441146 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196068 7.775377 21.457096 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194233 6.176362 24.998457 ( 0.0000, 0.0000, 0.0000) 68 O 3.185737 6.283833 26.664282 ( 0.0000, 0.0000, 0.0000) 69 O 3.196426 -0.106097 26.590182 ( 0.0000, 0.0000, 0.0000) 70 O 1.987794 1.540743 24.705056 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003048 7.737059 24.583266 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003486 4.734189 24.584613 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193298 3.128505 24.492402 ( 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 10:16:04 -2.71 +inf -519.003011 3 1 +2.5437 iter: 2 10:17:04 -3.53 -3.14 -519.046119 3 1 +2.6983 iter: 3 10:18:04 -3.89 -2.78 -519.115241 3 1 +2.6021 iter: 4 10:19:04 -4.05 -2.61 -518.999182 3 1 +2.6199 iter: 5 10:20:04 -4.92 -3.26 -519.003993 2 1 +2.6187 iter: 6 10:21:04 -4.93 -3.21 -518.996962 2 1 +2.6168 iter: 7 10:22:04 -5.22 -3.53 -518.998518 2 1 +2.6017 iter: 8 10:23:04 -5.22 -3.72 -519.000493 3 1 +2.6068 iter: 9 10:24:03 -5.32 -3.52 -519.001190 3 1 +2.5829 iter: 10 10:25:03 -5.72 -3.78 -519.000547 2 1 +2.5818 iter: 11 10:26:02 -5.87 -3.86 -519.001581 2 1 +2.5853 iter: 12 10:27:02 -6.12 -3.74 -518.999656 3 1 +2.5860 iter: 13 10:28:02 -6.31 -3.80 -519.000855 2 1 +2.5863 iter: 14 10:29:01 -5.82 -3.95 -519.000814 2 1 +2.5856 iter: 15 10:30:01 -5.93 -4.14 -519.000605 2 1 +2.5906 iter: 16 10:31:00 -6.20 -4.22 -519.000740 2 1 +2.5876 iter: 17 10:32:00 -6.79 -4.37 -519.000636 2 1 +2.5901 iter: 18 10:33:00 -7.31 -4.42 -519.000785 2 1 +2.5900 iter: 19 10:34:00 -7.59 -4.55 -519.000532 2 1 +2.5896 Converged after 19 iterations. Dipole moment: (-56.616902, -46.078855, -0.381407) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.582937) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003413) 1 O ( 0.000000, 0.000000, 0.026454) 2 O ( 0.000000, 0.000000, -0.008787) 3 O ( 0.000000, 0.000000, -0.008785) 4 O ( 0.000000, 0.000000, -0.019997) 5 O ( 0.000000, 0.000000, -0.006285) 6 O ( 0.000000, 0.000000, -0.000429) 7 O ( 0.000000, 0.000000, -0.000424) 8 O ( 0.000000, 0.000000, 0.028092) 9 O ( 0.000000, 0.000000, -0.001566) 10 O ( 0.000000, 0.000000, 0.002567) 11 O ( 0.000000, 0.000000, 0.002565) 12 O ( 0.000000, 0.000000, -0.190400) 13 O ( 0.000000, 0.000000, 0.020520) 14 O ( 0.000000, 0.000000, 0.003439) 15 O ( 0.000000, 0.000000, 0.023945) 16 O ( 0.000000, 0.000000, -0.007249) 17 O ( 0.000000, 0.000000, -0.007245) 18 O ( 0.000000, 0.000000, -0.008017) 19 O ( 0.000000, 0.000000, -0.006971) 20 O ( 0.000000, 0.000000, -0.000818) 21 O ( 0.000000, 0.000000, -0.000803) 22 O ( 0.000000, 0.000000, 0.030351) 23 O ( 0.000000, 0.000000, 0.044110) 24 O ( 0.000000, 0.000000, 0.000547) 25 O ( 0.000000, 0.000000, 0.000497) 26 O ( 0.000000, 0.000000, -0.162301) 27 O ( 0.000000, 0.000000, 0.027399) 28 O ( 0.000000, 0.000000, 0.027349) 29 O ( 0.000000, 0.000000, 0.002791) 30 O ( 0.000000, 0.000000, 0.025807) 31 O ( 0.000000, 0.000000, -0.008141) 32 O ( 0.000000, 0.000000, -0.008136) 33 O ( 0.000000, 0.000000, -0.009895) 34 O ( 0.000000, 0.000000, 0.002326) 35 O ( 0.000000, 0.000000, -0.000398) 36 O ( 0.000000, 0.000000, -0.000405) 37 O ( 0.000000, 0.000000, 0.034494) 38 O ( 0.000000, 0.000000, -0.007875) 39 O ( 0.000000, 0.000000, 0.000501) 40 O ( 0.000000, 0.000000, 0.000456) 41 O ( 0.000000, 0.000000, 0.116198) 42 O ( 0.000000, 0.000000, 0.004375) 43 O ( 0.000000, 0.000000, 0.004315) 44 O ( 0.000000, 0.000000, 0.139151) 45 O ( 0.000000, 0.000000, 0.137604) 46 O ( 0.000000, 0.000000, 0.134276) 47 Ru ( 0.000000, 0.000000, -0.141104) 48 Ru ( 0.000000, 0.000000, 0.570954) 49 Ru ( 0.000000, 0.000000, -0.059703) 50 Ru ( 0.000000, 0.000000, -0.001279) 51 Ru ( 0.000000, 0.000000, 0.109261) 52 Ru ( 0.000000, 0.000000, -0.203164) 53 Ru ( 0.000000, 0.000000, -0.011661) 54 Ru ( 0.000000, 0.000000, -0.859384) 55 Ru ( 0.000000, 0.000000, -0.114529) 56 Ru ( 0.000000, 0.000000, 0.549610) 57 Ru ( 0.000000, 0.000000, -0.065472) 58 Ru ( 0.000000, 0.000000, 0.014118) 59 Ru ( 0.000000, 0.000000, 0.123524) 60 Ru ( 0.000000, 0.000000, -0.077868) 61 Ru ( 0.000000, 0.000000, -0.095383) 62 Ru ( 0.000000, 0.000000, 0.558769) 63 Ru ( 0.000000, 0.000000, -0.074784) 64 Ru ( 0.000000, 0.000000, 0.027962) 65 Ru ( 0.000000, 0.000000, -0.104775) 66 Ru ( 0.000000, 0.000000, -0.031382) 67 Ru ( 0.000000, 0.000000, 0.010643) 68 O ( 0.000000, 0.000000, -0.010659) 69 O ( 0.000000, 0.000000, -0.039451) 70 O ( 0.000000, 0.000000, 0.020519) 71 Ni ( 0.000000, 0.000000, 0.503519) 72 Ni ( 0.000000, 0.000000, 0.473892) 73 Ni ( 0.000000, 0.000000, 1.017551) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.655216 Potential: -540.718550 External: +0.000000 XC: -386.600684 Entropy (-ST): -1.615182 Local: +24.471078 -------------------------- Free energy: -519.808123 Extrapolated: -519.000532 Dipole-layer corrected work functions: 5.652159, 6.809315 eV Spin contamination: 2.807089 electrons Fermi level: -6.23074 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.37824 0.27127 -6.24273 0.17665 0 341 -6.32986 0.24311 -6.17585 0.12204 0 342 -6.28270 0.20902 -6.17428 0.12083 0 343 -6.23048 0.16645 -6.14960 0.10253 1 340 -6.38409 0.27417 -6.23210 0.16780 1 341 -6.35286 0.25743 -6.17047 0.11791 1 342 -6.28535 0.21108 -6.12907 0.08856 1 343 -6.24996 0.18263 -6.10618 0.07449 No gap Forces in eV/Ang: 0 O -0.00019 0.02806 -0.37014 1 O 0.00006 -0.00394 0.40720 2 O -0.47828 -0.00388 -0.67168 3 O 0.47836 -0.00392 -0.67172 4 O -0.00032 -0.00353 -0.02371 5 O -0.00231 0.03719 0.46742 6 O -0.02302 0.00755 -0.07967 7 O 0.02283 0.00788 -0.08050 8 O -0.00045 -0.00514 0.00832 9 O -0.00044 0.00394 0.00753 10 O 0.00597 -0.00778 0.01651 11 O -0.00693 -0.00679 0.01459 12 O -0.00002 -0.01976 -0.00064 13 O -0.00066 -0.01068 0.01147 14 O -0.00024 -0.01443 -0.37264 15 O 0.00012 0.02142 0.37902 16 O -0.47738 0.00098 -0.67061 17 O 0.47747 0.00107 -0.67055 18 O -0.00314 -0.02061 -0.06593 19 O -0.00001 -0.10338 0.41272 20 O -0.05495 -0.01596 -0.04893 21 O 0.05476 -0.01660 -0.04983 22 O -0.00847 0.02508 0.00585 23 O -0.00634 0.00880 -0.05520 24 O 0.00405 -0.00240 0.02050 25 O -0.00614 -0.00087 0.02134 26 O -0.00551 0.00768 0.01232 27 O -0.00280 0.02117 0.03075 28 O -0.00142 0.02651 0.02124 29 O -0.00020 -0.01432 -0.34691 30 O 0.00016 -0.01371 0.41026 31 O -0.47433 0.00281 -0.67358 32 O 0.47442 0.00274 -0.67350 33 O -0.00155 0.02498 -0.02449 34 O -0.00124 0.06459 0.44299 35 O -0.01198 0.00044 -0.06373 36 O 0.01172 0.00080 -0.06475 37 O -0.00140 0.01391 -0.00077 38 O -0.00165 0.00298 0.02050 39 O 0.01308 -0.00384 -0.01500 40 O -0.00927 -0.00359 -0.01930 41 O -0.01190 0.03381 0.03097 42 O -0.01124 -0.00607 0.00856 43 O 0.00362 -0.00928 0.00862 44 O 0.00000 0.00416 1.50615 45 O 0.00002 -0.00724 1.51099 46 O 0.00010 0.00327 1.50895 47 Ru -0.00002 0.00411 1.66715 48 Ru -0.00020 0.01140 -2.45657 49 Ru 0.00017 -0.00883 0.25617 50 Ru 0.00046 0.01959 -0.27416 51 Ru -0.00043 -0.00177 -0.00511 52 Ru 0.00004 -0.00487 -0.00236 53 Ru -0.00066 -0.00296 -0.04372 54 Ru -0.00500 0.00208 -0.04114 55 Ru -0.00002 -0.00117 1.66512 56 Ru -0.00029 0.00087 -2.43133 57 Ru -0.00059 -0.04794 0.38871 58 Ru 0.00107 -0.01821 -0.35428 59 Ru 0.00171 -0.00634 0.01202 60 Ru -0.00121 -0.00826 0.00297 61 Ru -0.00002 -0.00368 1.65997 62 Ru -0.00022 -0.01283 -2.44849 63 Ru -0.00060 0.04512 0.26603 64 Ru 0.00161 -0.00164 -0.35091 65 Ru -0.00045 -0.00785 0.00185 66 Ru -0.00184 0.00806 0.02180 67 Ru -0.00117 -0.00195 -0.02645 68 O 0.01484 -0.03999 0.03441 69 O 0.00321 0.01368 0.00636 70 O 0.00443 -0.00902 0.00950 71 Ni -0.00622 0.01263 -0.00837 72 Ni -0.00459 -0.03544 0.00151 73 Ni -0.00250 0.03724 0.05254 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO 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 3.197224 0.003441 20.155680 ( 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 -0.002700 0.008538 23.365706 ( 0.0000, 0.0000, 0.0000) 9 O 3.195475 0.000644 22.730315 ( 0.0000, 0.0000, 0.0000) 10 O 1.233999 1.545985 21.418350 ( 0.0000, 0.0000, 0.0000) 11 O 5.159242 1.546063 21.418073 ( 0.0000, 0.0000, 0.0000) 12 O -0.009695 0.093998 25.845631 ( 0.0000, 0.0000, 0.0000) 13 O 4.395743 1.542043 24.698922 ( 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 3.197309 3.098806 20.164509 ( 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 -0.003647 3.105990 23.370468 ( 0.0000, 0.0000, 0.0000) 23 O 3.197005 3.103087 22.558676 ( 0.0000, 0.0000, 0.0000) 24 O 1.240993 4.654475 21.396095 ( 0.0000, 0.0000, 0.0000) 25 O 5.152423 4.654411 21.394774 ( 0.0000, 0.0000, 0.0000) 26 O -0.009095 3.020692 25.847386 ( 0.0000, 0.0000, 0.0000) 27 O 4.400665 4.689160 24.669610 ( 0.0000, 0.0000, 0.0000) 28 O 1.987420 4.687233 24.669513 ( 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 3.197060 6.215985 20.161673 ( 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 -0.000350 6.220406 23.284440 ( 0.0000, 0.0000, 0.0000) 38 O 3.196572 6.205806 22.647791 ( 0.0000, 0.0000, 0.0000) 39 O 1.253251 7.783930 21.405816 ( 0.0000, 0.0000, 0.0000) 40 O 5.138775 7.783642 21.405146 ( 0.0000, 0.0000, 0.0000) 41 O -0.007297 6.233461 25.710579 ( 0.0000, 0.0000, 0.0000) 42 O 4.412349 7.728784 24.599139 ( 0.0000, 0.0000, 0.0000) 43 O 1.977277 7.728870 24.597286 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001431 -0.008476 21.449366 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196775 1.513928 21.444790 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193613 -0.010049 24.909777 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004871 1.561723 24.785012 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001133 3.108713 21.448596 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196683 4.683614 21.424202 ( 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 -0.001391 6.217035 21.441233 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196046 7.775552 21.457604 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194200 6.176493 24.996907 ( 0.0000, 0.0000, 0.0000) 68 O 3.185805 6.282107 26.663588 ( 0.0000, 0.0000, 0.0000) 69 O 3.196516 -0.105965 26.589975 ( 0.0000, 0.0000, 0.0000) 70 O 1.988017 1.541121 24.705100 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003141 7.737136 24.582988 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003546 4.733164 24.584298 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193311 3.129224 24.494119 ( 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 10:36:15 -3.70 +inf -519.479313 3 1 +2.5531 iter: 2 10:37:15 -1.93 -2.29 -569.325810 3 1 +0.2538 iter: 3 10:38:15 -2.06 -1.31 -518.893887 4 1 +2.1496 iter: 4 10:39:15 -2.91 -2.64 -518.991642 3 1 +2.4423 iter: 5 10:40:15 -3.31 -2.92 -519.009471 3 1 +2.4516 iter: 6 10:41:15 -3.69 -3.11 -519.011456 3 1 +2.5157 iter: 7 10:42:16 -3.87 -3.19 -519.001963 3 1 +2.5268 iter: 8 10:43:16 -4.54 -3.29 -518.999606 3 1 +2.5589 iter: 9 10:44:16 -4.95 -3.61 -519.001675 2 1 +2.5681 iter: 10 10:45:16 -5.37 -3.99 -519.000509 2 1 +2.5786 iter: 11 10:46:16 -5.61 -3.83 -519.001150 2 1 +2.5779 iter: 12 10:47:16 -5.99 -4.13 -519.000833 2 1 +2.5762 iter: 13 10:48:16 -6.57 -4.04 -519.000972 2 1 +2.5769 iter: 14 10:49:16 -6.72 -4.04 -519.000889 2 1 +2.5784 iter: 15 10:50:16 -6.85 -4.12 -519.000720 2 1 +2.5799 iter: 16 10:51:16 -6.56 -4.29 -519.001363 2 1 +2.5812 iter: 17 10:52:16 -6.70 -4.10 -519.000595 2 1 +2.5840 iter: 18 10:53:16 -7.17 -4.48 -519.000785 2 1 +2.5827 iter: 19 10:54:16 -7.46 -4.54 -519.000840 2 1 +2.5846 Converged after 19 iterations. Dipole moment: (-56.599413, -46.056091, -0.383392) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.577121) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003389) 1 O ( 0.000000, 0.000000, 0.026292) 2 O ( 0.000000, 0.000000, -0.008704) 3 O ( 0.000000, 0.000000, -0.008701) 4 O ( 0.000000, 0.000000, -0.019958) 5 O ( 0.000000, 0.000000, -0.006182) 6 O ( 0.000000, 0.000000, -0.000425) 7 O ( 0.000000, 0.000000, -0.000420) 8 O ( 0.000000, 0.000000, 0.027840) 9 O ( 0.000000, 0.000000, -0.001697) 10 O ( 0.000000, 0.000000, 0.002520) 11 O ( 0.000000, 0.000000, 0.002527) 12 O ( 0.000000, 0.000000, -0.188521) 13 O ( 0.000000, 0.000000, 0.020345) 14 O ( 0.000000, 0.000000, 0.003387) 15 O ( 0.000000, 0.000000, 0.023791) 16 O ( 0.000000, 0.000000, -0.007181) 17 O ( 0.000000, 0.000000, -0.007177) 18 O ( 0.000000, 0.000000, -0.008003) 19 O ( 0.000000, 0.000000, -0.006902) 20 O ( 0.000000, 0.000000, -0.000814) 21 O ( 0.000000, 0.000000, -0.000798) 22 O ( 0.000000, 0.000000, 0.030306) 23 O ( 0.000000, 0.000000, 0.044160) 24 O ( 0.000000, 0.000000, 0.000543) 25 O ( 0.000000, 0.000000, 0.000491) 26 O ( 0.000000, 0.000000, -0.160310) 27 O ( 0.000000, 0.000000, 0.027312) 28 O ( 0.000000, 0.000000, 0.027309) 29 O ( 0.000000, 0.000000, 0.002774) 30 O ( 0.000000, 0.000000, 0.025647) 31 O ( 0.000000, 0.000000, -0.008062) 32 O ( 0.000000, 0.000000, -0.008056) 33 O ( 0.000000, 0.000000, -0.009882) 34 O ( 0.000000, 0.000000, 0.002311) 35 O ( 0.000000, 0.000000, -0.000392) 36 O ( 0.000000, 0.000000, -0.000398) 37 O ( 0.000000, 0.000000, 0.034191) 38 O ( 0.000000, 0.000000, -0.007969) 39 O ( 0.000000, 0.000000, 0.000507) 40 O ( 0.000000, 0.000000, 0.000459) 41 O ( 0.000000, 0.000000, 0.111625) 42 O ( 0.000000, 0.000000, 0.004314) 43 O ( 0.000000, 0.000000, 0.004249) 44 O ( 0.000000, 0.000000, 0.137672) 45 O ( 0.000000, 0.000000, 0.136171) 46 O ( 0.000000, 0.000000, 0.132852) 47 Ru ( 0.000000, 0.000000, -0.140078) 48 Ru ( 0.000000, 0.000000, 0.566634) 49 Ru ( 0.000000, 0.000000, -0.059558) 50 Ru ( 0.000000, 0.000000, -0.000970) 51 Ru ( 0.000000, 0.000000, 0.107822) 52 Ru ( 0.000000, 0.000000, -0.203185) 53 Ru ( 0.000000, 0.000000, -0.011379) 54 Ru ( 0.000000, 0.000000, -0.852729) 55 Ru ( 0.000000, 0.000000, -0.113929) 56 Ru ( 0.000000, 0.000000, 0.545368) 57 Ru ( 0.000000, 0.000000, -0.065124) 58 Ru ( 0.000000, 0.000000, 0.014253) 59 Ru ( 0.000000, 0.000000, 0.123004) 60 Ru ( 0.000000, 0.000000, -0.078936) 61 Ru ( 0.000000, 0.000000, -0.094773) 62 Ru ( 0.000000, 0.000000, 0.554538) 63 Ru ( 0.000000, 0.000000, -0.074506) 64 Ru ( 0.000000, 0.000000, 0.028244) 65 Ru ( 0.000000, 0.000000, -0.105414) 66 Ru ( 0.000000, 0.000000, -0.030822) 67 Ru ( 0.000000, 0.000000, 0.010247) 68 O ( 0.000000, 0.000000, -0.010755) 69 O ( 0.000000, 0.000000, -0.038746) 70 O ( 0.000000, 0.000000, 0.020345) 71 Ni ( 0.000000, 0.000000, 0.502822) 72 Ni ( 0.000000, 0.000000, 0.474736) 73 Ni ( 0.000000, 0.000000, 1.020799) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.575824 Potential: -540.665432 External: +0.000000 XC: -386.572412 Entropy (-ST): -1.615056 Local: +24.468708 -------------------------- Free energy: -519.808368 Extrapolated: -519.000840 Dipole-layer corrected work functions: 5.652674, 6.815853 eV Spin contamination: 2.795033 electrons Fermi level: -6.23426 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.38133 0.27106 -6.24610 0.17652 0 341 -6.33341 0.24313 -6.17947 0.12212 0 342 -6.28602 0.20886 -6.17771 0.12076 0 343 -6.23360 0.16612 -6.15320 0.10258 1 340 -6.38836 0.27454 -6.23583 0.16797 1 341 -6.35629 0.25737 -6.17388 0.11782 1 342 -6.28892 0.21111 -6.13251 0.08850 1 343 -6.25371 0.18282 -6.11067 0.07505 No gap Forces in eV/Ang: 0 O -0.00019 0.02800 -0.36902 1 O 0.00005 -0.00378 0.40672 2 O -0.47809 -0.00390 -0.67195 3 O 0.47818 -0.00393 -0.67198 4 O -0.00019 0.00288 -0.01465 5 O -0.00225 0.03816 0.46528 6 O -0.02245 0.00683 -0.08108 7 O 0.02222 0.00703 -0.08208 8 O -0.00103 -0.00862 0.00876 9 O 0.00027 0.00126 0.00765 10 O 0.00497 -0.00769 0.01681 11 O -0.00619 -0.00666 0.01553 12 O 0.00242 -0.01016 -0.00450 13 O 0.00311 -0.00937 0.00558 14 O -0.00025 -0.01459 -0.37181 15 O 0.00016 0.02144 0.37737 16 O -0.47714 0.00102 -0.67084 17 O 0.47724 0.00112 -0.67078 18 O -0.00244 -0.01632 -0.05217 19 O -0.00027 -0.10267 0.41572 20 O -0.05461 -0.01496 -0.04840 21 O 0.05447 -0.01555 -0.04975 22 O -0.00959 0.02134 0.00678 23 O -0.00490 0.00683 -0.03716 24 O 0.00360 -0.00194 0.01591 25 O -0.00566 -0.00076 0.01662 26 O -0.00253 -0.00858 0.01165 27 O 0.00380 0.02277 0.02998 28 O -0.00704 0.02352 0.02345 29 O -0.00020 -0.01448 -0.34636 30 O 0.00016 -0.01374 0.40952 31 O -0.47418 0.00278 -0.67385 32 O 0.47427 0.00271 -0.67377 33 O -0.00094 0.01626 -0.01142 34 O -0.00157 0.06035 0.44420 35 O -0.01136 0.00050 -0.06587 36 O 0.01111 0.00092 -0.06694 37 O -0.00231 0.01138 -0.00166 38 O -0.00108 0.00655 0.00747 39 O 0.00989 -0.00340 -0.00786 40 O -0.00741 -0.00331 -0.01198 41 O -0.01267 0.02922 0.01485 42 O -0.00768 -0.00245 0.01242 43 O 0.00136 -0.00700 0.01284 44 O 0.00001 0.00385 1.50414 45 O 0.00001 -0.00723 1.50890 46 O 0.00011 0.00354 1.50691 47 Ru -0.00001 0.00418 1.66479 48 Ru -0.00022 0.01177 -2.45742 49 Ru 0.00015 -0.00960 0.25188 50 Ru 0.00045 0.01965 -0.27255 51 Ru -0.00066 -0.00229 0.00038 52 Ru 0.00063 -0.00721 0.00646 53 Ru -0.00098 0.00125 -0.00430 54 Ru 0.00040 -0.00644 0.00274 55 Ru -0.00002 -0.00118 1.66281 56 Ru -0.00031 0.00050 -2.43249 57 Ru -0.00050 -0.04809 0.37833 58 Ru 0.00093 -0.01846 -0.34969 59 Ru -0.00023 -0.00332 0.00528 60 Ru -0.00030 0.00951 0.00113 61 Ru -0.00001 -0.00376 1.65761 62 Ru -0.00023 -0.01293 -2.44931 63 Ru -0.00047 0.04621 0.26529 64 Ru 0.00155 -0.00110 -0.34990 65 Ru -0.00085 -0.00243 0.00380 66 Ru -0.00032 -0.00236 0.01552 67 Ru 0.00103 0.00723 0.02857 68 O 0.01947 -0.03137 0.02048 69 O 0.00241 0.01122 -0.01042 70 O -0.00138 -0.00637 0.00755 71 Ni -0.00555 0.00428 -0.00283 72 Ni -0.00459 -0.00747 0.00808 73 Ni -0.00248 0.02083 0.02946 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197205 0.002781 20.154721 ( 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 -0.002823 0.008353 23.366478 ( 0.0000, 0.0000, 0.0000) 9 O 3.195421 0.000469 22.730669 ( 0.0000, 0.0000, 0.0000) 10 O 1.234198 1.545701 21.419129 ( 0.0000, 0.0000, 0.0000) 11 O 5.158975 1.545810 21.418760 ( 0.0000, 0.0000, 0.0000) 12 O -0.009498 0.093965 25.847265 ( 0.0000, 0.0000, 0.0000) 13 O 4.395806 1.540696 24.697968 ( 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 3.197199 3.097605 20.160705 ( 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 -0.004303 3.107923 23.371287 ( 0.0000, 0.0000, 0.0000) 23 O 3.196788 3.103219 22.557645 ( 0.0000, 0.0000, 0.0000) 24 O 1.241279 4.654354 21.396220 ( 0.0000, 0.0000, 0.0000) 25 O 5.152125 4.654426 21.394835 ( 0.0000, 0.0000, 0.0000) 26 O -0.009143 3.019457 25.849565 ( 0.0000, 0.0000, 0.0000) 27 O 4.400890 4.690680 24.671882 ( 0.0000, 0.0000, 0.0000) 28 O 1.987082 4.688813 24.671683 ( 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 3.197013 6.217465 20.160798 ( 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 -0.000340 6.221268 23.284086 ( 0.0000, 0.0000, 0.0000) 38 O 3.196538 6.205590 22.648295 ( 0.0000, 0.0000, 0.0000) 39 O 1.253732 7.783851 21.405402 ( 0.0000, 0.0000, 0.0000) 40 O 5.138400 7.783532 21.404535 ( 0.0000, 0.0000, 0.0000) 41 O -0.008244 6.235659 25.711789 ( 0.0000, 0.0000, 0.0000) 42 O 4.411803 7.728454 24.600455 ( 0.0000, 0.0000, 0.0000) 43 O 1.977567 7.728112 24.598610 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001481 -0.008530 21.449631 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196790 1.513552 21.443786 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193480 -0.011740 24.909736 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005102 1.561657 24.785159 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001103 3.108647 21.449211 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196702 4.683396 21.423180 ( 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 6.216871 21.441218 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195976 7.775421 21.458876 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194229 6.177808 24.999490 ( 0.0000, 0.0000, 0.0000) 68 O 3.186753 6.283045 26.667339 ( 0.0000, 0.0000, 0.0000) 69 O 3.196529 -0.106139 26.590994 ( 0.0000, 0.0000, 0.0000) 70 O 1.987767 1.539870 24.704299 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003394 7.737931 24.583269 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003770 4.732714 24.585114 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193076 3.130623 24.497925 ( 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 10:56:31 -3.48 +inf -519.012972 3 1 +2.5043 iter: 2 10:57:31 -3.61 -2.94 -519.143703 3 1 +2.7831 iter: 3 10:58:31 -3.61 -2.63 -519.144690 3 1 +2.7809 iter: 4 10:59:31 -3.85 -2.49 -519.006151 3 1 +2.6362 iter: 5 11:00:31 -4.75 -3.49 -519.001608 3 1 +2.6039 iter: 6 11:01:30 -5.26 -3.66 -519.001373 2 1 +2.5954 iter: 7 11:02:30 -5.69 -3.85 -519.001653 2 1 +2.5970 iter: 8 11:03:30 -5.99 -3.94 -519.001684 2 1 +2.5946 iter: 9 11:04:30 -6.42 -4.17 -519.001707 2 1 +2.5928 iter: 10 11:05:30 -6.69 -4.11 -519.001243 2 1 +2.5965 iter: 11 11:06:30 -6.40 -3.98 -519.002283 2 1 +2.5941 iter: 12 11:07:30 -6.37 -4.06 -519.001469 2 1 +2.5941 iter: 13 11:08:30 -6.87 -4.23 -519.001482 2 1 +2.5952 iter: 14 11:09:30 -6.71 -4.18 -519.001600 2 1 +2.5938 iter: 15 11:10:30 -7.11 -4.69 -519.001650 2 1 +2.5953 iter: 16 11:11:30 -7.30 -4.76 -519.001649 2 1 +2.5953 iter: 17 11:12:30 -7.68 -4.83 -519.001690 2 1 +2.5952 Converged after 17 iterations. Dipole moment: (-56.483090, -45.848581, -0.385263) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.592801) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003439) 1 O ( 0.000000, 0.000000, 0.026436) 2 O ( 0.000000, 0.000000, -0.008814) 3 O ( 0.000000, 0.000000, -0.008811) 4 O ( 0.000000, 0.000000, -0.020107) 5 O ( 0.000000, 0.000000, -0.006279) 6 O ( 0.000000, 0.000000, -0.000402) 7 O ( 0.000000, 0.000000, -0.000397) 8 O ( 0.000000, 0.000000, 0.028130) 9 O ( 0.000000, 0.000000, -0.001404) 10 O ( 0.000000, 0.000000, 0.002558) 11 O ( 0.000000, 0.000000, 0.002568) 12 O ( 0.000000, 0.000000, -0.191306) 13 O ( 0.000000, 0.000000, 0.020558) 14 O ( 0.000000, 0.000000, 0.003414) 15 O ( 0.000000, 0.000000, 0.024004) 16 O ( 0.000000, 0.000000, -0.007268) 17 O ( 0.000000, 0.000000, -0.007264) 18 O ( 0.000000, 0.000000, -0.008038) 19 O ( 0.000000, 0.000000, -0.007014) 20 O ( 0.000000, 0.000000, -0.000806) 21 O ( 0.000000, 0.000000, -0.000790) 22 O ( 0.000000, 0.000000, 0.030909) 23 O ( 0.000000, 0.000000, 0.044697) 24 O ( 0.000000, 0.000000, 0.000513) 25 O ( 0.000000, 0.000000, 0.000456) 26 O ( 0.000000, 0.000000, -0.162572) 27 O ( 0.000000, 0.000000, 0.027740) 28 O ( 0.000000, 0.000000, 0.027769) 29 O ( 0.000000, 0.000000, 0.002827) 30 O ( 0.000000, 0.000000, 0.025797) 31 O ( 0.000000, 0.000000, -0.008171) 32 O ( 0.000000, 0.000000, -0.008165) 33 O ( 0.000000, 0.000000, -0.009938) 34 O ( 0.000000, 0.000000, 0.002344) 35 O ( 0.000000, 0.000000, -0.000370) 36 O ( 0.000000, 0.000000, -0.000376) 37 O ( 0.000000, 0.000000, 0.034443) 38 O ( 0.000000, 0.000000, -0.007967) 39 O ( 0.000000, 0.000000, 0.000481) 40 O ( 0.000000, 0.000000, 0.000427) 41 O ( 0.000000, 0.000000, 0.114926) 42 O ( 0.000000, 0.000000, 0.004424) 43 O ( 0.000000, 0.000000, 0.004348) 44 O ( 0.000000, 0.000000, 0.139434) 45 O ( 0.000000, 0.000000, 0.137926) 46 O ( 0.000000, 0.000000, 0.134622) 47 Ru ( 0.000000, 0.000000, -0.141889) 48 Ru ( 0.000000, 0.000000, 0.572399) 49 Ru ( 0.000000, 0.000000, -0.060130) 50 Ru ( 0.000000, 0.000000, -0.000972) 51 Ru ( 0.000000, 0.000000, 0.107965) 52 Ru ( 0.000000, 0.000000, -0.202873) 53 Ru ( 0.000000, 0.000000, -0.012527) 54 Ru ( 0.000000, 0.000000, -0.862103) 55 Ru ( 0.000000, 0.000000, -0.115444) 56 Ru ( 0.000000, 0.000000, 0.551172) 57 Ru ( 0.000000, 0.000000, -0.065108) 58 Ru ( 0.000000, 0.000000, 0.014212) 59 Ru ( 0.000000, 0.000000, 0.123850) 60 Ru ( 0.000000, 0.000000, -0.078171) 61 Ru ( 0.000000, 0.000000, -0.095878) 62 Ru ( 0.000000, 0.000000, 0.560088) 63 Ru ( 0.000000, 0.000000, -0.075008) 64 Ru ( 0.000000, 0.000000, 0.028422) 65 Ru ( 0.000000, 0.000000, -0.106934) 66 Ru ( 0.000000, 0.000000, -0.031077) 67 Ru ( 0.000000, 0.000000, 0.010300) 68 O ( 0.000000, 0.000000, -0.011002) 69 O ( 0.000000, 0.000000, -0.040088) 70 O ( 0.000000, 0.000000, 0.020604) 71 Ni ( 0.000000, 0.000000, 0.505636) 72 Ni ( 0.000000, 0.000000, 0.479309) 73 Ni ( 0.000000, 0.000000, 1.026843) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.023075 Potential: -540.203322 External: +0.000000 XC: -386.494663 Entropy (-ST): -1.614263 Local: +24.480352 -------------------------- Free energy: -519.808821 Extrapolated: -519.001690 Dipole-layer corrected work functions: 5.651434, 6.820290 eV Spin contamination: 2.819344 electrons Fermi level: -6.23586 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.38369 0.27144 -6.24757 0.17641 0 341 -6.33574 0.24360 -6.18145 0.12241 0 342 -6.28803 0.20918 -6.17884 0.12040 0 343 -6.23579 0.16661 -6.15437 0.10228 1 340 -6.39002 0.27457 -6.23738 0.16794 1 341 -6.35797 0.25742 -6.17564 0.11795 1 342 -6.29004 0.21074 -6.13375 0.08827 1 343 -6.25554 0.18301 -6.11122 0.07444 No gap Forces in eV/Ang: 0 O -0.00016 0.02810 -0.36862 1 O 0.00006 -0.00316 0.40628 2 O -0.47752 -0.00392 -0.67155 3 O 0.47761 -0.00395 -0.67158 4 O -0.00005 0.01146 0.01135 5 O -0.00220 0.04014 0.46743 6 O -0.02018 0.00395 -0.08513 7 O 0.01990 0.00414 -0.08626 8 O -0.00212 -0.00877 -0.00632 9 O -0.00020 -0.00176 -0.00217 10 O -0.00339 -0.00383 0.01407 11 O 0.00245 -0.00309 0.01128 12 O 0.00043 0.00590 -0.01423 13 O -0.00461 0.00226 0.01085 14 O -0.00026 -0.01508 -0.37169 15 O 0.00023 0.02178 0.37610 16 O -0.47666 0.00100 -0.67038 17 O 0.47675 0.00110 -0.67031 18 O 0.00010 0.00719 0.04744 19 O 0.00010 -0.10525 0.42240 20 O -0.05435 -0.01272 -0.04940 21 O 0.05415 -0.01330 -0.05086 22 O -0.00823 0.00089 0.00508 23 O -0.00206 0.00501 0.00881 24 O -0.00181 -0.00396 0.00649 25 O -0.00044 -0.00438 0.00603 26 O -0.00670 -0.02058 0.00376 27 O -0.00500 0.02272 0.02716 28 O -0.00406 0.02932 0.02185 29 O -0.00021 -0.01467 -0.34559 30 O 0.00020 -0.01431 0.40946 31 O -0.47375 0.00279 -0.67335 32 O 0.47383 0.00272 -0.67327 33 O -0.00011 -0.01542 0.01651 34 O -0.00127 0.05843 0.44628 35 O -0.00924 0.00068 -0.06979 36 O 0.00899 0.00114 -0.07088 37 O -0.00203 -0.00617 0.01823 38 O -0.00039 -0.00001 -0.01275 39 O -0.00313 0.00072 -0.00114 40 O 0.00065 0.00077 -0.00323 41 O -0.01446 0.01085 -0.00815 42 O 0.01134 0.00537 0.00124 43 O -0.01668 0.00078 0.00465 44 O 0.00002 0.00332 1.50824 45 O -0.00000 -0.00728 1.51304 46 O 0.00012 0.00424 1.51108 47 Ru 0.00000 0.00442 1.66642 48 Ru -0.00022 0.01242 -2.45627 49 Ru 0.00012 -0.01277 0.24673 50 Ru 0.00035 0.02081 -0.27165 51 Ru 0.00054 -0.00913 -0.00103 52 Ru -0.00086 -0.00588 0.01373 53 Ru -0.00116 0.04785 0.03526 54 Ru 0.00186 -0.01467 0.02210 55 Ru -0.00001 -0.00119 1.66454 56 Ru -0.00032 -0.00010 -2.43172 57 Ru -0.00069 -0.05005 0.34724 58 Ru 0.00091 -0.01879 -0.35030 59 Ru -0.00198 -0.00005 0.00463 60 Ru -0.00127 0.01576 -0.00031 61 Ru -0.00001 -0.00404 1.65906 62 Ru -0.00026 -0.01314 -2.44787 63 Ru -0.00059 0.05025 0.26168 64 Ru 0.00152 -0.00097 -0.34970 65 Ru -0.00028 0.00326 0.00196 66 Ru 0.00238 -0.00105 -0.00586 67 Ru -0.00200 -0.02497 0.06845 68 O 0.01443 -0.03065 -0.04163 69 O 0.00085 0.01219 -0.05587 70 O -0.00007 0.00174 0.01139 71 Ni -0.00341 -0.00242 0.00117 72 Ni -0.00383 0.03263 0.02761 73 Ni -0.00054 -0.00336 -0.02331 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO 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 3.197204 0.003218 20.154940 ( 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 -0.002888 0.008243 23.366459 ( 0.0000, 0.0000, 0.0000) 9 O 3.195404 0.000185 22.730538 ( 0.0000, 0.0000, 0.0000) 10 O 1.234175 1.545794 21.419338 ( 0.0000, 0.0000, 0.0000) 11 O 5.158993 1.545896 21.418932 ( 0.0000, 0.0000, 0.0000) 12 O -0.009369 0.094077 25.847529 ( 0.0000, 0.0000, 0.0000) 13 O 4.395757 1.540373 24.698110 ( 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 3.197218 3.097594 20.161771 ( 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 -0.004535 3.108232 23.371508 ( 0.0000, 0.0000, 0.0000) 23 O 3.196760 3.103359 22.558012 ( 0.0000, 0.0000, 0.0000) 24 O 1.241328 4.654199 21.396159 ( 0.0000, 0.0000, 0.0000) 25 O 5.152080 4.654312 21.394676 ( 0.0000, 0.0000, 0.0000) 26 O -0.009091 3.018891 25.849871 ( 0.0000, 0.0000, 0.0000) 27 O 4.400776 4.691414 24.673043 ( 0.0000, 0.0000, 0.0000) 28 O 1.987036 4.689531 24.672888 ( 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 3.197006 6.216867 20.160940 ( 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 -0.000358 6.221145 23.284158 ( 0.0000, 0.0000, 0.0000) 38 O 3.196515 6.205542 22.647791 ( 0.0000, 0.0000, 0.0000) 39 O 1.253581 7.783861 21.405508 ( 0.0000, 0.0000, 0.0000) 40 O 5.138521 7.783540 21.404607 ( 0.0000, 0.0000, 0.0000) 41 O -0.008621 6.236199 25.712047 ( 0.0000, 0.0000, 0.0000) 42 O 4.411954 7.728483 24.600745 ( 0.0000, 0.0000, 0.0000) 43 O 1.977331 7.727981 24.598889 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001475 -0.008527 21.449592 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196783 1.513496 21.444519 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193422 -0.011162 24.909810 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005169 1.561426 24.785262 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001115 3.108664 21.449261 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196704 4.683366 21.423676 ( 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 -0.001379 6.216815 21.441210 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195997 7.775417 21.458474 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194199 6.177544 25.000822 ( 0.0000, 0.0000, 0.0000) 68 O 3.187028 6.283351 26.667876 ( 0.0000, 0.0000, 0.0000) 69 O 3.196518 -0.105563 26.590533 ( 0.0000, 0.0000, 0.0000) 70 O 1.987615 1.539491 24.704573 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003437 7.737961 24.583343 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003821 4.733403 24.585698 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193021 3.130497 24.497501 ( 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 11:14:44 -4.36 +inf -519.005011 3 1 +2.6189 iter: 2 11:15:44 -4.01 -3.34 -519.303412 3 1 +2.4707 iter: 3 11:16:44 -3.86 -2.38 -518.991815 2 1 +2.5905 iter: 4 11:17:44 -4.64 -3.24 -518.998831 2 1 +2.6093 iter: 5 11:18:44 -4.87 -3.32 -518.999532 3 1 +2.6282 iter: 6 11:19:44 -5.28 -3.57 -519.000671 2 1 +2.6272 iter: 7 11:20:43 -5.53 -3.60 -519.000002 2 1 +2.6336 iter: 8 11:21:43 -5.70 -3.84 -518.999559 2 1 +2.6299 iter: 9 11:22:42 -5.75 -3.82 -519.001504 2 1 +2.6226 iter: 10 11:23:42 -6.08 -4.01 -519.001284 2 1 +2.6177 iter: 11 11:24:41 -6.19 -4.19 -519.001601 2 1 +2.6173 iter: 12 11:25:41 -6.34 -4.30 -519.001883 2 1 +2.6163 iter: 13 11:26:41 -6.49 -4.33 -519.002164 2 1 +2.6138 iter: 14 11:27:40 -6.42 -4.35 -519.002990 2 1 +2.6128 iter: 15 11:28:40 -7.05 -4.06 -519.002808 2 1 +2.6126 iter: 16 11:29:40 -7.34 -4.17 -519.002721 2 1 +2.6123 iter: 17 11:30:40 -7.43 -4.27 -519.002934 2 1 +2.6118 Converged after 17 iterations. Dipole moment: (-56.447381, -45.940145, -0.386004) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.615454) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003479) 1 O ( 0.000000, 0.000000, 0.026596) 2 O ( 0.000000, 0.000000, -0.008913) 3 O ( 0.000000, 0.000000, -0.008911) 4 O ( 0.000000, 0.000000, -0.020184) 5 O ( 0.000000, 0.000000, -0.006279) 6 O ( 0.000000, 0.000000, -0.000426) 7 O ( 0.000000, 0.000000, -0.000421) 8 O ( 0.000000, 0.000000, 0.027954) 9 O ( 0.000000, 0.000000, -0.001254) 10 O ( 0.000000, 0.000000, 0.002702) 11 O ( 0.000000, 0.000000, 0.002723) 12 O ( 0.000000, 0.000000, -0.194452) 13 O ( 0.000000, 0.000000, 0.020924) 14 O ( 0.000000, 0.000000, 0.003462) 15 O ( 0.000000, 0.000000, 0.024173) 16 O ( 0.000000, 0.000000, -0.007325) 17 O ( 0.000000, 0.000000, -0.007322) 18 O ( 0.000000, 0.000000, -0.008046) 19 O ( 0.000000, 0.000000, -0.006941) 20 O ( 0.000000, 0.000000, -0.000841) 21 O ( 0.000000, 0.000000, -0.000824) 22 O ( 0.000000, 0.000000, 0.030736) 23 O ( 0.000000, 0.000000, 0.045142) 24 O ( 0.000000, 0.000000, 0.000436) 25 O ( 0.000000, 0.000000, 0.000375) 26 O ( 0.000000, 0.000000, -0.166650) 27 O ( 0.000000, 0.000000, 0.028538) 28 O ( 0.000000, 0.000000, 0.028573) 29 O ( 0.000000, 0.000000, 0.002827) 30 O ( 0.000000, 0.000000, 0.025941) 31 O ( 0.000000, 0.000000, -0.008250) 32 O ( 0.000000, 0.000000, -0.008244) 33 O ( 0.000000, 0.000000, -0.009898) 34 O ( 0.000000, 0.000000, 0.002428) 35 O ( 0.000000, 0.000000, -0.000398) 36 O ( 0.000000, 0.000000, -0.000403) 37 O ( 0.000000, 0.000000, 0.035122) 38 O ( 0.000000, 0.000000, -0.007975) 39 O ( 0.000000, 0.000000, 0.000443) 40 O ( 0.000000, 0.000000, 0.000383) 41 O ( 0.000000, 0.000000, 0.121444) 42 O ( 0.000000, 0.000000, 0.004562) 43 O ( 0.000000, 0.000000, 0.004471) 44 O ( 0.000000, 0.000000, 0.142467) 45 O ( 0.000000, 0.000000, 0.140868) 46 O ( 0.000000, 0.000000, 0.137645) 47 Ru ( 0.000000, 0.000000, -0.145457) 48 Ru ( 0.000000, 0.000000, 0.582747) 49 Ru ( 0.000000, 0.000000, -0.061483) 50 Ru ( 0.000000, 0.000000, -0.001386) 51 Ru ( 0.000000, 0.000000, 0.108623) 52 Ru ( 0.000000, 0.000000, -0.201330) 53 Ru ( 0.000000, 0.000000, -0.013826) 54 Ru ( 0.000000, 0.000000, -0.875239) 55 Ru ( 0.000000, 0.000000, -0.118170) 56 Ru ( 0.000000, 0.000000, 0.561526) 57 Ru ( 0.000000, 0.000000, -0.066017) 58 Ru ( 0.000000, 0.000000, 0.014014) 59 Ru ( 0.000000, 0.000000, 0.125031) 60 Ru ( 0.000000, 0.000000, -0.077274) 61 Ru ( 0.000000, 0.000000, -0.097927) 62 Ru ( 0.000000, 0.000000, 0.570778) 63 Ru ( 0.000000, 0.000000, -0.076183) 64 Ru ( 0.000000, 0.000000, 0.028468) 65 Ru ( 0.000000, 0.000000, -0.108976) 66 Ru ( 0.000000, 0.000000, -0.030562) 67 Ru ( 0.000000, 0.000000, 0.010135) 68 O ( 0.000000, 0.000000, -0.011009) 69 O ( 0.000000, 0.000000, -0.041304) 70 O ( 0.000000, 0.000000, 0.020990) 71 Ni ( 0.000000, 0.000000, 0.508045) 72 Ni ( 0.000000, 0.000000, 0.483546) 73 Ni ( 0.000000, 0.000000, 1.030997) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.393194 Potential: -540.506842 External: +0.000000 XC: -386.561407 Entropy (-ST): -1.612575 Local: +24.478409 -------------------------- Free energy: -519.809221 Extrapolated: -519.002934 Dipole-layer corrected work functions: 5.648109, 6.819213 eV Spin contamination: 2.849918 electrons Fermi level: -6.23366 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.38165 0.27152 -6.24476 0.17590 0 341 -6.33370 0.24371 -6.18007 0.12304 0 342 -6.28663 0.20981 -6.17605 0.11994 0 343 -6.23336 0.16642 -6.15165 0.10192 1 340 -6.38847 0.27488 -6.23600 0.16862 1 341 -6.35537 0.25718 -6.17309 0.11768 1 342 -6.28779 0.21071 -6.13171 0.08837 1 343 -6.25439 0.18388 -6.10930 0.07460 No gap Forces in eV/Ang: 0 O -0.00014 0.02785 -0.36336 1 O 0.00007 -0.00289 0.40419 2 O -0.47530 -0.00389 -0.66933 3 O 0.47538 -0.00392 -0.66936 4 O -0.00013 -0.00018 0.00424 5 O -0.00209 0.03991 0.47215 6 O -0.02002 0.00559 -0.08029 7 O 0.01976 0.00581 -0.08131 8 O -0.00116 -0.00641 -0.00731 9 O -0.00032 -0.00176 0.01018 10 O -0.00401 -0.00712 0.01680 11 O 0.00281 -0.00667 0.01380 12 O -0.00166 -0.00891 -0.01086 13 O -0.00447 0.02350 0.00200 14 O -0.00028 -0.01496 -0.36652 15 O 0.00022 0.02189 0.37120 16 O -0.47449 0.00093 -0.66816 17 O 0.47458 0.00103 -0.66809 18 O -0.00072 0.00281 0.00586 19 O 0.00033 -0.10569 0.42580 20 O -0.05410 -0.01445 -0.04523 21 O 0.05388 -0.01506 -0.04653 22 O -0.00455 0.00571 0.01031 23 O -0.00220 0.00108 0.00308 24 O -0.00565 -0.00012 0.01385 25 O 0.00315 -0.00086 0.01463 26 O -0.00861 -0.00334 -0.00526 27 O -0.00358 -0.01553 0.00678 28 O -0.00334 -0.00422 0.00045 29 O -0.00021 -0.01457 -0.34021 30 O 0.00021 -0.01490 0.40726 31 O -0.47172 0.00285 -0.67112 32 O 0.47180 0.00278 -0.67103 33 O -0.00023 0.00376 0.01059 34 O -0.00109 0.05908 0.45128 35 O -0.01038 0.00062 -0.06300 36 O 0.01010 0.00108 -0.06403 37 O -0.00174 -0.00039 0.01101 38 O -0.00039 0.00754 0.01132 39 O 0.00415 0.00036 -0.00405 40 O -0.00425 0.00032 -0.00597 41 O -0.01134 0.01818 0.00032 42 O -0.01189 0.00429 -0.00095 43 O 0.00692 0.00280 0.00260 44 O 0.00002 0.00387 1.53625 45 O 0.00000 -0.00732 1.54198 46 O 0.00011 0.00375 1.53986 47 Ru 0.00001 0.00431 1.66378 48 Ru -0.00021 0.01199 -2.44658 49 Ru 0.00005 -0.01231 0.26414 50 Ru 0.00033 0.02105 -0.26151 51 Ru 0.00025 -0.00717 0.00357 52 Ru -0.00088 -0.00606 0.01604 53 Ru -0.00159 0.00861 0.00906 54 Ru 0.00022 -0.00509 0.02902 55 Ru -0.00001 -0.00109 1.66177 56 Ru -0.00030 0.00036 -2.42162 57 Ru -0.00079 -0.05148 0.38453 58 Ru 0.00095 -0.01953 -0.34089 59 Ru -0.00168 0.00242 0.01641 60 Ru -0.00134 0.01043 0.00934 61 Ru -0.00000 -0.00405 1.65652 62 Ru -0.00026 -0.01311 -2.43796 63 Ru -0.00071 0.05148 0.27729 64 Ru 0.00158 -0.00041 -0.33963 65 Ru -0.00049 0.00082 0.01556 66 Ru 0.00068 -0.00144 0.00256 67 Ru -0.00267 0.01732 0.03198 68 O 0.00903 -0.03058 -0.00210 69 O 0.00115 0.00199 -0.02464 70 O 0.00381 0.02607 -0.00189 71 Ni -0.00342 -0.00479 0.00552 72 Ni -0.00438 0.02205 0.02503 73 Ni -0.00167 0.00454 -0.01389 Writing to Ni-ACD4-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 10.966 10.965 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 342.287 342.287 0.8% | Hamiltonian: 14.539 0.010 0.0% | Atomic: 0.012 0.011 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.013 0.013 0.0% | Communicate: 7.024 7.024 0.0% | Hartree integrate/restrict: 0.163 0.163 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.650 1.291 0.0% | Communicate bwd 0: 0.443 0.443 0.0% | Communicate bwd 1: 0.481 0.481 0.0% | Communicate fwd 0: 0.406 0.406 0.0% | Communicate fwd 1: 0.508 0.508 0.0% | fft: 0.225 0.225 0.0% | fft2: 0.296 0.296 0.0% | XC 3D grid: 3.652 3.652 0.0% | vbar: 0.015 0.015 0.0% | LCAO initialization: 52.923 4.115 0.0% | LCAO eigensolver: 24.245 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.324 7.324 0.0% | Orbital Layouts: 16.820 16.820 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.081 0.081 0.0% | LCAO to grid: 21.079 21.079 0.0% | Set positions (LCAO WFS): 3.483 2.759 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: 0.380 0.380 0.0% | mktci: 0.339 0.339 0.0% | Redistribute: 0.030 0.030 0.0% | SCF-cycle: 43836.449 260.306 0.6% | Davidson: 42877.424 7495.731 16.5% |------| Apply hamiltonian: 1038.428 1038.428 2.3% || Subspace diag: 6192.377 0.464 0.0% | calc_h_matrix: 2515.969 1640.744 3.6% || Apply hamiltonian: 875.225 875.225 1.9% || diagonalize: 386.069 386.069 0.9% | rotate_psi: 3289.875 3289.875 7.3% |--| calc. matrices: 17468.275 12067.268 26.6% |----------| Apply hamiltonian: 5401.007 5401.007 11.9% |----| diagonalize: 4096.476 4096.476 9.0% |---| rotate_psi: 6586.138 6586.138 14.5% |-----| Density: 99.049 0.024 0.0% | Atomic density matrices: 14.749 14.749 0.0% | Mix: 5.472 5.472 0.0% | Multipole moments: 1.252 1.252 0.0% | Pseudo density: 77.552 77.533 0.2% | Symmetrize density: 0.019 0.019 0.0% | Hamiltonian: 462.444 0.319 0.0% | Atomic: 0.417 0.410 0.0% | XC Correction: 0.006 0.006 0.0% | Calculate atomic Hamiltonians: 0.411 0.411 0.0% | Communicate: 217.823 217.823 0.5% | Hartree integrate/restrict: 5.423 5.423 0.0% | Poisson: 119.042 42.493 0.1% | Communicate bwd 0: 14.406 14.406 0.0% | Communicate bwd 1: 15.774 15.774 0.0% | Communicate fwd 0: 13.277 13.277 0.0% | Communicate fwd 1: 16.432 16.432 0.0% | fft: 7.186 7.186 0.0% | fft2: 9.474 9.474 0.0% | XC 3D grid: 118.522 118.522 0.3% | vbar: 0.487 0.487 0.0% | Orthonormalize: 137.226 0.029 0.0% | calc_s_matrix: 24.206 24.206 0.1% | inverse-cholesky: 62.059 62.059 0.1% | projections: 0.004 0.004 0.0% | rotate_psi_s: 50.927 50.927 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1118.203 1118.203 2.5% || ------------------------------------------------------------------- Total: 45375.397 100.0% Memory usage: 498.23 MiB Date: Tue Jun 14 11:30:58 2022