___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node433.cluster Date: Mon Jun 13 23:13:41 2022 Arch: x86_64 Pid: 9255 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2812540.840561 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 79.74 MiB Calculator: 231.49 MiB Density: 6.60 MiB Arrays: 2.10 MiB Localized functions: 3.92 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 223.06 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 MiB Projections: 0.51 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 1327 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set O Ni 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 4.409553 7.732599 24.577660 ( 0.0000, 0.0000, 0.0000) 42 O 1.978765 7.735330 24.574879 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000846 -0.004224 21.439639 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196988 1.551550 21.458774 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194183 -0.040978 24.854392 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003532 1.552595 24.740909 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000920 3.109080 21.438455 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196243 4.655461 21.446016 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001265 6.215803 21.447105 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196644 7.777537 21.447206 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193269 6.213446 24.933443 ( 0.0000, 0.0000, 0.0000) 67 O 3.181168 6.200927 26.608253 ( 0.0000, 0.0000, 0.0000) 68 O 3.199164 -0.043483 26.545231 ( 0.0000, 0.0000, 0.0000) 69 O 1.982337 1.552067 24.662754 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003656 7.731216 24.575308 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003848 4.697269 24.573657 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193349 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 23:15:45 +0.44 +inf -653.826091 3 1 +0.1582 iter: 2 23:16:50 -0.10 -1.10 -787.462620 35 1 +0.0936 iter: 3 23:17:54 -0.10 -1.03 -787.650068 3 1 +4.2871 iter: 4 23:18:58 -0.89 -0.89 -581.681000 35 1 +1.7345 iter: 5 23:20:03 -0.51 -1.18 -636.272648 37 1 +1.2446 iter: 6 23:21:07 -0.77 -1.14 -523.677625 37 1 +5.6110 iter: 7 23:22:11 -0.97 -1.40 -525.173558 38 1 +2.6241 iter: 8 23:23:15 -1.62 -1.38 -514.792541 38 1 +4.1900 iter: 9 23:24:20 -1.78 -1.50 -519.492668 4 1 +2.7583 iter: 10 23:25:24 -2.34 -1.44 -514.795027 3 1 +2.8271 iter: 11 23:26:28 -2.09 -1.54 -522.446850 3 1 +7.4370 iter: 12 23:27:32 -1.58 -1.45 -524.484061 4 1 +1.4800 iter: 13 23:28:37 -1.91 -1.44 -520.018290 3 1 +1.3464 iter: 14 23:29:41 -1.95 -1.58 -521.212305 37 1 +1.1110 iter: 15 23:30:45 -2.15 -1.64 -523.506865 4 1 +0.8176 iter: 16 23:31:49 -2.12 -1.64 -515.331689 3 1 +1.8351 iter: 17 23:32:53 -1.73 -1.81 -542.083923 3 1 +6.9329 iter: 18 23:33:58 -1.68 -1.39 -513.979860 3 1 +2.0130 iter: 19 23:35:02 -2.04 -1.90 -513.309860 4 1 +2.3585 iter: 20 23:36:06 -1.95 -1.95 -517.611390 3 1 +2.0020 iter: 21 23:37:11 -2.58 -1.69 -513.499384 3 1 +2.5071 iter: 22 23:38:15 -2.60 -2.05 -515.986621 3 1 +2.0205 iter: 23 23:39:19 -2.13 -1.80 -522.799673 3 1 +5.6402 iter: 24 23:40:23 -1.85 -1.69 -514.622102 4 1 +1.6861 iter: 25 23:41:28 -2.49 -1.98 -515.097181 3 1 +1.7083 iter: 26 23:42:32 -3.00 -1.96 -513.858036 2 1 +1.9836 iter: 27 23:43:37 -3.14 -2.16 -512.909264 3 1 +2.3791 iter: 28 23:44:41 -3.44 -2.28 -512.924676 3 1 +2.3996 iter: 29 23:45:45 -2.71 -2.29 -517.173404 3 1 +3.6821 iter: 30 23:46:49 -2.59 -1.85 -513.205368 3 1 +2.5469 iter: 31 23:47:53 -3.27 -2.16 -513.226533 3 1 +2.5901 iter: 32 23:48:58 -3.18 -2.17 -512.675232 3 1 +2.8303 iter: 33 23:50:02 -3.71 -2.36 -512.696521 3 1 +2.7737 iter: 34 23:51:06 -3.79 -2.34 -512.637931 3 1 +2.8475 iter: 35 23:52:10 -3.44 -2.37 -513.102076 3 1 +3.0970 iter: 36 23:53:15 -3.55 -2.21 -512.625734 3 1 +3.0382 iter: 37 23:54:19 -3.39 -2.42 -512.838307 3 1 +3.0109 iter: 38 23:55:23 -3.42 -2.30 -512.650074 3 1 +3.0866 iter: 39 23:56:27 -3.58 -2.58 -512.658497 3 1 +3.2144 iter: 40 23:57:32 -3.84 -2.73 -512.658196 3 1 +3.2280 iter: 41 23:58:36 -4.23 -2.77 -512.697062 3 1 +3.2379 iter: 42 23:59:40 -4.54 -2.65 -512.671970 3 1 +3.2366 iter: 43 00:00:45 -4.20 -2.89 -512.716031 3 1 +3.2803 iter: 44 00:01:49 -4.17 -2.92 -512.716092 3 1 +3.2258 iter: 45 00:02:53 -4.51 -2.74 -512.705043 3 1 +3.2109 iter: 46 00:03:57 -4.57 -2.91 -512.697835 3 1 +3.2332 iter: 47 00:05:02 -4.84 -3.36 -512.702783 3 1 +3.2528 iter: 48 00:06:06 -4.86 -3.30 -512.705954 3 1 +3.2387 iter: 49 00:07:10 -4.95 -3.51 -512.707030 2 1 +3.2446 iter: 50 00:08:14 -5.29 -3.40 -512.715439 3 1 +3.2580 iter: 51 00:09:19 -5.49 -3.39 -512.717776 2 1 +3.2756 iter: 52 00:10:23 -5.44 -3.35 -512.713246 2 1 +3.2891 iter: 53 00:11:27 -5.64 -3.73 -512.719222 3 1 +3.3156 iter: 54 00:12:32 -5.85 -3.52 -512.721529 3 1 +3.3192 iter: 55 00:13:36 -5.65 -3.38 -512.726877 2 1 +3.3500 iter: 56 00:14:40 -5.45 -3.35 -512.722776 3 1 +3.3674 iter: 57 00:15:44 -5.68 -3.69 -512.724638 2 1 +3.3858 iter: 58 00:16:49 -6.01 -3.66 -512.726357 2 1 +3.3986 iter: 59 00:17:53 -5.96 -3.58 -512.726685 2 1 +3.4179 iter: 60 00:18:57 -6.18 -3.69 -512.726612 2 1 +3.4267 iter: 61 00:20:02 -6.20 -3.71 -512.726603 2 1 +3.4411 iter: 62 00:21:06 -5.92 -3.80 -512.729937 2 1 +3.4828 iter: 63 00:22:10 -5.83 -3.69 -512.729950 2 1 +3.5157 iter: 64 00:23:15 -5.77 -3.85 -512.727973 2 1 +3.5422 iter: 65 00:24:19 -5.85 -3.77 -512.727766 2 1 +3.5458 iter: 66 00:25:23 -5.95 -3.98 -512.728692 2 1 +3.5559 iter: 67 00:26:28 -6.48 -4.35 -512.728378 2 1 +3.5583 iter: 68 00:27:32 -6.84 -4.31 -512.728546 2 1 +3.5661 iter: 69 00:28:36 -6.89 -4.22 -512.729066 2 1 +3.5772 iter: 70 00:29:40 -6.61 -4.39 -512.730445 2 1 +3.6037 iter: 71 00:30:45 -6.36 -4.47 -512.731456 2 1 +3.6290 iter: 72 00:31:49 -6.08 -4.41 -512.732322 2 1 +3.6661 iter: 73 00:32:53 -5.85 -4.19 -512.735164 2 1 +3.7149 iter: 74 00:33:57 -5.77 -4.38 -512.737169 2 1 +3.7490 iter: 75 00:35:02 -5.85 -4.21 -512.737856 2 1 +3.7791 iter: 76 00:36:06 -6.07 -4.40 -512.737914 2 1 +3.7848 iter: 77 00:37:10 -6.18 -4.27 -512.738998 2 1 +3.8034 iter: 78 00:38:14 -6.04 -4.22 -512.741984 2 1 +3.8510 iter: 79 00:39:19 -6.04 -4.14 -512.741901 2 1 +3.8596 iter: 80 00:40:23 -6.26 -4.17 -512.741694 2 1 +3.8612 iter: 81 00:41:27 -5.92 -4.19 -512.736469 2 1 +3.8218 iter: 82 00:42:32 -5.76 -3.72 -512.742079 2 1 +3.8743 iter: 83 00:43:36 -5.92 -4.35 -512.743571 2 1 +3.9044 iter: 84 00:44:40 -5.99 -4.30 -512.742070 2 1 +3.8737 iter: 85 00:45:44 -6.66 -4.06 -512.742677 2 1 +3.8700 iter: 86 00:46:49 -7.04 -3.98 -512.742619 2 1 +3.8700 iter: 87 00:47:53 -7.19 -3.98 -512.741815 2 1 +3.8661 iter: 88 00:48:57 -5.47 -4.11 -512.747746 2 1 +3.9744 iter: 89 00:50:02 -5.45 -4.22 -512.752169 2 1 +4.0630 iter: 90 00:51:06 -5.36 -4.25 -512.749769 2 1 +4.0400 iter: 91 00:52:10 -5.77 -4.15 -512.752702 2 1 +4.0758 iter: 92 00:53:15 -5.55 -4.17 -512.756492 2 1 +4.1478 iter: 93 00:54:19 -5.56 -3.96 -512.757479 2 1 +4.1579 iter: 94 00:55:23 -5.09 -4.15 -512.767655 2 1 +4.2877 iter: 95 00:56:27 -4.89 -4.14 -512.773294 2 1 +4.3794 iter: 96 00:57:31 -5.11 -3.89 -512.770168 2 1 +4.3528 iter: 97 00:58:36 -5.16 -3.80 -512.762046 2 1 +4.2556 iter: 98 00:59:40 -5.38 -3.97 -512.759852 2 1 +4.2118 iter: 99 01:00:44 -5.38 -4.03 -512.767570 2 1 +4.2881 iter: 100 01:01:49 -5.76 -4.09 -512.768747 2 1 +4.3026 iter: 101 01:02:53 -6.13 -4.11 -512.767382 2 1 +4.2882 iter: 102 01:03:57 -5.76 -4.08 -512.762363 2 1 +4.2329 iter: 103 01:05:01 -5.29 -4.03 -512.777724 2 1 +4.3052 iter: 104 01:06:06 -4.99 -3.36 -512.778981 2 1 +4.4275 iter: 105 01:07:10 -5.13 -4.05 -512.780971 2 1 +4.4504 iter: 106 01:08:14 -5.24 -3.94 -512.782812 2 1 +4.4872 iter: 107 01:09:19 -5.51 -3.82 -512.785011 2 1 +4.5105 iter: 108 01:10:23 -5.85 -3.86 -512.785221 2 1 +4.5087 iter: 109 01:11:27 -5.91 -3.91 -512.788064 2 1 +4.5413 iter: 110 01:12:31 -4.56 -3.88 -512.758672 2 1 +4.2910 iter: 111 01:13:36 -4.82 -3.50 -512.773652 2 1 +4.3760 iter: 112 01:14:40 -4.63 -3.58 -512.754069 2 1 +4.2072 iter: 113 01:15:44 -4.23 -3.80 -512.782060 2 1 +4.4997 iter: 114 01:16:49 -4.05 -3.70 -512.803504 3 1 +4.7481 iter: 115 01:17:53 -4.14 -3.30 -512.808140 3 1 +4.8565 iter: 116 01:18:57 -4.12 -3.72 -512.791210 3 1 +4.6181 iter: 117 01:20:02 -4.81 -3.67 -512.793014 3 1 +4.5990 iter: 118 01:21:06 -5.37 -3.73 -512.795579 2 1 +4.6217 iter: 119 01:22:10 -4.23 -3.82 -512.807710 3 1 +4.9111 iter: 120 01:23:15 -4.24 -3.61 -512.818391 2 1 +5.0275 iter: 121 01:24:19 -4.33 -3.31 -512.818248 3 1 +4.8861 iter: 122 01:25:23 -4.39 -3.41 -512.818381 3 1 +5.0376 iter: 123 01:26:27 -4.70 -3.38 -512.824201 3 1 +4.9664 iter: 124 01:27:32 -5.14 -3.40 -512.822079 3 1 +5.0290 iter: 125 01:28:36 -4.33 -3.42 -512.809492 3 1 +4.8250 iter: 126 01:29:40 -4.64 -3.20 -512.815903 2 1 +4.8287 iter: 127 01:30:45 -4.47 -3.66 -512.801311 3 1 +4.6675 iter: 128 01:31:49 -4.76 -3.63 -512.806766 3 1 +4.6917 iter: 129 01:32:53 -5.10 -3.90 -512.808900 2 1 +4.7302 iter: 130 01:33:57 -5.25 -3.79 -512.811294 2 1 +4.7531 iter: 131 01:35:01 -5.72 -3.76 -512.811084 2 1 +4.7366 iter: 132 01:36:06 -6.49 -3.80 -512.811184 2 1 +4.7392 iter: 133 01:37:10 -6.36 -3.75 -512.811454 2 1 +4.7316 iter: 134 01:38:14 -5.59 -3.84 -512.814032 2 1 +4.7609 iter: 135 01:39:19 -5.38 -3.90 -512.814848 2 1 +4.7910 iter: 136 01:40:23 -5.23 -3.79 -512.816303 2 1 +4.8113 iter: 137 01:41:27 -5.61 -3.67 -512.817856 2 1 +4.7878 iter: 138 01:42:31 -5.69 -3.95 -512.818672 2 1 +4.7976 iter: 139 01:43:36 -5.59 -3.79 -512.819973 2 1 +4.7638 iter: 140 01:44:40 -5.81 -3.94 -512.820665 3 1 +4.7442 iter: 141 01:45:44 -5.86 -3.85 -512.821591 2 1 +4.7198 iter: 142 01:46:49 -6.12 -4.22 -512.821577 2 1 +4.6991 iter: 143 01:47:53 -6.16 -4.28 -512.821377 2 1 +4.6703 iter: 144 01:48:57 -5.92 -4.14 -512.822469 2 1 +4.6151 iter: 145 01:50:01 -6.20 -4.25 -512.822310 2 1 +4.6034 iter: 146 01:51:06 -6.09 -4.32 -512.822718 2 1 +4.5657 iter: 147 01:52:10 -6.26 -4.16 -512.822557 2 1 +4.5564 iter: 148 01:53:14 -6.46 -4.36 -512.822394 2 1 +4.5551 iter: 149 01:54:19 -6.69 -4.52 -512.822835 2 1 +4.5452 iter: 150 01:55:23 -6.80 -4.49 -512.822932 2 1 +4.5377 iter: 151 01:56:27 -6.83 -4.52 -512.823307 2 1 +4.5222 iter: 152 01:57:32 -6.00 -4.55 -512.824801 2 1 +4.4602 iter: 153 01:58:36 -5.65 -4.29 -512.825540 2 1 +4.4100 iter: 154 01:59:40 -5.67 -4.57 -512.826125 2 1 +4.3740 iter: 155 02:00:44 -5.78 -4.58 -512.826619 2 1 +4.3474 iter: 156 02:01:49 -6.16 -4.49 -512.826394 2 1 +4.3546 iter: 157 02:02:53 -6.47 -4.44 -512.826182 2 1 +4.3696 iter: 158 02:03:57 -7.36 -4.51 -512.826275 2 1 +4.3699 iter: 159 02:05:01 -7.08 -4.53 -512.826639 2 1 +4.3552 iter: 160 02:06:06 -6.39 -4.52 -512.827466 2 1 +4.3235 iter: 161 02:07:10 -6.16 -4.54 -512.827956 2 1 +4.2962 iter: 162 02:08:14 -6.47 -4.55 -512.827860 2 1 +4.2923 iter: 163 02:09:19 -6.46 -4.50 -512.827873 2 1 +4.2792 iter: 164 02:10:23 -6.62 -4.26 -512.828324 2 1 +4.2732 iter: 165 02:11:27 -6.50 -4.50 -512.827621 2 1 +4.2959 iter: 166 02:12:31 -6.34 -4.43 -512.828519 2 1 +4.2661 iter: 167 02:13:36 -5.80 -4.48 -512.829903 2 1 +4.2148 iter: 168 02:14:40 -5.71 -4.55 -512.830414 2 1 +4.1791 iter: 169 02:15:44 -5.97 -4.52 -512.829456 2 1 +4.2085 iter: 170 02:16:49 -6.30 -4.28 -512.830094 2 1 +4.1850 iter: 171 02:17:53 -6.30 -4.25 -512.829666 2 1 +4.2063 iter: 172 02:18:57 -5.93 -4.39 -512.830900 2 1 +4.1568 iter: 173 02:20:01 -5.88 -4.49 -512.831325 2 1 +4.1339 iter: 174 02:21:06 -5.84 -4.46 -512.832432 2 1 +4.0993 iter: 175 02:22:10 -6.01 -4.40 -512.832440 2 1 +4.1128 iter: 176 02:23:14 -6.53 -4.49 -512.832171 2 1 +4.1203 iter: 177 02:24:19 -7.21 -4.47 -512.832278 2 1 +4.1137 iter: 178 02:25:23 -5.56 -4.50 -512.834576 2 1 +4.0358 iter: 179 02:26:27 -5.90 -4.17 -512.834050 2 1 +4.0372 iter: 180 02:27:31 -5.41 -4.53 -512.831349 2 1 +4.1144 iter: 181 02:28:36 -5.87 -4.31 -512.831887 2 1 +4.1192 iter: 182 02:29:40 -6.12 -4.43 -512.832028 2 1 +4.1344 iter: 183 02:30:44 -6.14 -4.46 -512.833485 2 1 +4.1136 iter: 184 02:31:49 -6.07 -4.54 -512.833929 2 1 +4.0937 iter: 185 02:32:53 -6.44 -4.59 -512.834292 2 1 +4.0920 iter: 186 02:33:57 -6.42 -4.66 -512.834428 2 1 +4.0758 iter: 187 02:35:01 -6.62 -4.60 -512.834525 2 1 +4.0703 iter: 188 02:36:06 -6.65 -4.59 -512.833918 2 1 +4.0818 iter: 189 02:37:10 -6.29 -4.52 -512.835022 2 1 +4.0666 iter: 190 02:38:14 -6.57 -4.63 -512.835362 2 1 +4.0801 iter: 191 02:39:19 -6.30 -4.66 -512.837652 2 1 +4.0705 iter: 192 02:40:23 -6.17 -3.88 -512.836692 2 1 +4.0550 iter: 193 02:41:27 -6.46 -4.85 -512.836997 2 1 +4.0542 iter: 194 02:42:31 -6.40 -4.80 -512.835812 2 1 +4.0558 iter: 195 02:43:35 -7.03 -4.36 -512.835754 2 1 +4.0574 iter: 196 02:44:40 -7.04 -4.38 -512.836383 2 1 +4.0496 iter: 197 02:45:44 -7.20 -4.69 -512.836455 2 1 +4.0448 iter: 198 02:46:49 -6.84 -4.69 -512.837282 2 1 +4.0531 iter: 199 02:47:53 -7.17 -4.70 -512.837369 2 1 +4.0580 iter: 200 02:48:57 -7.02 -4.69 -512.837571 2 1 +4.0596 iter: 201 02:50:01 -6.90 -4.75 -512.837839 2 1 +4.0504 iter: 202 02:51:05 -6.63 -4.74 -512.837325 2 1 +4.0626 iter: 203 02:52:10 -7.08 -4.73 -512.837295 2 1 +4.0629 iter: 204 02:53:14 -7.33 -4.61 -512.836998 2 1 +4.0620 iter: 205 02:54:18 -7.06 -4.36 -512.838057 2 1 +4.0539 iter: 206 02:55:22 -6.42 -4.12 -512.838135 2 1 +4.0384 iter: 207 02:56:27 -6.41 -4.82 -512.838291 2 1 +4.0302 iter: 208 02:57:31 -6.36 -4.58 -512.838620 2 1 +4.0201 iter: 209 02:58:35 -6.33 -4.60 -512.839184 2 1 +4.0059 iter: 210 02:59:40 -6.34 -4.88 -512.839468 2 1 +4.0002 iter: 211 03:00:44 -6.36 -4.85 -512.839905 2 1 +3.9871 iter: 212 03:01:49 -6.61 -4.81 -512.839930 2 1 +3.9913 iter: 213 03:02:53 -6.36 -4.74 -512.840606 2 1 +3.9801 iter: 214 03:03:57 -6.51 -4.79 -512.840734 2 1 +3.9779 iter: 215 03:05:02 -6.77 -4.90 -512.840779 2 1 +3.9787 iter: 216 03:06:06 -7.05 -5.11 -512.840986 2 1 +3.9795 iter: 217 03:07:10 -7.33 -4.97 -512.841000 2 1 +3.9854 iter: 218 03:08:14 -7.54 -5.02 -512.840962 2 1 +3.9901 Converged after 218 iterations. Dipole moment: (-54.245675, -49.336672, -0.227924) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.980177) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004397) 1 O ( 0.000000, 0.000000, 0.025551) 2 O ( 0.000000, 0.000000, -0.009121) 3 O ( 0.000000, 0.000000, -0.009120) 4 O ( 0.000000, 0.000000, -0.006751) 5 O ( 0.000000, 0.000000, -0.004519) 6 O ( 0.000000, 0.000000, -0.000928) 7 O ( 0.000000, 0.000000, -0.000921) 8 O ( 0.000000, 0.000000, 0.115878) 9 O ( 0.000000, 0.000000, 0.014270) 10 O ( 0.000000, 0.000000, -0.001246) 11 O ( 0.000000, 0.000000, -0.001260) 12 O ( 0.000000, 0.000000, -0.148390) 13 O ( 0.000000, 0.000000, 0.012219) 14 O ( 0.000000, 0.000000, 0.003708) 15 O ( 0.000000, 0.000000, 0.024339) 16 O ( 0.000000, 0.000000, -0.008011) 17 O ( 0.000000, 0.000000, -0.008011) 18 O ( 0.000000, 0.000000, -0.004709) 19 O ( 0.000000, 0.000000, -0.005508) 20 O ( 0.000000, 0.000000, -0.001811) 21 O ( 0.000000, 0.000000, -0.001815) 22 O ( 0.000000, 0.000000, 0.118434) 23 O ( 0.000000, 0.000000, 0.105034) 24 O ( 0.000000, 0.000000, -0.003256) 25 O ( 0.000000, 0.000000, -0.003299) 26 O ( 0.000000, 0.000000, -0.144817) 27 O ( 0.000000, 0.000000, 0.026483) 28 O ( 0.000000, 0.000000, 0.026277) 29 O ( 0.000000, 0.000000, 0.002112) 30 O ( 0.000000, 0.000000, 0.025092) 31 O ( 0.000000, 0.000000, -0.008095) 32 O ( 0.000000, 0.000000, -0.008096) 33 O ( 0.000000, 0.000000, -0.002113) 34 O ( 0.000000, 0.000000, -0.004445) 35 O ( 0.000000, 0.000000, -0.001170) 36 O ( 0.000000, 0.000000, -0.001173) 37 O ( 0.000000, 0.000000, 0.009109) 38 O ( 0.000000, 0.000000, 0.007135) 39 O ( 0.000000, 0.000000, -0.002533) 40 O ( 0.000000, 0.000000, -0.002530) 41 O ( 0.000000, 0.000000, 0.014531) 42 O ( 0.000000, 0.000000, 0.014361) 43 O ( 0.000000, 0.000000, 0.137560) 44 O ( 0.000000, 0.000000, 0.136496) 45 O ( 0.000000, 0.000000, 0.130572) 46 Ru ( 0.000000, 0.000000, -0.127354) 47 Ru ( 0.000000, 0.000000, 0.578765) 48 Ru ( 0.000000, 0.000000, -0.090315) 49 Ru ( 0.000000, 0.000000, 0.003518) 50 Ru ( 0.000000, 0.000000, 0.042734) 51 Ru ( 0.000000, 0.000000, 0.125683) 52 Ru ( 0.000000, 0.000000, -0.007398) 53 Ru ( 0.000000, 0.000000, -0.850888) 54 Ru ( 0.000000, 0.000000, -0.132345) 55 Ru ( 0.000000, 0.000000, 0.546139) 56 Ru ( 0.000000, 0.000000, -0.086497) 57 Ru ( 0.000000, 0.000000, 0.034738) 58 Ru ( 0.000000, 0.000000, 0.002636) 59 Ru ( 0.000000, 0.000000, 0.085200) 60 Ru ( 0.000000, 0.000000, -0.111290) 61 Ru ( 0.000000, 0.000000, 0.544108) 62 Ru ( 0.000000, 0.000000, -0.099789) 63 Ru ( 0.000000, 0.000000, 0.033877) 64 Ru ( 0.000000, 0.000000, -0.150108) 65 Ru ( 0.000000, 0.000000, -0.005496) 66 Ru ( 0.000000, 0.000000, 0.018107) 67 O ( 0.000000, 0.000000, 0.008502) 68 O ( 0.000000, 0.000000, -0.030804) 69 O ( 0.000000, 0.000000, 0.012739) 70 Ni ( 0.000000, 0.000000, 0.963852) 71 Ni ( 0.000000, 0.000000, 0.794097) 72 Ni ( 0.000000, 0.000000, 1.081297) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +383.619267 Potential: -536.388974 External: +0.000000 XC: -383.056720 Entropy (-ST): -1.692184 Local: +23.831557 -------------------------- Free energy: -513.687054 Extrapolated: -512.840962 Dipole-layer corrected work functions: 5.652556, 6.344057 eV Spin contamination: 2.581995 electrons Fermi level: -5.99831 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.15986 0.27806 -5.98832 0.15835 0 338 -6.10871 0.25034 -5.90543 0.09439 0 339 -6.07214 0.22554 -5.90182 0.09197 0 340 -6.03250 0.19489 -5.89220 0.08570 1 337 -6.14824 0.27249 -5.95460 0.13081 1 338 -6.11122 0.25189 -5.90509 0.09416 1 339 -6.08245 0.23292 -5.87673 0.07622 1 340 -6.03115 0.19379 -5.85761 0.06557 No gap Forces in eV/Ang: 0 O -0.00007 0.02582 -0.35002 1 O 0.00002 -0.01553 0.38512 2 O -0.47990 -0.00236 -0.67193 3 O 0.47990 -0.00231 -0.67185 4 O -0.00139 0.12513 -0.11739 5 O -0.00096 0.11298 0.39182 6 O -0.01683 -0.00478 -0.07565 7 O 0.01651 -0.00521 -0.07695 8 O 0.00126 0.49937 -0.67603 9 O 0.00007 -0.01657 -0.08655 10 O -0.01213 -0.02709 -0.07126 11 O 0.01234 -0.02834 -0.07045 12 O -0.01363 -0.23626 -0.04208 13 O -0.03069 -0.16646 0.52268 14 O -0.00013 -0.01572 -0.35289 15 O 0.00041 0.02159 0.41561 16 O -0.47149 -0.00196 -0.67121 17 O 0.47153 -0.00196 -0.67118 18 O -0.00018 0.01144 0.11520 19 O -0.00108 -0.16364 0.35459 20 O -0.05249 -0.00132 -0.04537 21 O 0.05214 -0.00138 -0.04693 22 O 0.00541 -0.57134 -0.66734 23 O 0.00137 0.06410 -1.36617 24 O -0.05095 0.03455 -0.05995 25 O 0.04861 0.03523 -0.05926 26 O -0.01478 0.50062 0.07457 27 O 0.15774 0.43835 0.96337 28 O -0.15314 0.43809 0.96130 29 O 0.00001 -0.01377 -0.36941 30 O 0.00049 -0.00561 0.39960 31 O -0.46937 0.00450 -0.67157 32 O 0.46936 0.00444 -0.67154 33 O -0.00342 -0.11310 -0.16156 34 O -0.00206 0.01709 0.62728 35 O -0.03106 0.00226 -0.05459 36 O 0.03100 0.00273 -0.05559 37 O 0.00628 -0.06642 1.60520 38 O 0.00057 0.02326 -0.11371 39 O 0.01248 -0.01297 -0.02975 40 O -0.01512 -0.01290 -0.02809 41 O 0.49147 -0.23751 0.25981 42 O -0.48267 -0.23349 0.25694 43 O 0.00006 0.00929 1.49011 44 O 0.00005 -0.00661 1.50671 45 O 0.00009 -0.00289 1.50045 46 Ru 0.00002 -0.00133 1.66128 47 Ru -0.00018 -0.00828 -2.45635 48 Ru -0.00030 0.02562 0.39764 49 Ru 0.00069 0.00727 -0.33539 50 Ru -0.00125 0.00154 0.35965 51 Ru -0.00064 0.07253 0.70692 52 Ru 0.00186 1.35981 0.06177 53 Ru -0.00352 -0.18303 -0.23809 54 Ru 0.00001 0.00140 1.66565 55 Ru -0.00046 0.01715 -2.42602 56 Ru -0.00121 -0.04152 0.38829 57 Ru 0.00060 0.04907 -0.34263 58 Ru -0.00117 0.07609 0.45073 59 Ru -0.00035 -0.08580 0.70633 60 Ru 0.00001 0.00022 1.66375 61 Ru -0.00018 -0.00795 -2.41032 62 Ru -0.00132 0.00801 0.44926 63 Ru 0.00021 -0.04510 -0.33586 64 Ru -0.00209 -0.05742 -0.37055 65 Ru -0.00097 -0.04212 0.10718 66 Ru -0.00624 -1.42210 -0.58991 67 O 0.00265 0.17506 0.49027 68 O -0.00344 -0.16966 0.09013 69 O 0.04145 -0.15474 0.54237 70 Ni 0.00009 0.99478 -0.55709 71 Ni 0.00051 -0.78262 -0.56342 72 Ni 0.00577 -0.16159 -2.37164 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni 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 3.197325 0.004671 20.162590 ( 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 -0.001704 0.021810 23.348436 ( 0.0000, 0.0000, 0.0000) 9 O 3.196385 0.005107 22.720875 ( 0.0000, 0.0000, 0.0000) 10 O 1.243538 1.550528 21.415857 ( 0.0000, 0.0000, 0.0000) 11 O 5.150445 1.550744 21.415773 ( 0.0000, 0.0000, 0.0000) 12 O -0.006854 0.068810 25.810061 ( 0.0000, 0.0000, 0.0000) 13 O 4.406083 1.551138 24.667696 ( 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 3.196875 3.102747 20.167658 ( 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 -0.001669 3.079012 23.346359 ( 0.0000, 0.0000, 0.0000) 23 O 3.194627 3.100643 22.697889 ( 0.0000, 0.0000, 0.0000) 24 O 1.245053 4.651179 21.408376 ( 0.0000, 0.0000, 0.0000) 25 O 5.147574 4.650419 21.407675 ( 0.0000, 0.0000, 0.0000) 26 O -0.007496 3.042034 25.810192 ( 0.0000, 0.0000, 0.0000) 27 O 4.411571 4.701760 24.584844 ( 0.0000, 0.0000, 0.0000) 28 O 1.974871 4.700611 24.582322 ( 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 3.196905 6.215013 20.176246 ( 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 -0.003628 6.213978 23.322810 ( 0.0000, 0.0000, 0.0000) 38 O 3.195849 6.216719 22.631657 ( 0.0000, 0.0000, 0.0000) 39 O 1.246087 7.781408 21.410231 ( 0.0000, 0.0000, 0.0000) 40 O 5.146990 7.782003 21.409430 ( 0.0000, 0.0000, 0.0000) 41 O 4.416574 7.729206 24.581372 ( 0.0000, 0.0000, 0.0000) 42 O 1.971870 7.731994 24.578550 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000864 -0.004202 21.444777 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196978 1.552586 21.468873 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194209 -0.021553 24.855274 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003582 1.549980 24.737507 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000937 3.110167 21.444894 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196238 4.654235 21.456106 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001294 6.214982 21.441811 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196630 7.776936 21.448737 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193180 6.193131 24.925015 ( 0.0000, 0.0000, 0.0000) 67 O 3.181206 6.203428 26.615257 ( 0.0000, 0.0000, 0.0000) 68 O 3.199114 -0.045907 26.546519 ( 0.0000, 0.0000, 0.0000) 69 O 1.982929 1.549856 24.670502 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003655 7.745427 24.567350 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003840 4.686089 24.565608 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193431 3.140975 24.818648 ( 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 03:10:32 -1.74 +inf -513.324714 3 1 +3.6034 iter: 2 03:11:37 -2.23 -2.50 -522.400924 3 1 +3.0832 iter: 3 03:12:42 -2.47 -1.59 -513.084404 3 1 +3.7712 iter: 4 03:13:47 -2.82 -2.85 -513.602746 3 1 +3.4240 iter: 5 03:14:51 -3.39 -2.28 -513.302627 3 1 +3.4811 iter: 6 03:15:56 -3.60 -2.52 -513.141668 3 1 +3.7496 iter: 7 03:17:00 -3.94 -3.01 -513.154675 2 1 +3.8920 iter: 8 03:18:05 -4.10 -2.89 -513.140992 3 1 +3.8676 iter: 9 03:19:10 -4.51 -3.01 -513.143580 3 1 +3.8430 iter: 10 03:20:14 -4.80 -3.22 -513.135326 3 1 +3.8422 iter: 11 03:21:19 -4.72 -3.30 -513.137840 3 1 +3.8477 iter: 12 03:22:24 -4.59 -3.40 -513.149286 3 1 +3.7874 iter: 13 03:23:28 -4.98 -3.11 -513.141174 3 1 +3.8056 iter: 14 03:24:32 -5.34 -3.34 -513.138282 3 1 +3.7856 iter: 15 03:25:37 -5.29 -3.33 -513.135603 2 1 +3.8068 iter: 16 03:26:42 -5.35 -3.73 -513.136958 2 1 +3.8043 iter: 17 03:27:46 -5.68 -3.69 -513.134815 2 1 +3.8147 iter: 18 03:28:51 -6.02 -3.90 -513.136173 2 1 +3.8116 iter: 19 03:29:55 -5.94 -3.93 -513.136017 2 1 +3.8134 iter: 20 03:31:00 -6.17 -4.15 -513.136004 2 1 +3.8050 iter: 21 03:32:05 -6.35 -4.02 -513.135858 2 1 +3.8131 iter: 22 03:33:09 -6.45 -4.13 -513.136216 2 1 +3.8100 iter: 23 03:34:14 -6.41 -4.35 -513.135779 2 1 +3.8081 iter: 24 03:35:19 -7.04 -4.27 -513.136224 2 1 +3.8063 iter: 25 03:36:23 -7.30 -4.43 -513.135901 2 1 +3.8064 iter: 26 03:37:27 -7.16 -4.29 -513.136283 2 1 +3.8000 iter: 27 03:38:32 -7.05 -4.48 -513.136261 2 1 +3.8035 iter: 28 03:39:36 -7.10 -4.35 -513.136444 2 1 +3.7987 iter: 29 03:40:41 -7.29 -4.84 -513.136512 2 1 +3.7960 iter: 30 03:41:46 -7.29 -4.94 -513.136806 2 1 +3.7933 iter: 31 03:42:50 -7.68 -4.76 -513.136488 2 1 +3.7940 Converged after 31 iterations. Dipole moment: (-54.232575, -50.828634, -0.247191) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.800086) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004252) 1 O ( 0.000000, 0.000000, 0.025319) 2 O ( 0.000000, 0.000000, -0.008959) 3 O ( 0.000000, 0.000000, -0.008957) 4 O ( 0.000000, 0.000000, -0.008416) 5 O ( 0.000000, 0.000000, -0.004564) 6 O ( 0.000000, 0.000000, -0.000844) 7 O ( 0.000000, 0.000000, -0.000837) 8 O ( 0.000000, 0.000000, 0.111517) 9 O ( 0.000000, 0.000000, 0.013195) 10 O ( 0.000000, 0.000000, -0.000981) 11 O ( 0.000000, 0.000000, -0.000999) 12 O ( 0.000000, 0.000000, -0.154114) 13 O ( 0.000000, 0.000000, 0.013866) 14 O ( 0.000000, 0.000000, 0.003996) 15 O ( 0.000000, 0.000000, 0.024084) 16 O ( 0.000000, 0.000000, -0.007592) 17 O ( 0.000000, 0.000000, -0.007590) 18 O ( 0.000000, 0.000000, -0.005614) 19 O ( 0.000000, 0.000000, -0.005482) 20 O ( 0.000000, 0.000000, -0.001728) 21 O ( 0.000000, 0.000000, -0.001733) 22 O ( 0.000000, 0.000000, 0.113240) 23 O ( 0.000000, 0.000000, 0.095092) 24 O ( 0.000000, 0.000000, -0.003974) 25 O ( 0.000000, 0.000000, -0.004019) 26 O ( 0.000000, 0.000000, -0.147085) 27 O ( 0.000000, 0.000000, 0.029484) 28 O ( 0.000000, 0.000000, 0.029310) 29 O ( 0.000000, 0.000000, 0.002172) 30 O ( 0.000000, 0.000000, 0.024801) 31 O ( 0.000000, 0.000000, -0.008063) 32 O ( 0.000000, 0.000000, -0.008064) 33 O ( 0.000000, 0.000000, -0.002919) 34 O ( 0.000000, 0.000000, -0.004591) 35 O ( 0.000000, 0.000000, -0.001061) 36 O ( 0.000000, 0.000000, -0.001063) 37 O ( 0.000000, 0.000000, 0.008959) 38 O ( 0.000000, 0.000000, 0.007184) 39 O ( 0.000000, 0.000000, -0.003038) 40 O ( 0.000000, 0.000000, -0.003027) 41 O ( 0.000000, 0.000000, 0.012610) 42 O ( 0.000000, 0.000000, 0.012453) 43 O ( 0.000000, 0.000000, 0.136144) 44 O ( 0.000000, 0.000000, 0.135363) 45 O ( 0.000000, 0.000000, 0.129546) 46 Ru ( 0.000000, 0.000000, -0.131063) 47 Ru ( 0.000000, 0.000000, 0.573402) 48 Ru ( 0.000000, 0.000000, -0.089569) 49 Ru ( 0.000000, 0.000000, 0.003007) 50 Ru ( 0.000000, 0.000000, 0.038907) 51 Ru ( 0.000000, 0.000000, 0.103643) 52 Ru ( 0.000000, 0.000000, -0.013519) 53 Ru ( 0.000000, 0.000000, -0.845716) 54 Ru ( 0.000000, 0.000000, -0.123943) 55 Ru ( 0.000000, 0.000000, 0.542592) 56 Ru ( 0.000000, 0.000000, -0.085039) 57 Ru ( 0.000000, 0.000000, 0.033116) 58 Ru ( 0.000000, 0.000000, 0.000272) 59 Ru ( 0.000000, 0.000000, 0.068473) 60 Ru ( 0.000000, 0.000000, -0.106722) 61 Ru ( 0.000000, 0.000000, 0.537273) 62 Ru ( 0.000000, 0.000000, -0.099369) 63 Ru ( 0.000000, 0.000000, 0.033834) 64 Ru ( 0.000000, 0.000000, -0.141269) 65 Ru ( 0.000000, 0.000000, -0.000580) 66 Ru ( 0.000000, 0.000000, -0.002837) 67 O ( 0.000000, 0.000000, -0.002315) 68 O ( 0.000000, 0.000000, -0.034982) 69 O ( 0.000000, 0.000000, 0.014368) 70 Ni ( 0.000000, 0.000000, 0.923670) 71 Ni ( 0.000000, 0.000000, 0.789184) 72 Ni ( 0.000000, 0.000000, 1.079809) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +382.292769 Potential: -535.390388 External: +0.000000 XC: -383.068088 Entropy (-ST): -1.683016 Local: +23.870728 -------------------------- Free energy: -513.977995 Extrapolated: -513.136488 Dipole-layer corrected work functions: 5.652640, 6.402597 eV Spin contamination: 2.603540 electrons Fermi level: -6.02762 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.18495 0.27609 -6.02007 0.16038 0 338 -6.11850 0.23759 -5.94055 0.09837 0 339 -6.10037 0.22475 -5.93057 0.09160 0 340 -6.05659 0.19064 -5.92976 0.09106 1 337 -6.17729 0.27236 -5.98315 0.13021 1 338 -6.14021 0.25169 -5.93866 0.09707 1 339 -6.11377 0.23433 -5.90735 0.07700 1 340 -6.05827 0.19201 -5.89201 0.06829 No gap Forces in eV/Ang: 0 O -0.00009 0.02163 -0.34895 1 O 0.00003 -0.01492 0.39271 2 O -0.47884 -0.00269 -0.67113 3 O 0.47885 -0.00265 -0.67105 4 O -0.00083 0.10704 -0.02455 5 O -0.00103 0.10976 0.41008 6 O -0.01546 -0.00231 -0.08295 7 O 0.01515 -0.00273 -0.08430 8 O -0.00050 0.51100 -0.50128 9 O -0.00000 -0.02242 0.00858 10 O 0.00902 -0.01772 -0.03734 11 O -0.00977 -0.01906 -0.03641 12 O -0.00525 -0.23583 -0.11586 13 O -0.01431 -0.07318 0.41091 14 O -0.00015 -0.01139 -0.35164 15 O 0.00041 0.02101 0.42761 16 O -0.47158 -0.00146 -0.67085 17 O 0.47163 -0.00144 -0.67081 18 O -0.00069 0.00751 0.15154 19 O -0.00119 -0.15892 0.37494 20 O -0.05331 -0.00300 -0.05048 21 O 0.05296 -0.00311 -0.05211 22 O 0.00205 -0.53092 -0.48475 23 O 0.01179 0.05542 -1.00378 24 O -0.05477 0.05046 -0.00636 25 O 0.05124 0.05022 -0.00515 26 O -0.00146 0.35058 -0.08227 27 O 0.16627 0.18656 0.79532 28 O -0.15863 0.18026 0.78617 29 O -0.00000 -0.01352 -0.37284 30 O 0.00052 -0.00602 0.40437 31 O -0.46850 0.00427 -0.67158 32 O 0.46850 0.00421 -0.67154 33 O -0.00432 -0.12167 -0.09261 34 O -0.00221 0.01579 0.62043 35 O -0.03113 0.00247 -0.05790 36 O 0.03105 0.00297 -0.05902 37 O 0.00449 -0.03472 1.14162 38 O 0.00155 -0.01489 0.03955 39 O -0.00271 -0.03541 -0.00430 40 O -0.00074 -0.03553 -0.00328 41 O 0.31601 -0.15350 0.28805 42 O -0.31785 -0.13428 0.28949 43 O 0.00006 0.00969 1.49104 44 O 0.00005 -0.00659 1.50741 45 O 0.00010 -0.00394 1.50029 46 Ru 0.00002 -0.00163 1.66212 47 Ru -0.00017 -0.00856 -2.46248 48 Ru -0.00038 0.03360 0.41774 49 Ru 0.00071 0.01000 -0.31810 50 Ru -0.00081 -0.00437 0.11415 51 Ru -0.00042 -0.10470 0.29412 52 Ru 0.00248 0.72535 0.15255 53 Ru -0.00250 -0.03598 -0.12416 54 Ru 0.00001 0.00204 1.66619 55 Ru -0.00047 0.01874 -2.43269 56 Ru -0.00124 -0.04163 0.43204 57 Ru 0.00068 0.02257 -0.33106 58 Ru -0.00076 0.02187 0.16628 59 Ru -0.00084 0.06513 0.28521 60 Ru 0.00000 -0.00011 1.66774 61 Ru -0.00020 -0.00899 -2.41488 62 Ru -0.00144 0.00433 0.46300 63 Ru 0.00032 -0.02220 -0.32650 64 Ru -0.00214 -0.00364 -0.04916 65 Ru -0.00106 0.02024 -0.01123 66 Ru -0.00918 -0.63057 0.11643 67 O 0.01228 0.16454 -0.15152 68 O -0.00343 -0.19962 0.03735 69 O 0.02763 -0.06263 0.40932 70 Ni 0.00198 0.83856 -0.43895 71 Ni 0.00121 -0.63473 -0.42147 72 Ni 0.00636 -0.10903 -2.15200 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni 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 3.197308 0.006680 20.161859 ( 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 -0.001708 0.031100 23.338756 ( 0.0000, 0.0000, 0.0000) 9 O 3.196386 0.004716 22.720742 ( 0.0000, 0.0000, 0.0000) 10 O 1.243639 1.550176 21.415073 ( 0.0000, 0.0000, 0.0000) 11 O 5.150334 1.550368 21.415005 ( 0.0000, 0.0000, 0.0000) 12 O -0.006976 0.064505 25.808171 ( 0.0000, 0.0000, 0.0000) 13 O 4.405772 1.549519 24.675536 ( 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 3.196864 3.102896 20.170313 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001621 3.069200 23.336956 ( 0.0000, 0.0000, 0.0000) 23 O 3.194810 3.101681 22.678468 ( 0.0000, 0.0000, 0.0000) 24 O 1.244065 4.652052 21.408097 ( 0.0000, 0.0000, 0.0000) 25 O 5.148501 4.651290 21.407416 ( 0.0000, 0.0000, 0.0000) 26 O -0.007563 3.048888 25.809168 ( 0.0000, 0.0000, 0.0000) 27 O 4.414579 4.705931 24.599870 ( 0.0000, 0.0000, 0.0000) 28 O 1.971993 4.704686 24.597203 ( 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 3.196829 6.212818 20.174347 ( 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 -0.003541 6.213247 23.345055 ( 0.0000, 0.0000, 0.0000) 38 O 3.195874 6.216563 22.631913 ( 0.0000, 0.0000, 0.0000) 39 O 1.246084 7.780830 21.410075 ( 0.0000, 0.0000, 0.0000) 40 O 5.146933 7.781424 21.409295 ( 0.0000, 0.0000, 0.0000) 41 O 4.422875 7.726149 24.586542 ( 0.0000, 0.0000, 0.0000) 42 O 1.965567 7.729241 24.583734 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000880 -0.004264 21.447607 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196970 1.551215 21.475497 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194253 -0.006385 24.857782 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003631 1.548876 24.734895 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000952 3.110731 21.448794 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196224 4.654964 21.462592 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001333 6.214752 21.439936 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196611 7.777115 21.448892 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193021 6.179214 24.924991 ( 0.0000, 0.0000, 0.0000) 67 O 3.181401 6.206463 26.614444 ( 0.0000, 0.0000, 0.0000) 68 O 3.199052 -0.049458 26.547361 ( 0.0000, 0.0000, 0.0000) 69 O 1.983475 1.548433 24.678377 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003625 7.761206 24.558979 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003820 4.674055 24.557484 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193545 3.138825 24.778706 ( 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 03:45:08 -1.84 +inf -514.901650 3 1 +3.1959 iter: 2 03:46:13 -1.34 -2.05 -625.394397 36 1 +0.4786 iter: 3 03:47:18 -1.60 -1.21 -513.635181 32 1 +3.2412 iter: 4 03:48:23 -2.15 -2.33 -513.409952 3 1 +3.6540 iter: 5 03:49:27 -2.77 -2.70 -513.418583 3 1 +3.4673 iter: 6 03:50:32 -3.39 -2.72 -513.363983 3 1 +3.6434 iter: 7 03:51:36 -3.81 -2.95 -513.369659 3 1 +3.6785 iter: 8 03:52:41 -4.01 -2.91 -513.364587 3 1 +3.6126 iter: 9 03:53:45 -4.46 -3.15 -513.359961 2 1 +3.6417 iter: 10 03:54:50 -4.90 -3.36 -513.356804 3 1 +3.6466 iter: 11 03:55:55 -4.93 -3.38 -513.358963 2 1 +3.6285 iter: 12 03:57:00 -4.86 -3.44 -513.360212 3 1 +3.6495 iter: 13 03:58:04 -5.14 -3.48 -513.357015 3 1 +3.6379 iter: 14 03:59:09 -5.05 -3.70 -513.362197 2 1 +3.6035 iter: 15 04:00:14 -5.30 -3.41 -513.358015 2 1 +3.6263 iter: 16 04:01:19 -5.72 -3.91 -513.358710 2 1 +3.6175 iter: 17 04:02:23 -6.15 -3.82 -513.358858 2 1 +3.6171 iter: 18 04:03:28 -6.24 -3.93 -513.358380 2 1 +3.6217 iter: 19 04:04:32 -6.05 -4.11 -513.357709 2 1 +3.6191 iter: 20 04:05:37 -6.45 -4.04 -513.359180 2 1 +3.6164 iter: 21 04:06:42 -6.31 -4.10 -513.358249 2 1 +3.6213 iter: 22 04:07:46 -6.31 -4.00 -513.358717 2 1 +3.6109 iter: 23 04:08:51 -6.56 -4.46 -513.358584 2 1 +3.6117 iter: 24 04:09:56 -6.98 -4.19 -513.358907 2 1 +3.6082 iter: 25 04:11:00 -7.08 -4.47 -513.359119 2 1 +3.6047 iter: 26 04:12:05 -7.23 -4.77 -513.359233 2 1 +3.6027 iter: 27 04:13:10 -7.54 -4.85 -513.359318 2 1 +3.6003 Converged after 27 iterations. Dipole moment: (-54.230102, -52.003736, -0.255423) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.611731) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004280) 1 O ( 0.000000, 0.000000, 0.025346) 2 O ( 0.000000, 0.000000, -0.008700) 3 O ( 0.000000, 0.000000, -0.008698) 4 O ( 0.000000, 0.000000, -0.010227) 5 O ( 0.000000, 0.000000, -0.004582) 6 O ( 0.000000, 0.000000, -0.000776) 7 O ( 0.000000, 0.000000, -0.000768) 8 O ( 0.000000, 0.000000, 0.106760) 9 O ( 0.000000, 0.000000, 0.011559) 10 O ( 0.000000, 0.000000, -0.000874) 11 O ( 0.000000, 0.000000, -0.000894) 12 O ( 0.000000, 0.000000, -0.159502) 13 O ( 0.000000, 0.000000, 0.014925) 14 O ( 0.000000, 0.000000, 0.004136) 15 O ( 0.000000, 0.000000, 0.023918) 16 O ( 0.000000, 0.000000, -0.007231) 17 O ( 0.000000, 0.000000, -0.007230) 18 O ( 0.000000, 0.000000, -0.006580) 19 O ( 0.000000, 0.000000, -0.005587) 20 O ( 0.000000, 0.000000, -0.001663) 21 O ( 0.000000, 0.000000, -0.001668) 22 O ( 0.000000, 0.000000, 0.108089) 23 O ( 0.000000, 0.000000, 0.085066) 24 O ( 0.000000, 0.000000, -0.004552) 25 O ( 0.000000, 0.000000, -0.004594) 26 O ( 0.000000, 0.000000, -0.150017) 27 O ( 0.000000, 0.000000, 0.032084) 28 O ( 0.000000, 0.000000, 0.031928) 29 O ( 0.000000, 0.000000, 0.002232) 30 O ( 0.000000, 0.000000, 0.024704) 31 O ( 0.000000, 0.000000, -0.007858) 32 O ( 0.000000, 0.000000, -0.007860) 33 O ( 0.000000, 0.000000, -0.003847) 34 O ( 0.000000, 0.000000, -0.004651) 35 O ( 0.000000, 0.000000, -0.000997) 36 O ( 0.000000, 0.000000, -0.000998) 37 O ( 0.000000, 0.000000, 0.008153) 38 O ( 0.000000, 0.000000, 0.006420) 39 O ( 0.000000, 0.000000, -0.003475) 40 O ( 0.000000, 0.000000, -0.003456) 41 O ( 0.000000, 0.000000, 0.011067) 42 O ( 0.000000, 0.000000, 0.010936) 43 O ( 0.000000, 0.000000, 0.136001) 44 O ( 0.000000, 0.000000, 0.135069) 45 O ( 0.000000, 0.000000, 0.129767) 46 Ru ( 0.000000, 0.000000, -0.129844) 47 Ru ( 0.000000, 0.000000, 0.569474) 48 Ru ( 0.000000, 0.000000, -0.088400) 49 Ru ( 0.000000, 0.000000, 0.002162) 50 Ru ( 0.000000, 0.000000, 0.034567) 51 Ru ( 0.000000, 0.000000, 0.071439) 52 Ru ( 0.000000, 0.000000, -0.018504) 53 Ru ( 0.000000, 0.000000, -0.851504) 54 Ru ( 0.000000, 0.000000, -0.117130) 55 Ru ( 0.000000, 0.000000, 0.539993) 56 Ru ( 0.000000, 0.000000, -0.082905) 57 Ru ( 0.000000, 0.000000, 0.030029) 58 Ru ( 0.000000, 0.000000, 0.005296) 59 Ru ( 0.000000, 0.000000, 0.042208) 60 Ru ( 0.000000, 0.000000, -0.101817) 61 Ru ( 0.000000, 0.000000, 0.537692) 62 Ru ( 0.000000, 0.000000, -0.098609) 63 Ru ( 0.000000, 0.000000, 0.032667) 64 Ru ( 0.000000, 0.000000, -0.126559) 65 Ru ( 0.000000, 0.000000, 0.004406) 66 Ru ( 0.000000, 0.000000, -0.015888) 67 O ( 0.000000, 0.000000, -0.011209) 68 O ( 0.000000, 0.000000, -0.037991) 69 O ( 0.000000, 0.000000, 0.015402) 70 Ni ( 0.000000, 0.000000, 0.873166) 71 Ni ( 0.000000, 0.000000, 0.777327) 72 Ni ( 0.000000, 0.000000, 1.073711) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +383.042097 Potential: -536.072978 External: +0.000000 XC: -383.373663 Entropy (-ST): -1.670310 Local: +23.880380 -------------------------- Free energy: -514.194473 Extrapolated: -513.359318 Dipole-layer corrected work functions: 5.651882, 6.426814 eV Spin contamination: 2.632999 electrons Fermi level: -6.03935 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19090 0.27329 -6.03562 0.16356 0 338 -6.11240 0.22497 -5.95822 0.10254 0 339 -6.11157 0.22436 -5.94973 0.09662 0 340 -6.05705 0.18138 -5.94191 0.09134 1 337 -6.18759 0.27165 -5.99580 0.13094 1 338 -6.15015 0.25059 -5.95412 0.09965 1 339 -6.12706 0.23541 -5.92023 0.07768 1 340 -6.06768 0.19012 -5.90972 0.07160 No gap Forces in eV/Ang: 0 O -0.00010 0.01842 -0.34809 1 O 0.00005 -0.01381 0.39996 2 O -0.47849 -0.00299 -0.67089 3 O 0.47850 -0.00295 -0.67081 4 O -0.00054 0.08458 0.01942 5 O -0.00109 0.10641 0.42245 6 O -0.01521 0.00098 -0.08737 7 O 0.01490 0.00056 -0.08875 8 O -0.00196 0.44469 -0.32526 9 O 0.00007 -0.03202 0.09709 10 O 0.02506 -0.01019 -0.02324 11 O -0.02656 -0.01162 -0.02256 12 O 0.00676 -0.19941 -0.15747 13 O -0.02770 0.00857 0.30443 14 O -0.00016 -0.00768 -0.35030 15 O 0.00041 0.02067 0.43320 16 O -0.47211 -0.00105 -0.67087 17 O 0.47217 -0.00103 -0.67083 18 O -0.00211 0.00105 0.16077 19 O -0.00127 -0.15236 0.38854 20 O -0.05415 -0.00612 -0.05335 21 O 0.05378 -0.00629 -0.05508 22 O -0.00587 -0.41615 -0.28128 23 O 0.00319 0.07403 -0.65567 24 O -0.06106 0.06230 0.03849 25 O 0.05784 0.06164 0.04093 26 O 0.00482 0.19811 -0.16791 27 O 0.15845 -0.02225 0.65111 28 O -0.14182 0.00005 0.63425 29 O -0.00001 -0.01302 -0.37505 30 O 0.00055 -0.00715 0.40762 31 O -0.46920 0.00413 -0.67209 32 O 0.46920 0.00407 -0.67204 33 O -0.00355 -0.11399 -0.04901 34 O -0.00239 0.01615 0.61941 35 O -0.03074 0.00296 -0.05754 36 O 0.03061 0.00351 -0.05877 37 O 0.01642 -0.02317 0.77613 38 O 0.00071 -0.03418 0.13299 39 O -0.01444 -0.04971 0.01576 40 O 0.01091 -0.04990 0.01661 41 O 0.17452 -0.08489 0.29536 42 O -0.18218 -0.06025 0.29700 43 O 0.00006 0.00950 1.49450 44 O 0.00004 -0.00676 1.51094 45 O 0.00010 -0.00397 1.50254 46 Ru 0.00002 -0.00192 1.66201 47 Ru -0.00017 -0.00754 -2.46446 48 Ru -0.00042 0.04136 0.42337 49 Ru 0.00072 0.01197 -0.30945 50 Ru -0.00059 -0.00386 -0.08590 51 Ru -0.00012 -0.23052 -0.02315 52 Ru 0.00369 0.22611 0.15993 53 Ru -0.00047 0.06252 -0.04687 54 Ru 0.00001 0.00236 1.66469 55 Ru -0.00047 0.01912 -2.43490 56 Ru -0.00128 -0.04352 0.46858 57 Ru 0.00075 0.00810 -0.31749 58 Ru -0.00068 -0.02576 -0.07491 59 Ru -0.00106 0.19323 -0.03341 60 Ru 0.00000 -0.00021 1.66958 61 Ru -0.00022 -0.01025 -2.41924 62 Ru -0.00157 0.00136 0.46419 63 Ru 0.00043 -0.01191 -0.31660 64 Ru -0.00220 0.03012 0.16473 65 Ru -0.00123 0.03746 -0.06034 66 Ru -0.00414 -0.05829 0.17004 67 O 0.02176 0.15169 -0.14975 68 O -0.00287 -0.21655 0.06182 69 O 0.03945 0.01306 0.28448 70 Ni 0.00227 0.62166 -0.29949 71 Ni 0.00155 -0.46579 -0.27067 72 Ni 0.01083 -0.08872 -1.90322 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni 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 3.197293 0.008547 20.161642 ( 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 -0.001732 0.040217 23.330691 ( 0.0000, 0.0000, 0.0000) 9 O 3.196387 0.004152 22.721832 ( 0.0000, 0.0000, 0.0000) 10 O 1.243968 1.549897 21.414401 ( 0.0000, 0.0000, 0.0000) 11 O 5.149982 1.550062 21.414347 ( 0.0000, 0.0000, 0.0000) 12 O -0.006937 0.060359 25.805557 ( 0.0000, 0.0000, 0.0000) 13 O 4.405222 1.548893 24.682577 ( 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 3.196831 3.102965 20.173310 ( 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 -0.001684 3.060191 23.329594 ( 0.0000, 0.0000, 0.0000) 23 O 3.194875 3.103092 22.662203 ( 0.0000, 0.0000, 0.0000) 24 O 1.242900 4.653164 21.408414 ( 0.0000, 0.0000, 0.0000) 25 O 5.149605 4.652394 21.407774 ( 0.0000, 0.0000, 0.0000) 26 O -0.007553 3.054208 25.806911 ( 0.0000, 0.0000, 0.0000) 27 O 4.417729 4.707578 24.614216 ( 0.0000, 0.0000, 0.0000) 28 O 1.969115 4.706656 24.611282 ( 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 3.196758 6.210552 20.172870 ( 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 -0.003268 6.212599 23.364214 ( 0.0000, 0.0000, 0.0000) 38 O 3.195889 6.216139 22.633452 ( 0.0000, 0.0000, 0.0000) 39 O 1.245919 7.780007 21.410183 ( 0.0000, 0.0000, 0.0000) 40 O 5.147031 7.780598 21.409422 ( 0.0000, 0.0000, 0.0000) 41 O 4.427775 7.723772 24.592254 ( 0.0000, 0.0000, 0.0000) 42 O 1.960588 7.727264 24.589459 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000894 -0.004319 21.447920 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196965 1.548001 21.478335 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194317 0.003232 24.860548 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003655 1.549016 24.733106 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000968 3.110683 21.449693 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196206 4.657534 21.465268 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001376 6.214959 21.440807 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196588 7.777516 21.448428 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192926 6.171916 24.925200 ( 0.0000, 0.0000, 0.0000) 67 O 3.181746 6.209582 26.614093 ( 0.0000, 0.0000, 0.0000) 68 O 3.198992 -0.053549 26.548681 ( 0.0000, 0.0000, 0.0000) 69 O 1.984255 1.547932 24.685202 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003589 7.775286 24.551843 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003794 4.663346 24.550766 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193735 3.136746 24.738760 ( 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 04:15:28 -2.00 +inf -514.165587 3 1 +3.1860 iter: 2 04:16:33 -1.74 -2.25 -565.469894 35 1 +0.1293 iter: 3 04:17:38 -1.92 -1.32 -513.491654 32 1 +2.6772 iter: 4 04:18:43 -2.52 -2.42 -513.572102 3 1 +3.2940 iter: 5 04:19:48 -3.14 -2.71 -513.548170 3 1 +3.3190 iter: 6 04:20:52 -3.58 -2.88 -513.521895 3 1 +3.4795 iter: 7 04:21:57 -4.03 -2.93 -513.516515 3 1 +3.5013 iter: 8 04:23:01 -4.13 -3.03 -513.530950 3 1 +3.4343 iter: 9 04:24:06 -4.59 -3.09 -513.512660 3 1 +3.4709 iter: 10 04:25:10 -4.88 -3.44 -513.511180 3 1 +3.4666 iter: 11 04:26:15 -5.03 -3.46 -513.512025 2 1 +3.4817 iter: 12 04:27:19 -5.08 -3.60 -513.523499 2 1 +3.4244 iter: 13 04:28:24 -5.22 -3.24 -513.514424 2 1 +3.4546 iter: 14 04:29:28 -5.40 -3.68 -513.511120 3 1 +3.4733 iter: 15 04:30:33 -5.27 -3.56 -513.512737 2 1 +3.4722 iter: 16 04:31:37 -5.63 -3.91 -513.514429 2 1 +3.4640 iter: 17 04:32:42 -6.23 -4.03 -513.514808 2 1 +3.4533 iter: 18 04:33:46 -6.55 -3.88 -513.514453 2 1 +3.4587 iter: 19 04:34:51 -6.38 -4.06 -513.513521 2 1 +3.4616 iter: 20 04:35:55 -6.38 -4.16 -513.514029 2 1 +3.4603 iter: 21 04:37:00 -6.42 -4.31 -513.514331 2 1 +3.4558 iter: 22 04:38:04 -6.68 -4.37 -513.513810 2 1 +3.4577 iter: 23 04:39:09 -7.14 -4.22 -513.513888 2 1 +3.4550 iter: 24 04:40:14 -6.94 -4.33 -513.514319 2 1 +3.4593 iter: 25 04:41:19 -6.76 -4.15 -513.514773 2 1 +3.4503 iter: 26 04:42:23 -7.08 -4.57 -513.514377 2 1 +3.4499 iter: 27 04:43:28 -7.48 -4.63 -513.514487 2 1 +3.4488 Converged after 27 iterations. Dipole moment: (-54.245276, -52.704565, -0.261794) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.456121) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004288) 1 O ( 0.000000, 0.000000, 0.025535) 2 O ( 0.000000, 0.000000, -0.008518) 3 O ( 0.000000, 0.000000, -0.008516) 4 O ( 0.000000, 0.000000, -0.011961) 5 O ( 0.000000, 0.000000, -0.004666) 6 O ( 0.000000, 0.000000, -0.000723) 7 O ( 0.000000, 0.000000, -0.000716) 8 O ( 0.000000, 0.000000, 0.103402) 9 O ( 0.000000, 0.000000, 0.010077) 10 O ( 0.000000, 0.000000, -0.000846) 11 O ( 0.000000, 0.000000, -0.000863) 12 O ( 0.000000, 0.000000, -0.163231) 13 O ( 0.000000, 0.000000, 0.015936) 14 O ( 0.000000, 0.000000, 0.004180) 15 O ( 0.000000, 0.000000, 0.023886) 16 O ( 0.000000, 0.000000, -0.006998) 17 O ( 0.000000, 0.000000, -0.006996) 18 O ( 0.000000, 0.000000, -0.007407) 19 O ( 0.000000, 0.000000, -0.005730) 20 O ( 0.000000, 0.000000, -0.001619) 21 O ( 0.000000, 0.000000, -0.001625) 22 O ( 0.000000, 0.000000, 0.104442) 23 O ( 0.000000, 0.000000, 0.076107) 24 O ( 0.000000, 0.000000, -0.004927) 25 O ( 0.000000, 0.000000, -0.004961) 26 O ( 0.000000, 0.000000, -0.152966) 27 O ( 0.000000, 0.000000, 0.034207) 28 O ( 0.000000, 0.000000, 0.033993) 29 O ( 0.000000, 0.000000, 0.002279) 30 O ( 0.000000, 0.000000, 0.024772) 31 O ( 0.000000, 0.000000, -0.007718) 32 O ( 0.000000, 0.000000, -0.007719) 33 O ( 0.000000, 0.000000, -0.004859) 34 O ( 0.000000, 0.000000, -0.004677) 35 O ( 0.000000, 0.000000, -0.000978) 36 O ( 0.000000, 0.000000, -0.000979) 37 O ( 0.000000, 0.000000, 0.007651) 38 O ( 0.000000, 0.000000, 0.005559) 39 O ( 0.000000, 0.000000, -0.003752) 40 O ( 0.000000, 0.000000, -0.003724) 41 O ( 0.000000, 0.000000, 0.010236) 42 O ( 0.000000, 0.000000, 0.010142) 43 O ( 0.000000, 0.000000, 0.135980) 44 O ( 0.000000, 0.000000, 0.134772) 45 O ( 0.000000, 0.000000, 0.130093) 46 Ru ( 0.000000, 0.000000, -0.128580) 47 Ru ( 0.000000, 0.000000, 0.566420) 48 Ru ( 0.000000, 0.000000, -0.086991) 49 Ru ( 0.000000, 0.000000, 0.000983) 50 Ru ( 0.000000, 0.000000, 0.031346) 51 Ru ( 0.000000, 0.000000, 0.036942) 52 Ru ( 0.000000, 0.000000, -0.022648) 53 Ru ( 0.000000, 0.000000, -0.859007) 54 Ru ( 0.000000, 0.000000, -0.112430) 55 Ru ( 0.000000, 0.000000, 0.538348) 56 Ru ( 0.000000, 0.000000, -0.080414) 57 Ru ( 0.000000, 0.000000, 0.026667) 58 Ru ( 0.000000, 0.000000, 0.013338) 59 Ru ( 0.000000, 0.000000, 0.013807) 60 Ru ( 0.000000, 0.000000, -0.098497) 61 Ru ( 0.000000, 0.000000, 0.540961) 62 Ru ( 0.000000, 0.000000, -0.097801) 63 Ru ( 0.000000, 0.000000, 0.031058) 64 Ru ( 0.000000, 0.000000, -0.110743) 65 Ru ( 0.000000, 0.000000, 0.010623) 66 Ru ( 0.000000, 0.000000, -0.025410) 67 O ( 0.000000, 0.000000, -0.018849) 68 O ( 0.000000, 0.000000, -0.041070) 69 O ( 0.000000, 0.000000, 0.016370) 70 Ni ( 0.000000, 0.000000, 0.830679) 71 Ni ( 0.000000, 0.000000, 0.766953) 72 Ni ( 0.000000, 0.000000, 1.067624) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +383.985737 Potential: -536.899407 External: +0.000000 XC: -383.661126 Entropy (-ST): -1.659280 Local: +23.889949 -------------------------- Free energy: -514.344127 Extrapolated: -513.514487 Dipole-layer corrected work functions: 5.652123, 6.446384 eV Spin contamination: 2.664034 electrons Fermi level: -6.04925 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19337 0.26954 -6.04929 0.16670 0 338 -6.12361 0.22592 -5.97292 0.10597 0 339 -6.10792 0.21420 -5.96600 0.10103 0 340 -6.05589 0.17220 -5.95095 0.09077 1 337 -6.19585 0.27081 -6.00793 0.13271 1 338 -6.15895 0.24990 -5.96749 0.10209 1 339 -6.13828 0.23632 -5.93054 0.07792 1 340 -6.07532 0.18826 -5.92431 0.07427 No gap Forces in eV/Ang: 0 O -0.00012 0.01572 -0.34761 1 O 0.00006 -0.01268 0.40732 2 O -0.47822 -0.00319 -0.67090 3 O 0.47824 -0.00315 -0.67082 4 O -0.00040 0.05989 0.03113 5 O -0.00113 0.10396 0.42292 6 O -0.01632 0.00464 -0.08806 7 O 0.01602 0.00421 -0.08949 8 O -0.00587 0.37456 -0.20122 9 O 0.00030 -0.03935 0.15109 10 O 0.03224 -0.00781 -0.02752 11 O -0.03467 -0.00919 -0.02746 12 O 0.00571 -0.15147 -0.17888 13 O -0.04783 0.04916 0.20350 14 O -0.00017 -0.00420 -0.34945 15 O 0.00042 0.02059 0.43526 16 O -0.47263 -0.00083 -0.67103 17 O 0.47270 -0.00081 -0.67097 18 O -0.00321 -0.00401 0.15338 19 O -0.00132 -0.14644 0.38802 20 O -0.05556 -0.01001 -0.05417 21 O 0.05517 -0.01025 -0.05601 22 O -0.00497 -0.38979 -0.15661 23 O 0.00511 0.06443 -0.44534 24 O -0.06526 0.06897 0.06622 25 O 0.06374 0.06835 0.07094 26 O 0.00134 0.11886 -0.20475 27 O 0.12297 -0.15876 0.51812 28 O -0.12065 -0.15293 0.51733 29 O -0.00002 -0.01264 -0.37639 30 O 0.00058 -0.00843 0.41054 31 O -0.47022 0.00409 -0.67271 32 O 0.47023 0.00402 -0.67265 33 O -0.00192 -0.09163 -0.02777 34 O -0.00264 0.01776 0.62887 35 O -0.03023 0.00344 -0.05534 36 O 0.03007 0.00406 -0.05668 37 O -0.00118 0.00512 0.44937 38 O -0.00061 -0.03737 0.19122 39 O -0.01625 -0.05592 0.03137 40 O 0.01319 -0.05644 0.03277 41 O 0.08170 -0.02120 0.26810 42 O -0.08693 -0.00577 0.26498 43 O 0.00006 0.00878 1.49466 44 O 0.00004 -0.00671 1.51118 45 O 0.00010 -0.00348 1.50168 46 Ru 0.00001 -0.00195 1.66149 47 Ru -0.00017 -0.00575 -2.46618 48 Ru -0.00047 0.04793 0.41553 49 Ru 0.00071 0.01318 -0.31045 50 Ru -0.00045 0.00083 -0.20347 51 Ru -0.00024 -0.27224 -0.21422 52 Ru 0.00287 -0.07983 0.16408 53 Ru 0.00141 0.11052 -0.01659 54 Ru 0.00000 0.00255 1.66297 55 Ru -0.00048 0.01846 -2.43705 56 Ru -0.00134 -0.04604 0.49268 57 Ru 0.00084 0.00469 -0.30728 58 Ru -0.00067 -0.05478 -0.21934 59 Ru -0.00130 0.24394 -0.22544 60 Ru 0.00000 -0.00048 1.67044 61 Ru -0.00024 -0.01129 -2.42588 62 Ru -0.00170 -0.00110 0.45375 63 Ru 0.00053 -0.01242 -0.31023 64 Ru -0.00184 0.04210 0.26657 65 Ru -0.00141 0.03846 -0.06720 66 Ru 0.00051 0.24089 0.22511 67 O 0.03064 0.14964 -0.14346 68 O -0.00177 -0.22477 0.07715 69 O 0.03931 0.04692 0.20097 70 Ni 0.00103 0.41866 -0.17792 71 Ni 0.00137 -0.31691 -0.14091 72 Ni 0.00774 -0.01730 -1.60477 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni 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 3.197279 0.010247 20.161557 ( 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 -0.001821 0.049295 23.323591 ( 0.0000, 0.0000, 0.0000) 9 O 3.196392 0.003408 22.723879 ( 0.0000, 0.0000, 0.0000) 10 O 1.244444 1.549620 21.413571 ( 0.0000, 0.0000, 0.0000) 11 O 5.149466 1.549755 21.413524 ( 0.0000, 0.0000, 0.0000) 12 O -0.006913 0.056486 25.802317 ( 0.0000, 0.0000, 0.0000) 13 O 4.404284 1.548809 24.688878 ( 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 3.102964 20.176532 ( 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 -0.001738 3.050518 23.323284 ( 0.0000, 0.0000, 0.0000) 23 O 3.194975 3.104517 22.647247 ( 0.0000, 0.0000, 0.0000) 24 O 1.241533 4.654508 21.409193 ( 0.0000, 0.0000, 0.0000) 25 O 5.150932 4.653731 21.408634 ( 0.0000, 0.0000, 0.0000) 26 O -0.007602 3.058945 25.803847 ( 0.0000, 0.0000, 0.0000) 27 O 4.420685 4.707326 24.628191 ( 0.0000, 0.0000, 0.0000) 28 O 1.966234 4.706501 24.625217 ( 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 3.196705 6.208375 20.171537 ( 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 -0.003244 6.212316 23.380576 ( 0.0000, 0.0000, 0.0000) 38 O 3.195883 6.215624 22.636054 ( 0.0000, 0.0000, 0.0000) 39 O 1.245711 7.778996 21.410543 ( 0.0000, 0.0000, 0.0000) 40 O 5.147173 7.779579 21.409814 ( 0.0000, 0.0000, 0.0000) 41 O 4.431831 7.722102 24.598197 ( 0.0000, 0.0000, 0.0000) 42 O 1.956485 7.725889 24.595341 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000908 -0.004304 21.446477 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196958 1.543800 21.478596 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194376 0.009313 24.863683 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003652 1.549891 24.731553 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000985 3.110184 21.448491 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196183 4.661165 21.465334 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001419 6.215364 21.443302 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196559 7.777963 21.447834 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192893 6.168272 24.926128 ( 0.0000, 0.0000, 0.0000) 67 O 3.182269 6.213042 26.613963 ( 0.0000, 0.0000, 0.0000) 68 O 3.198943 -0.058245 26.550412 ( 0.0000, 0.0000, 0.0000) 69 O 1.985127 1.547881 24.691547 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003569 7.787852 24.545760 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003768 4.653694 24.545273 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193898 3.135544 24.698779 ( 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 04:45:46 -2.04 +inf -515.255730 3 1 +2.9316 iter: 2 04:46:51 -1.35 -2.05 -629.515949 37 1 +0.4964 iter: 3 04:47:55 -1.60 -1.20 -513.932686 35 1 +3.0982 iter: 4 04:49:00 -2.15 -2.33 -513.655024 3 1 +3.4154 iter: 5 04:50:05 -2.79 -2.81 -513.665187 3 1 +3.2803 iter: 6 04:51:09 -3.43 -2.90 -513.640380 2 1 +3.3928 iter: 7 04:52:14 -3.86 -3.04 -513.638113 3 1 +3.3988 iter: 8 04:53:18 -4.00 -3.04 -513.644530 3 1 +3.3257 iter: 9 04:54:23 -4.58 -3.17 -513.634571 2 1 +3.3548 iter: 10 04:55:27 -4.99 -3.48 -513.631548 3 1 +3.3731 iter: 11 04:56:32 -5.27 -3.44 -513.633664 2 1 +3.3604 iter: 12 04:57:36 -5.25 -3.58 -513.636092 3 1 +3.3719 iter: 13 04:58:41 -5.50 -3.57 -513.633842 3 1 +3.3569 iter: 14 04:59:45 -5.23 -3.72 -513.631665 2 1 +3.3836 iter: 15 05:00:50 -5.34 -3.49 -513.635740 2 1 +3.3512 iter: 16 05:01:55 -5.80 -3.67 -513.636030 2 1 +3.3450 iter: 17 05:03:00 -6.04 -3.72 -513.633852 2 1 +3.3493 iter: 18 05:04:04 -6.33 -4.03 -513.633442 2 1 +3.3564 iter: 19 05:05:09 -6.61 -4.22 -513.634329 2 1 +3.3512 iter: 20 05:06:14 -6.59 -4.15 -513.634178 2 1 +3.3535 iter: 21 05:07:18 -6.60 -4.35 -513.633458 2 1 +3.3532 iter: 22 05:08:23 -6.75 -4.26 -513.633837 2 1 +3.3539 iter: 23 05:09:27 -6.82 -4.37 -513.634254 2 1 +3.3498 iter: 24 05:10:32 -7.35 -4.78 -513.634154 2 1 +3.3492 iter: 25 05:11:36 -7.58 -4.67 -513.634153 2 1 +3.3481 Converged after 25 iterations. Dipole moment: (-54.238917, -53.073862, -0.267485) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.353477) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004209) 1 O ( 0.000000, 0.000000, 0.025675) 2 O ( 0.000000, 0.000000, -0.008387) 3 O ( 0.000000, 0.000000, -0.008384) 4 O ( 0.000000, 0.000000, -0.013344) 5 O ( 0.000000, 0.000000, -0.004663) 6 O ( 0.000000, 0.000000, -0.000695) 7 O ( 0.000000, 0.000000, -0.000689) 8 O ( 0.000000, 0.000000, 0.100502) 9 O ( 0.000000, 0.000000, 0.008654) 10 O ( 0.000000, 0.000000, -0.000836) 11 O ( 0.000000, 0.000000, -0.000849) 12 O ( 0.000000, 0.000000, -0.163488) 13 O ( 0.000000, 0.000000, 0.016765) 14 O ( 0.000000, 0.000000, 0.004147) 15 O ( 0.000000, 0.000000, 0.023802) 16 O ( 0.000000, 0.000000, -0.006849) 17 O ( 0.000000, 0.000000, -0.006847) 18 O ( 0.000000, 0.000000, -0.007882) 19 O ( 0.000000, 0.000000, -0.005724) 20 O ( 0.000000, 0.000000, -0.001586) 21 O ( 0.000000, 0.000000, -0.001592) 22 O ( 0.000000, 0.000000, 0.101058) 23 O ( 0.000000, 0.000000, 0.068668) 24 O ( 0.000000, 0.000000, -0.005098) 25 O ( 0.000000, 0.000000, -0.005123) 26 O ( 0.000000, 0.000000, -0.152843) 27 O ( 0.000000, 0.000000, 0.036108) 28 O ( 0.000000, 0.000000, 0.035873) 29 O ( 0.000000, 0.000000, 0.002233) 30 O ( 0.000000, 0.000000, 0.024798) 31 O ( 0.000000, 0.000000, -0.007637) 32 O ( 0.000000, 0.000000, -0.007638) 33 O ( 0.000000, 0.000000, -0.005763) 34 O ( 0.000000, 0.000000, -0.004675) 35 O ( 0.000000, 0.000000, -0.000977) 36 O ( 0.000000, 0.000000, -0.000979) 37 O ( 0.000000, 0.000000, 0.007589) 38 O ( 0.000000, 0.000000, 0.004885) 39 O ( 0.000000, 0.000000, -0.003843) 40 O ( 0.000000, 0.000000, -0.003807) 41 O ( 0.000000, 0.000000, 0.009943) 42 O ( 0.000000, 0.000000, 0.009877) 43 O ( 0.000000, 0.000000, 0.136569) 44 O ( 0.000000, 0.000000, 0.135065) 45 O ( 0.000000, 0.000000, 0.130987) 46 Ru ( 0.000000, 0.000000, -0.127718) 47 Ru ( 0.000000, 0.000000, 0.565030) 48 Ru ( 0.000000, 0.000000, -0.085575) 49 Ru ( 0.000000, 0.000000, -0.000214) 50 Ru ( 0.000000, 0.000000, 0.027899) 51 Ru ( 0.000000, 0.000000, 0.006309) 52 Ru ( 0.000000, 0.000000, -0.024275) 53 Ru ( 0.000000, 0.000000, -0.857055) 54 Ru ( 0.000000, 0.000000, -0.108991) 55 Ru ( 0.000000, 0.000000, 0.538299) 56 Ru ( 0.000000, 0.000000, -0.078085) 57 Ru ( 0.000000, 0.000000, 0.023470) 58 Ru ( 0.000000, 0.000000, 0.021711) 59 Ru ( 0.000000, 0.000000, -0.011586) 60 Ru ( 0.000000, 0.000000, -0.096681) 61 Ru ( 0.000000, 0.000000, 0.546208) 62 Ru ( 0.000000, 0.000000, -0.096917) 63 Ru ( 0.000000, 0.000000, 0.029438) 64 Ru ( 0.000000, 0.000000, -0.095121) 65 Ru ( 0.000000, 0.000000, 0.017127) 66 Ru ( 0.000000, 0.000000, -0.032396) 67 O ( 0.000000, 0.000000, -0.025277) 68 O ( 0.000000, 0.000000, -0.042472) 69 O ( 0.000000, 0.000000, 0.017132) 70 Ni ( 0.000000, 0.000000, 0.797712) 71 Ni ( 0.000000, 0.000000, 0.756755) 72 Ni ( 0.000000, 0.000000, 1.061487) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +384.852038 Potential: -537.650539 External: +0.000000 XC: -383.908876 Entropy (-ST): -1.649404 Local: +23.897925 -------------------------- Free energy: -514.458855 Extrapolated: -513.634153 Dipole-layer corrected work functions: 5.651913, 6.463439 eV Spin contamination: 2.676038 electrons Fermi level: -6.05768 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19473 0.26582 -6.06023 0.16879 0 338 -6.13427 0.22755 -5.98518 0.10876 0 339 -6.10577 0.20599 -5.97860 0.10400 0 340 -6.05455 0.16406 -5.95882 0.09040 1 337 -6.20348 0.27041 -6.01837 0.13433 1 338 -6.16763 0.25006 -5.97773 0.10338 1 339 -6.14860 0.23762 -5.93995 0.07851 1 340 -6.08278 0.18748 -5.93573 0.07601 No gap Forces in eV/Ang: 0 O -0.00013 0.01379 -0.34734 1 O 0.00007 -0.01156 0.41349 2 O -0.47788 -0.00346 -0.67089 3 O 0.47790 -0.00342 -0.67082 4 O -0.00026 0.03315 0.03021 5 O -0.00113 0.10109 0.41694 6 O -0.01746 0.00831 -0.08683 7 O 0.01714 0.00786 -0.08832 8 O -0.00714 0.34822 -0.09369 9 O 0.00045 -0.04157 0.17484 10 O 0.03477 -0.00946 -0.04214 11 O -0.03838 -0.01058 -0.04301 12 O 0.00050 -0.11787 -0.19538 13 O -0.04722 0.06812 0.13225 14 O -0.00017 -0.00146 -0.34899 15 O 0.00044 0.02058 0.43471 16 O -0.47293 -0.00061 -0.67111 17 O 0.47300 -0.00059 -0.67105 18 O -0.00296 -0.00312 0.12807 19 O -0.00138 -0.14031 0.38047 20 O -0.05635 -0.01410 -0.05373 21 O 0.05595 -0.01436 -0.05568 22 O -0.00523 -0.33530 -0.04791 23 O 0.01531 0.03521 -0.25490 24 O -0.06359 0.07007 0.07975 25 O 0.06485 0.06966 0.08772 26 O -0.00113 0.07530 -0.22652 27 O 0.10271 -0.23319 0.41998 28 O -0.10326 -0.23705 0.41374 29 O -0.00002 -0.01235 -0.37714 30 O 0.00059 -0.00961 0.41260 31 O -0.47111 0.00415 -0.67316 32 O 0.47112 0.00408 -0.67310 33 O -0.00021 -0.06034 -0.01573 34 O -0.00282 0.01959 0.64222 35 O -0.02867 0.00393 -0.05245 36 O 0.02849 0.00459 -0.05386 37 O 0.00555 0.02694 0.25069 38 O -0.00101 -0.03537 0.22270 39 O -0.01363 -0.05687 0.04119 40 O 0.01130 -0.05731 0.04323 41 O 0.01405 0.04063 0.22722 42 O -0.02319 0.04377 0.23398 43 O 0.00006 0.00796 1.49460 44 O 0.00003 -0.00660 1.51099 45 O 0.00010 -0.00283 1.50068 46 Ru 0.00001 -0.00205 1.66082 47 Ru -0.00017 -0.00396 -2.46516 48 Ru -0.00049 0.05334 0.39991 49 Ru 0.00069 0.01339 -0.31706 50 Ru -0.00073 0.00533 -0.26262 51 Ru -0.00035 -0.26581 -0.32154 52 Ru 0.00067 -0.26705 0.16540 53 Ru 0.00164 0.12970 -0.00411 54 Ru 0.00000 0.00267 1.66127 55 Ru -0.00048 0.01748 -2.43659 56 Ru -0.00147 -0.04891 0.50891 57 Ru 0.00092 0.00915 -0.29913 58 Ru -0.00078 -0.07249 -0.29531 59 Ru -0.00121 0.24688 -0.33311 60 Ru -0.00000 -0.00061 1.67072 61 Ru -0.00025 -0.01207 -2.43105 62 Ru -0.00177 -0.00330 0.43669 63 Ru 0.00060 -0.01962 -0.30567 64 Ru -0.00162 0.04653 0.31373 65 Ru -0.00148 0.03256 -0.05058 66 Ru 0.00292 0.39124 0.25006 67 O 0.03730 0.15543 -0.11379 68 O -0.00281 -0.21679 0.09033 69 O 0.02510 0.06446 0.15786 70 Ni -0.00052 0.24981 -0.07716 71 Ni 0.00032 -0.19435 -0.03504 72 Ni 0.00372 0.04675 -1.36865 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni 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 3.197266 0.011677 20.161462 ( 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 -0.001940 0.058815 23.317575 ( 0.0000, 0.0000, 0.0000) 9 O 3.196400 0.002553 22.726532 ( 0.0000, 0.0000, 0.0000) 10 O 1.245012 1.549292 21.412430 ( 0.0000, 0.0000, 0.0000) 11 O 5.148837 1.549398 21.412374 ( 0.0000, 0.0000, 0.0000) 12 O -0.006969 0.052787 25.798483 ( 0.0000, 0.0000, 0.0000) 13 O 4.403260 1.549043 24.694615 ( 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 3.196722 3.102975 20.179664 ( 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 -0.001802 3.040796 23.318158 ( 0.0000, 0.0000, 0.0000) 23 O 3.195248 3.105614 22.633983 ( 0.0000, 0.0000, 0.0000) 24 O 1.240057 4.656004 21.410279 ( 0.0000, 0.0000, 0.0000) 25 O 5.152409 4.655223 21.409861 ( 0.0000, 0.0000, 0.0000) 26 O -0.007695 3.063405 25.800112 ( 0.0000, 0.0000, 0.0000) 27 O 4.423596 4.705794 24.641905 ( 0.0000, 0.0000, 0.0000) 28 O 1.963357 4.704920 24.638803 ( 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 6.206492 20.170278 ( 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 -0.003112 6.212363 23.395223 ( 0.0000, 0.0000, 0.0000) 38 O 3.195871 6.215088 22.639443 ( 0.0000, 0.0000, 0.0000) 39 O 1.245521 7.777866 21.411102 ( 0.0000, 0.0000, 0.0000) 40 O 5.147302 7.778441 21.410419 ( 0.0000, 0.0000, 0.0000) 41 O 4.435156 7.721284 24.604061 ( 0.0000, 0.0000, 0.0000) 42 O 1.953046 7.725198 24.601295 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000929 -0.004215 21.443887 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196948 1.539261 21.477069 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194406 0.012839 24.867150 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003644 1.551187 24.730068 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001006 3.109340 21.445883 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196158 4.665229 21.463586 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001462 6.215889 21.446857 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196527 7.778364 21.447437 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192898 6.166846 24.927593 ( 0.0000, 0.0000, 0.0000) 67 O 3.182954 6.216929 26.614270 ( 0.0000, 0.0000, 0.0000) 68 O 3.198872 -0.063276 26.552527 ( 0.0000, 0.0000, 0.0000) 69 O 1.985858 1.548125 24.697782 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003572 7.798865 24.540744 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003756 4.645119 24.540990 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194012 3.135270 24.658780 ( 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 05:13:55 -2.07 +inf -515.497747 3 1 +2.8771 iter: 2 05:15:00 -1.32 -2.03 -637.306166 35 1 +0.6386 iter: 3 05:16:05 -1.56 -1.17 -514.251813 37 1 +3.1311 iter: 4 05:17:10 -2.09 -2.24 -513.743652 3 1 +3.3336 iter: 5 05:18:15 -2.75 -2.82 -513.762308 3 1 +3.1974 iter: 6 05:19:19 -3.40 -2.88 -513.736595 3 1 +3.3229 iter: 7 05:20:24 -3.86 -3.04 -513.736232 3 1 +3.3389 iter: 8 05:21:28 -3.97 -3.00 -513.736058 3 1 +3.2678 iter: 9 05:22:33 -4.56 -3.25 -513.729056 2 1 +3.2833 iter: 10 05:23:37 -4.95 -3.48 -513.726121 2 1 +3.3051 iter: 11 05:24:42 -5.30 -3.43 -513.727979 2 1 +3.2896 iter: 12 05:25:47 -5.30 -3.58 -513.731142 3 1 +3.3026 iter: 13 05:26:52 -5.61 -3.55 -513.727982 3 1 +3.2943 iter: 14 05:27:57 -5.28 -3.75 -513.726447 2 1 +3.3006 iter: 15 05:29:02 -5.41 -3.82 -513.731841 2 1 +3.2776 iter: 16 05:30:06 -5.81 -3.58 -513.729239 2 1 +3.2867 iter: 17 05:31:11 -6.14 -3.94 -513.728230 2 1 +3.2872 iter: 18 05:32:15 -6.33 -4.09 -513.727944 2 1 +3.2908 iter: 19 05:33:19 -6.65 -4.28 -513.728720 2 1 +3.2886 iter: 20 05:34:24 -6.85 -4.23 -513.728118 2 1 +3.2892 iter: 21 05:35:28 -6.82 -4.38 -513.727924 2 1 +3.2960 iter: 22 05:36:33 -6.85 -4.09 -513.728321 2 1 +3.2910 iter: 23 05:37:38 -6.99 -4.46 -513.728696 2 1 +3.2872 iter: 24 05:38:42 -7.37 -4.81 -513.728570 2 1 +3.2875 iter: 25 05:39:47 -7.38 -4.69 -513.728600 2 1 +3.2878 iter: 26 05:40:52 -7.37 -4.59 -513.729020 2 1 +3.2849 iter: 27 05:41:57 -7.82 -4.99 -513.728882 2 1 +3.2838 Converged after 27 iterations. Dipole moment: (-54.227732, -53.219645, -0.272845) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.287492) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004072) 1 O ( 0.000000, 0.000000, 0.025860) 2 O ( 0.000000, 0.000000, -0.008320) 3 O ( 0.000000, 0.000000, -0.008317) 4 O ( 0.000000, 0.000000, -0.014479) 5 O ( 0.000000, 0.000000, -0.004621) 6 O ( 0.000000, 0.000000, -0.000681) 7 O ( 0.000000, 0.000000, -0.000676) 8 O ( 0.000000, 0.000000, 0.098303) 9 O ( 0.000000, 0.000000, 0.007418) 10 O ( 0.000000, 0.000000, -0.000849) 11 O ( 0.000000, 0.000000, -0.000858) 12 O ( 0.000000, 0.000000, -0.161735) 13 O ( 0.000000, 0.000000, 0.017684) 14 O ( 0.000000, 0.000000, 0.004066) 15 O ( 0.000000, 0.000000, 0.023765) 16 O ( 0.000000, 0.000000, -0.006787) 17 O ( 0.000000, 0.000000, -0.006784) 18 O ( 0.000000, 0.000000, -0.008192) 19 O ( 0.000000, 0.000000, -0.005616) 20 O ( 0.000000, 0.000000, -0.001564) 21 O ( 0.000000, 0.000000, -0.001570) 22 O ( 0.000000, 0.000000, 0.098146) 23 O ( 0.000000, 0.000000, 0.062568) 24 O ( 0.000000, 0.000000, -0.005149) 25 O ( 0.000000, 0.000000, -0.005168) 26 O ( 0.000000, 0.000000, -0.151046) 27 O ( 0.000000, 0.000000, 0.038025) 28 O ( 0.000000, 0.000000, 0.037776) 29 O ( 0.000000, 0.000000, 0.002123) 30 O ( 0.000000, 0.000000, 0.024880) 31 O ( 0.000000, 0.000000, -0.007637) 32 O ( 0.000000, 0.000000, -0.007638) 33 O ( 0.000000, 0.000000, -0.006618) 34 O ( 0.000000, 0.000000, -0.004667) 35 O ( 0.000000, 0.000000, -0.000983) 36 O ( 0.000000, 0.000000, -0.000987) 37 O ( 0.000000, 0.000000, 0.007969) 38 O ( 0.000000, 0.000000, 0.004450) 39 O ( 0.000000, 0.000000, -0.003824) 40 O ( 0.000000, 0.000000, -0.003781) 41 O ( 0.000000, 0.000000, 0.009973) 42 O ( 0.000000, 0.000000, 0.009936) 43 O ( 0.000000, 0.000000, 0.137216) 44 O ( 0.000000, 0.000000, 0.135397) 45 O ( 0.000000, 0.000000, 0.131916) 46 Ru ( 0.000000, 0.000000, -0.127800) 47 Ru ( 0.000000, 0.000000, 0.564356) 48 Ru ( 0.000000, 0.000000, -0.084087) 49 Ru ( 0.000000, 0.000000, -0.001202) 50 Ru ( 0.000000, 0.000000, 0.024617) 51 Ru ( 0.000000, 0.000000, -0.021029) 52 Ru ( 0.000000, 0.000000, -0.024768) 53 Ru ( 0.000000, 0.000000, -0.849969) 54 Ru ( 0.000000, 0.000000, -0.106627) 55 Ru ( 0.000000, 0.000000, 0.539030) 56 Ru ( 0.000000, 0.000000, -0.075896) 57 Ru ( 0.000000, 0.000000, 0.020466) 58 Ru ( 0.000000, 0.000000, 0.029554) 59 Ru ( 0.000000, 0.000000, -0.034553) 60 Ru ( 0.000000, 0.000000, -0.096474) 61 Ru ( 0.000000, 0.000000, 0.552428) 62 Ru ( 0.000000, 0.000000, -0.095994) 63 Ru ( 0.000000, 0.000000, 0.027848) 64 Ru ( 0.000000, 0.000000, -0.078937) 65 Ru ( 0.000000, 0.000000, 0.023756) 66 Ru ( 0.000000, 0.000000, -0.037981) 67 O ( 0.000000, 0.000000, -0.030822) 68 O ( 0.000000, 0.000000, -0.043134) 69 O ( 0.000000, 0.000000, 0.017984) 70 Ni ( 0.000000, 0.000000, 0.771955) 71 Ni ( 0.000000, 0.000000, 0.746063) 72 Ni ( 0.000000, 0.000000, 1.058449) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.633484 Potential: -538.331064 External: +0.000000 XC: -384.116216 Entropy (-ST): -1.640705 Local: +23.905267 -------------------------- Free energy: -514.549234 Extrapolated: -513.728882 Dipole-layer corrected work functions: 5.650860, 6.478650 eV Spin contamination: 2.677365 electrons Fermi level: -6.06475 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19575 0.26250 -6.06872 0.16997 0 338 -6.14429 0.22966 -5.99550 0.11116 0 339 -6.10451 0.19937 -5.98827 0.10586 0 340 -6.05477 0.15835 -5.96569 0.09026 1 337 -6.21025 0.27025 -6.02697 0.13555 1 338 -6.17672 0.25131 -5.98507 0.10356 1 339 -6.15769 0.23898 -5.94912 0.07978 1 340 -6.08989 0.18750 -5.94433 0.07691 No gap Forces in eV/Ang: 0 O -0.00014 0.01245 -0.34593 1 O 0.00007 -0.01048 0.41807 2 O -0.47745 -0.00371 -0.67012 3 O 0.47748 -0.00367 -0.67005 4 O -0.00025 0.00397 0.02487 5 O -0.00111 0.09701 0.40728 6 O -0.01836 0.01201 -0.08369 7 O 0.01803 0.01152 -0.08524 8 O -0.00800 0.29964 -0.04255 9 O 0.00036 -0.04126 0.17637 10 O 0.03603 -0.01339 -0.06126 11 O -0.04081 -0.01437 -0.06319 12 O -0.00254 -0.09874 -0.21266 13 O -0.02884 0.07661 0.09112 14 O -0.00018 0.00054 -0.34750 15 O 0.00047 0.02058 0.43187 16 O -0.47311 -0.00046 -0.67028 17 O 0.47319 -0.00043 -0.67022 18 O -0.00078 0.00267 0.08002 19 O -0.00147 -0.13429 0.36864 20 O -0.05657 -0.01832 -0.05189 21 O 0.05617 -0.01857 -0.05395 22 O -0.01183 -0.21759 -0.01652 23 O 0.00241 0.02915 -0.19364 24 O -0.05437 0.06679 0.08659 25 O 0.05933 0.06763 0.09705 26 O -0.00069 0.03774 -0.24157 27 O 0.06801 -0.24770 0.29841 28 O -0.05686 -0.26452 0.29993 29 O -0.00002 -0.01224 -0.37622 30 O 0.00058 -0.01049 0.41375 31 O -0.47184 0.00425 -0.67263 32 O 0.47185 0.00417 -0.67256 33 O 0.00128 -0.02444 -0.00583 34 O -0.00307 0.02155 0.65568 35 O -0.02721 0.00444 -0.04828 36 O 0.02699 0.00514 -0.04973 37 O 0.01510 0.02738 0.03324 38 O 0.00000 -0.03343 0.23955 39 O -0.00939 -0.05477 0.05154 40 O 0.00789 -0.05515 0.05403 41 O -0.02898 0.08903 0.20660 42 O 0.02460 0.08600 0.21419 43 O 0.00006 0.00689 1.49690 44 O 0.00003 -0.00643 1.51351 45 O 0.00010 -0.00192 1.50237 46 Ru 0.00001 -0.00206 1.65993 47 Ru -0.00019 -0.00231 -2.46024 48 Ru -0.00048 0.05675 0.38120 49 Ru 0.00066 0.01323 -0.32616 50 Ru -0.00110 0.01003 -0.27822 51 Ru -0.00027 -0.22938 -0.36676 52 Ru -0.00178 -0.37158 0.16210 53 Ru 0.00073 0.13437 0.00299 54 Ru 0.00000 0.00274 1.65973 55 Ru -0.00048 0.01634 -2.43218 56 Ru -0.00163 -0.05151 0.52013 57 Ru 0.00099 0.01855 -0.29205 58 Ru -0.00088 -0.07819 -0.31602 59 Ru -0.00071 0.21819 -0.37390 60 Ru -0.00001 -0.00079 1.67062 61 Ru -0.00025 -0.01262 -2.43310 62 Ru -0.00175 -0.00484 0.41687 63 Ru 0.00067 -0.03087 -0.30123 64 Ru -0.00107 0.04552 0.33836 65 Ru -0.00163 0.02345 -0.01950 66 Ru 0.00403 0.45147 0.25440 67 O 0.03830 0.16140 -0.07620 68 O -0.00287 -0.20428 0.11114 69 O 0.00599 0.07474 0.12552 70 Ni -0.00253 0.12715 -0.00173 71 Ni -0.00093 -0.09523 0.04565 72 Ni 0.00106 0.06595 -1.03821 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni 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 3.197251 0.012755 20.161325 ( 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 -0.002100 0.068928 23.311840 ( 0.0000, 0.0000, 0.0000) 9 O 3.196408 0.001547 22.729797 ( 0.0000, 0.0000, 0.0000) 10 O 1.245721 1.548846 21.410759 ( 0.0000, 0.0000, 0.0000) 11 O 5.148032 1.548921 21.410673 ( 0.0000, 0.0000, 0.0000) 12 O -0.007084 0.048904 25.793620 ( 0.0000, 0.0000, 0.0000) 13 O 4.402385 1.549598 24.700320 ( 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 3.196696 3.103085 20.182437 ( 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 -0.002003 3.031744 23.313124 ( 0.0000, 0.0000, 0.0000) 23 O 3.195344 3.106756 22.620292 ( 0.0000, 0.0000, 0.0000) 24 O 1.238497 4.657708 21.411746 ( 0.0000, 0.0000, 0.0000) 25 O 5.154039 4.656943 21.411543 ( 0.0000, 0.0000, 0.0000) 26 O -0.007791 3.067683 25.795329 ( 0.0000, 0.0000, 0.0000) 27 O 4.426319 4.703367 24.655362 ( 0.0000, 0.0000, 0.0000) 28 O 1.960880 4.702197 24.652249 ( 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 3.196669 6.204991 20.169069 ( 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 -0.002784 6.212484 23.407567 ( 0.0000, 0.0000, 0.0000) 38 O 3.195873 6.214470 22.643881 ( 0.0000, 0.0000, 0.0000) 39 O 1.245366 7.776565 21.411982 ( 0.0000, 0.0000, 0.0000) 40 O 5.147402 7.777132 21.411360 ( 0.0000, 0.0000, 0.0000) 41 O 4.437978 7.721378 24.610484 ( 0.0000, 0.0000, 0.0000) 42 O 1.950168 7.725321 24.607846 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000959 -0.004021 21.440240 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196938 1.534463 21.473898 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194394 0.014142 24.871176 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003649 1.552947 24.728589 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001032 3.108168 21.442052 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196138 4.669618 21.460233 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001502 6.216536 21.451809 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196485 7.778697 21.447469 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192930 6.167257 24.929760 ( 0.0000, 0.0000, 0.0000) 67 O 3.183791 6.221559 26.615076 ( 0.0000, 0.0000, 0.0000) 68 O 3.198789 -0.068933 26.555383 ( 0.0000, 0.0000, 0.0000) 69 O 1.986352 1.548716 24.704244 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003614 7.809008 24.536561 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003765 4.637285 24.537783 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194094 3.135435 24.618780 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:44:16 -2.08 +inf -514.459170 3 1 +3.0211 iter: 2 05:45:21 -1.73 -2.26 -566.326932 33 1 +0.1173 iter: 3 05:46:25 -1.89 -1.32 -513.803448 35 1 +2.4821 iter: 4 05:47:30 -2.50 -2.41 -513.847183 3 1 +3.0990 iter: 5 05:48:35 -3.17 -2.76 -513.821823 3 1 +3.1559 iter: 6 05:49:40 -3.64 -3.06 -513.803727 3 1 +3.2475 iter: 7 05:50:45 -4.03 -3.11 -513.800502 3 1 +3.2429 iter: 8 05:51:49 -4.40 -3.20 -513.806376 3 1 +3.2463 iter: 9 05:52:54 -4.82 -3.44 -513.800278 3 1 +3.2617 iter: 10 05:53:59 -4.94 -3.31 -513.805544 2 1 +3.2288 iter: 11 05:55:03 -5.26 -3.43 -513.804251 2 1 +3.2372 iter: 12 05:56:08 -5.53 -3.61 -513.803139 2 1 +3.2503 iter: 13 05:57:13 -5.47 -3.73 -513.805423 3 1 +3.2203 iter: 14 05:58:18 -5.35 -3.50 -513.802850 2 1 +3.2413 iter: 15 05:59:23 -5.57 -4.04 -513.801202 2 1 +3.2544 iter: 16 06:00:27 -6.01 -3.85 -513.804432 2 1 +3.2439 iter: 17 06:01:32 -6.52 -3.84 -513.803354 2 1 +3.2461 iter: 18 06:02:37 -6.70 -4.11 -513.803123 2 1 +3.2486 iter: 19 06:03:41 -6.77 -4.25 -513.803206 2 1 +3.2480 iter: 20 06:04:46 -6.73 -4.31 -513.803034 2 1 +3.2542 iter: 21 06:05:51 -6.84 -4.32 -513.802879 2 1 +3.2530 iter: 22 06:06:56 -6.95 -4.46 -513.803708 2 1 +3.2494 iter: 23 06:08:01 -6.86 -4.29 -513.802845 2 1 +3.2540 iter: 24 06:09:05 -7.13 -4.35 -513.803217 2 1 +3.2531 iter: 25 06:10:10 -7.61 -4.76 -513.803312 2 1 +3.2525 Converged after 25 iterations. Dipole moment: (-54.211516, -53.109153, -0.277024) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.251939) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003901) 1 O ( 0.000000, 0.000000, 0.025980) 2 O ( 0.000000, 0.000000, -0.008256) 3 O ( 0.000000, 0.000000, -0.008253) 4 O ( 0.000000, 0.000000, -0.015348) 5 O ( 0.000000, 0.000000, -0.004555) 6 O ( 0.000000, 0.000000, -0.000673) 7 O ( 0.000000, 0.000000, -0.000669) 8 O ( 0.000000, 0.000000, 0.096661) 9 O ( 0.000000, 0.000000, 0.006398) 10 O ( 0.000000, 0.000000, -0.000858) 11 O ( 0.000000, 0.000000, -0.000861) 12 O ( 0.000000, 0.000000, -0.157421) 13 O ( 0.000000, 0.000000, 0.018405) 14 O ( 0.000000, 0.000000, 0.003963) 15 O ( 0.000000, 0.000000, 0.023710) 16 O ( 0.000000, 0.000000, -0.006753) 17 O ( 0.000000, 0.000000, -0.006750) 18 O ( 0.000000, 0.000000, -0.008358) 19 O ( 0.000000, 0.000000, -0.005404) 20 O ( 0.000000, 0.000000, -0.001545) 21 O ( 0.000000, 0.000000, -0.001551) 22 O ( 0.000000, 0.000000, 0.095501) 23 O ( 0.000000, 0.000000, 0.057643) 24 O ( 0.000000, 0.000000, -0.005138) 25 O ( 0.000000, 0.000000, -0.005151) 26 O ( 0.000000, 0.000000, -0.147038) 27 O ( 0.000000, 0.000000, 0.039479) 28 O ( 0.000000, 0.000000, 0.039231) 29 O ( 0.000000, 0.000000, 0.001975) 30 O ( 0.000000, 0.000000, 0.024933) 31 O ( 0.000000, 0.000000, -0.007649) 32 O ( 0.000000, 0.000000, -0.007649) 33 O ( 0.000000, 0.000000, -0.007414) 34 O ( 0.000000, 0.000000, -0.004639) 35 O ( 0.000000, 0.000000, -0.000986) 36 O ( 0.000000, 0.000000, -0.000993) 37 O ( 0.000000, 0.000000, 0.008558) 38 O ( 0.000000, 0.000000, 0.004200) 39 O ( 0.000000, 0.000000, -0.003756) 40 O ( 0.000000, 0.000000, -0.003709) 41 O ( 0.000000, 0.000000, 0.010193) 42 O ( 0.000000, 0.000000, 0.010169) 43 O ( 0.000000, 0.000000, 0.136829) 44 O ( 0.000000, 0.000000, 0.134736) 45 O ( 0.000000, 0.000000, 0.131772) 46 Ru ( 0.000000, 0.000000, -0.127668) 47 Ru ( 0.000000, 0.000000, 0.560759) 48 Ru ( 0.000000, 0.000000, -0.082319) 49 Ru ( 0.000000, 0.000000, -0.001607) 50 Ru ( 0.000000, 0.000000, 0.020706) 51 Ru ( 0.000000, 0.000000, -0.042280) 52 Ru ( 0.000000, 0.000000, -0.024356) 53 Ru ( 0.000000, 0.000000, -0.837047) 54 Ru ( 0.000000, 0.000000, -0.104675) 55 Ru ( 0.000000, 0.000000, 0.536718) 56 Ru ( 0.000000, 0.000000, -0.073986) 57 Ru ( 0.000000, 0.000000, 0.018370) 58 Ru ( 0.000000, 0.000000, 0.033561) 59 Ru ( 0.000000, 0.000000, -0.053024) 60 Ru ( 0.000000, 0.000000, -0.096833) 61 Ru ( 0.000000, 0.000000, 0.554496) 62 Ru ( 0.000000, 0.000000, -0.094823) 63 Ru ( 0.000000, 0.000000, 0.026703) 64 Ru ( 0.000000, 0.000000, -0.065107) 65 Ru ( 0.000000, 0.000000, 0.028942) 66 Ru ( 0.000000, 0.000000, -0.041469) 67 O ( 0.000000, 0.000000, -0.034377) 68 O ( 0.000000, 0.000000, -0.042815) 69 O ( 0.000000, 0.000000, 0.018667) 70 Ni ( 0.000000, 0.000000, 0.755831) 71 Ni ( 0.000000, 0.000000, 0.736996) 72 Ni ( 0.000000, 0.000000, 1.056971) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.341025 Potential: -538.939655 External: +0.000000 XC: -384.293424 Entropy (-ST): -1.634335 Local: +23.905909 -------------------------- Free energy: -514.620480 Extrapolated: -513.803312 Dipole-layer corrected work functions: 5.650869, 6.491337 eV Spin contamination: 2.661115 electrons Fermi level: -6.07110 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19670 0.25944 -6.07550 0.17033 0 338 -6.15395 0.23201 -6.00438 0.11304 0 339 -6.10490 0.19456 -5.99587 0.10677 0 340 -6.05743 0.15529 -5.97143 0.08986 1 337 -6.21668 0.27030 -6.03447 0.13648 1 338 -6.18750 0.25402 -5.99069 0.10304 1 339 -6.16613 0.24039 -5.95740 0.08096 1 340 -6.09611 0.18739 -5.95140 0.07734 No gap Forces in eV/Ang: 0 O -0.00015 0.01155 -0.34479 1 O 0.00007 -0.00919 0.42247 2 O -0.47645 -0.00394 -0.67010 3 O 0.47649 -0.00391 -0.67003 4 O -0.00026 -0.02852 0.01637 5 O -0.00110 0.09122 0.39299 6 O -0.02001 0.01532 -0.08022 7 O 0.01967 0.01483 -0.08178 8 O -0.00889 0.20341 -0.03697 9 O -0.00066 -0.03433 0.16161 10 O 0.03452 -0.01882 -0.08460 11 O -0.04097 -0.01941 -0.08729 12 O -0.00368 -0.08305 -0.22448 13 O -0.00990 0.07573 0.06279 14 O -0.00018 0.00178 -0.34625 15 O 0.00048 0.02052 0.42855 16 O -0.47263 -0.00038 -0.67018 17 O 0.47271 -0.00035 -0.67012 18 O 0.00070 0.00920 0.01116 19 O -0.00149 -0.12825 0.35232 20 O -0.05710 -0.02202 -0.05010 21 O 0.05671 -0.02229 -0.05223 22 O -0.00921 -0.16738 -0.00206 23 O 0.00545 0.01561 -0.09368 24 O -0.03731 0.06001 0.08109 25 O 0.04491 0.06289 0.09301 26 O 0.01046 0.00372 -0.23897 27 O 0.02152 -0.27992 0.17662 28 O -0.01375 -0.28230 0.17783 29 O -0.00002 -0.01218 -0.37490 30 O 0.00057 -0.01138 0.41478 31 O -0.47172 0.00440 -0.67275 32 O 0.47173 0.00432 -0.67268 33 O 0.00249 0.01268 -0.00054 34 O -0.00336 0.02360 0.67143 35 O -0.02587 0.00486 -0.04506 36 O 0.02563 0.00559 -0.04653 37 O -0.00073 0.04076 -0.04419 38 O 0.00264 -0.03202 0.25899 39 O -0.00389 -0.04923 0.05793 40 O 0.00347 -0.04966 0.06058 41 O -0.05759 0.12196 0.18762 42 O 0.06051 0.12108 0.19881 43 O 0.00005 0.00602 1.49637 44 O 0.00002 -0.00618 1.51265 45 O 0.00010 -0.00128 1.50107 46 Ru 0.00001 -0.00192 1.65859 47 Ru -0.00020 -0.00054 -2.45773 48 Ru -0.00048 0.05831 0.35647 49 Ru 0.00060 0.01298 -0.34055 50 Ru -0.00139 0.01303 -0.26356 51 Ru -0.00054 -0.17204 -0.36763 52 Ru -0.00321 -0.40420 0.15300 53 Ru -0.00067 0.12006 -0.00898 54 Ru 0.00000 0.00272 1.65783 55 Ru -0.00047 0.01494 -2.43048 56 Ru -0.00170 -0.05382 0.52308 57 Ru 0.00107 0.03336 -0.28695 58 Ru -0.00081 -0.06932 -0.29993 59 Ru -0.00007 0.17137 -0.36946 60 Ru -0.00001 -0.00103 1.66977 61 Ru -0.00024 -0.01306 -2.43747 62 Ru -0.00172 -0.00517 0.39145 63 Ru 0.00076 -0.04689 -0.29867 64 Ru 0.00021 0.03820 0.32902 65 Ru -0.00147 0.01036 0.01645 66 Ru 0.00603 0.43814 0.23714 67 O 0.03232 0.16558 -0.03301 68 O -0.00348 -0.19450 0.13616 69 O -0.00135 0.07232 0.07303 70 Ni -0.00331 0.03921 0.05408 71 Ni -0.00081 -0.01323 0.09990 72 Ni 0.00062 0.05841 -0.74427 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni 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 0.013279 20.161096 ( 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 -0.002312 0.078765 23.305766 ( 0.0000, 0.0000, 0.0000) 9 O 3.196399 0.000479 22.733552 ( 0.0000, 0.0000, 0.0000) 10 O 1.246561 1.548226 21.408339 ( 0.0000, 0.0000, 0.0000) 11 O 5.147042 1.548273 21.408200 ( 0.0000, 0.0000, 0.0000) 12 O -0.007237 0.044781 25.787547 ( 0.0000, 0.0000, 0.0000) 13 O 4.401730 1.550423 24.706096 ( 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 3.196694 3.103336 20.184308 ( 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 -0.002207 3.022459 23.308037 ( 0.0000, 0.0000, 0.0000) 23 O 3.195505 3.107799 22.607101 ( 0.0000, 0.0000, 0.0000) 24 O 1.236995 4.659598 21.413480 ( 0.0000, 0.0000, 0.0000) 25 O 5.155684 4.658894 21.413568 ( 0.0000, 0.0000, 0.0000) 26 O -0.007683 3.071671 25.789521 ( 0.0000, 0.0000, 0.0000) 27 O 4.428526 4.699370 24.668215 ( 0.0000, 0.0000, 0.0000) 28 O 1.958910 4.698098 24.665091 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196691 6.204044 20.167875 ( 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 -0.002683 6.212956 23.419169 ( 0.0000, 0.0000, 0.0000) 38 O 3.195926 6.213735 22.649735 ( 0.0000, 0.0000, 0.0000) 39 O 1.245276 7.775116 21.413208 ( 0.0000, 0.0000, 0.0000) 40 O 5.147448 7.775672 21.412662 ( 0.0000, 0.0000, 0.0000) 41 O 4.440306 7.722416 24.617584 ( 0.0000, 0.0000, 0.0000) 42 O 1.947905 7.726416 24.615175 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001000 -0.003724 21.435741 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196922 1.529739 21.469304 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194348 0.013636 24.875791 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003678 1.554980 24.726810 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001061 3.106837 21.437257 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196126 4.674077 21.455526 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001523 6.217229 21.457989 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196439 7.778873 21.448136 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193015 6.168944 24.932545 ( 0.0000, 0.0000, 0.0000) 67 O 3.184689 6.227068 26.616529 ( 0.0000, 0.0000, 0.0000) 68 O 3.198680 -0.075395 26.559252 ( 0.0000, 0.0000, 0.0000) 69 O 1.986747 1.549544 24.710484 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003682 7.818427 24.533225 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003776 4.630287 24.535608 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194174 3.135696 24.578781 ( 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 06:12:30 -2.06 +inf -514.437943 3 1 +3.0333 iter: 2 06:13:34 -1.78 -2.29 -561.020625 36 1 +0.1593 iter: 3 06:14:40 -1.91 -1.34 -513.842432 4 1 +2.4869 iter: 4 06:15:45 -2.54 -2.44 -513.913417 3 1 +3.0987 iter: 5 06:16:50 -3.20 -2.74 -513.878718 3 1 +3.1551 iter: 6 06:17:54 -3.67 -3.07 -513.859916 3 1 +3.2348 iter: 7 06:18:59 -4.05 -3.13 -513.857583 3 1 +3.2232 iter: 8 06:20:04 -4.48 -3.29 -513.861464 3 1 +3.2389 iter: 9 06:21:09 -4.85 -3.43 -513.856841 3 1 +3.2496 iter: 10 06:22:14 -4.90 -3.31 -513.864054 2 1 +3.2159 iter: 11 06:23:19 -5.30 -3.37 -513.861290 2 1 +3.2289 iter: 12 06:24:23 -5.63 -3.59 -513.859742 2 1 +3.2345 iter: 13 06:25:28 -5.43 -3.69 -513.860889 3 1 +3.2182 iter: 14 06:26:33 -5.34 -3.59 -513.860450 2 1 +3.2348 iter: 15 06:27:38 -5.77 -3.86 -513.859559 2 1 +3.2401 iter: 16 06:28:43 -6.35 -4.06 -513.860694 2 1 +3.2367 iter: 17 06:29:48 -6.40 -3.87 -513.859107 2 1 +3.2467 iter: 18 06:30:53 -6.68 -4.19 -513.860011 2 1 +3.2438 iter: 19 06:31:58 -6.88 -4.16 -513.859698 2 1 +3.2456 iter: 20 06:33:03 -6.72 -4.40 -513.859704 2 1 +3.2501 iter: 21 06:34:08 -6.59 -4.38 -513.859363 2 1 +3.2495 iter: 22 06:35:12 -7.27 -4.36 -513.859747 2 1 +3.2495 iter: 23 06:36:18 -7.61 -4.54 -513.859779 2 1 +3.2501 Converged after 23 iterations. Dipole moment: (-54.186920, -52.691066, -0.280497) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.246254) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003711) 1 O ( 0.000000, 0.000000, 0.026065) 2 O ( 0.000000, 0.000000, -0.008192) 3 O ( 0.000000, 0.000000, -0.008189) 4 O ( 0.000000, 0.000000, -0.015992) 5 O ( 0.000000, 0.000000, -0.004450) 6 O ( 0.000000, 0.000000, -0.000666) 7 O ( 0.000000, 0.000000, -0.000663) 8 O ( 0.000000, 0.000000, 0.095302) 9 O ( 0.000000, 0.000000, 0.005496) 10 O ( 0.000000, 0.000000, -0.000870) 11 O ( 0.000000, 0.000000, -0.000869) 12 O ( 0.000000, 0.000000, -0.150602) 13 O ( 0.000000, 0.000000, 0.019173) 14 O ( 0.000000, 0.000000, 0.003857) 15 O ( 0.000000, 0.000000, 0.023661) 16 O ( 0.000000, 0.000000, -0.006736) 17 O ( 0.000000, 0.000000, -0.006733) 18 O ( 0.000000, 0.000000, -0.008493) 19 O ( 0.000000, 0.000000, -0.005092) 20 O ( 0.000000, 0.000000, -0.001521) 21 O ( 0.000000, 0.000000, -0.001526) 22 O ( 0.000000, 0.000000, 0.092827) 23 O ( 0.000000, 0.000000, 0.053857) 24 O ( 0.000000, 0.000000, -0.005086) 25 O ( 0.000000, 0.000000, -0.005096) 26 O ( 0.000000, 0.000000, -0.141236) 27 O ( 0.000000, 0.000000, 0.040885) 28 O ( 0.000000, 0.000000, 0.040640) 29 O ( 0.000000, 0.000000, 0.001800) 30 O ( 0.000000, 0.000000, 0.024963) 31 O ( 0.000000, 0.000000, -0.007675) 32 O ( 0.000000, 0.000000, -0.007675) 33 O ( 0.000000, 0.000000, -0.008173) 34 O ( 0.000000, 0.000000, -0.004608) 35 O ( 0.000000, 0.000000, -0.000976) 36 O ( 0.000000, 0.000000, -0.000985) 37 O ( 0.000000, 0.000000, 0.009457) 38 O ( 0.000000, 0.000000, 0.004125) 39 O ( 0.000000, 0.000000, -0.003652) 40 O ( 0.000000, 0.000000, -0.003607) 41 O ( 0.000000, 0.000000, 0.010562) 42 O ( 0.000000, 0.000000, 0.010546) 43 O ( 0.000000, 0.000000, 0.136649) 44 O ( 0.000000, 0.000000, 0.134319) 45 O ( 0.000000, 0.000000, 0.131836) 46 Ru ( 0.000000, 0.000000, -0.127579) 47 Ru ( 0.000000, 0.000000, 0.558017) 48 Ru ( 0.000000, 0.000000, -0.080424) 49 Ru ( 0.000000, 0.000000, -0.001691) 50 Ru ( 0.000000, 0.000000, 0.016203) 51 Ru ( 0.000000, 0.000000, -0.059473) 52 Ru ( 0.000000, 0.000000, -0.023330) 53 Ru ( 0.000000, 0.000000, -0.817282) 54 Ru ( 0.000000, 0.000000, -0.103013) 55 Ru ( 0.000000, 0.000000, 0.535208) 56 Ru ( 0.000000, 0.000000, -0.072258) 57 Ru ( 0.000000, 0.000000, 0.016744) 58 Ru ( 0.000000, 0.000000, 0.035526) 59 Ru ( 0.000000, 0.000000, -0.068791) 60 Ru ( 0.000000, 0.000000, -0.097712) 61 Ru ( 0.000000, 0.000000, 0.556569) 62 Ru ( 0.000000, 0.000000, -0.093449) 63 Ru ( 0.000000, 0.000000, 0.025706) 64 Ru ( 0.000000, 0.000000, -0.051615) 65 Ru ( 0.000000, 0.000000, 0.032960) 66 Ru ( 0.000000, 0.000000, -0.044057) 67 O ( 0.000000, 0.000000, -0.036997) 68 O ( 0.000000, 0.000000, -0.041841) 69 O ( 0.000000, 0.000000, 0.019399) 70 Ni ( 0.000000, 0.000000, 0.743978) 71 Ni ( 0.000000, 0.000000, 0.727188) 72 Ni ( 0.000000, 0.000000, 1.057886) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.877008 Potential: -539.398425 External: +0.000000 XC: -384.429607 Entropy (-ST): -1.630169 Local: +23.906329 -------------------------- Free energy: -514.674864 Extrapolated: -513.859779 Dipole-layer corrected work functions: 5.651137, 6.502139 eV Spin contamination: 2.628625 electrons Fermi level: -6.07664 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19763 0.25676 -6.08065 0.17001 0 338 -6.16354 0.23485 -6.01136 0.11412 0 339 -6.10602 0.19098 -6.00179 0.10705 0 340 -6.06166 0.15421 -5.97622 0.08937 1 337 -6.22262 0.27050 -6.04111 0.13737 1 338 -6.19892 0.25752 -5.99481 0.10204 1 339 -6.17387 0.24186 -5.96418 0.08172 1 340 -6.10140 0.18719 -5.95713 0.07745 No gap Forces in eV/Ang: 0 O -0.00016 0.01067 -0.34412 1 O 0.00008 -0.00771 0.42591 2 O -0.47614 -0.00417 -0.67038 3 O 0.47618 -0.00414 -0.67030 4 O -0.00030 -0.06539 0.00566 5 O -0.00110 0.08446 0.37347 6 O -0.02132 0.01781 -0.07636 7 O 0.02096 0.01736 -0.07791 8 O -0.00676 0.14677 0.02360 9 O -0.00313 -0.02429 0.13208 10 O 0.03262 -0.02484 -0.11371 11 O -0.04044 -0.02490 -0.11807 12 O 0.00242 -0.05689 -0.21632 13 O -0.00267 0.06487 0.02160 14 O -0.00018 0.00318 -0.34562 15 O 0.00048 0.02030 0.42443 16 O -0.47279 -0.00032 -0.67035 17 O 0.47287 -0.00028 -0.67029 18 O 0.00169 0.01394 -0.06297 19 O -0.00154 -0.12135 0.33155 20 O -0.05694 -0.02488 -0.04847 21 O 0.05658 -0.02514 -0.05062 22 O -0.00555 -0.12431 0.05916 23 O 0.00290 -0.00599 -0.03584 24 O -0.01521 0.04902 0.06766 25 O 0.02107 0.05397 0.07776 26 O 0.02538 -0.04628 -0.21304 27 O -0.02047 -0.26805 0.10384 28 O 0.03224 -0.25390 0.09122 29 O -0.00002 -0.01228 -0.37415 30 O 0.00053 -0.01212 0.41525 31 O -0.47212 0.00456 -0.67305 32 O 0.47213 0.00448 -0.67298 33 O 0.00319 0.05107 0.00168 34 O -0.00357 0.02555 0.68937 35 O -0.02406 0.00528 -0.04260 36 O 0.02380 0.00601 -0.04405 37 O 0.00078 0.05536 -0.16583 38 O 0.00730 -0.02296 0.25462 39 O 0.00147 -0.04220 0.06061 40 O -0.00009 -0.04329 0.06324 41 O -0.08388 0.14497 0.14843 42 O 0.09816 0.14158 0.16082 43 O 0.00004 0.00504 1.49581 44 O 0.00002 -0.00582 1.51164 45 O 0.00010 -0.00060 1.49985 46 Ru 0.00002 -0.00181 1.65782 47 Ru -0.00020 0.00111 -2.45538 48 Ru -0.00046 0.05717 0.33036 49 Ru 0.00054 0.01207 -0.35825 50 Ru -0.00179 0.01040 -0.23139 51 Ru -0.00102 -0.10513 -0.32963 52 Ru -0.00287 -0.37595 0.14890 53 Ru -0.00155 0.09202 -0.03802 54 Ru 0.00000 0.00276 1.65668 55 Ru -0.00046 0.01340 -2.42913 56 Ru -0.00171 -0.05556 0.51752 57 Ru 0.00110 0.05223 -0.28332 58 Ru -0.00080 -0.05396 -0.25724 59 Ru 0.00112 0.11625 -0.31785 60 Ru -0.00002 -0.00131 1.66952 61 Ru -0.00023 -0.01331 -2.44188 62 Ru -0.00160 -0.00386 0.36476 63 Ru 0.00081 -0.06624 -0.29650 64 Ru 0.00102 0.02902 0.29596 65 Ru -0.00086 -0.00385 0.05277 66 Ru 0.00819 0.35953 0.20269 67 O 0.01068 0.16309 0.01447 68 O -0.00307 -0.19946 0.14781 69 O 0.00210 0.06003 0.00737 70 Ni -0.00287 -0.02856 0.10113 71 Ni -0.00057 0.05156 0.13741 72 Ni 0.00392 0.02019 -0.42819 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi 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 3.197215 0.012835 20.160708 ( 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 -0.002546 0.089180 23.300396 ( 0.0000, 0.0000, 0.0000) 9 O 3.196330 -0.000643 22.737874 ( 0.0000, 0.0000, 0.0000) 10 O 1.247622 1.547315 21.404593 ( 0.0000, 0.0000, 0.0000) 11 O 5.145751 1.547340 21.404343 ( 0.0000, 0.0000, 0.0000) 12 O -0.007291 0.040466 25.779884 ( 0.0000, 0.0000, 0.0000) 13 O 4.401148 1.551521 24.711715 ( 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 3.196719 3.103768 20.184696 ( 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 -0.002400 3.012552 23.303942 ( 0.0000, 0.0000, 0.0000) 23 O 3.195651 3.108526 22.593786 ( 0.0000, 0.0000, 0.0000) 24 O 1.235664 4.661732 21.415523 ( 0.0000, 0.0000, 0.0000) 25 O 5.157178 4.661155 21.415955 ( 0.0000, 0.0000, 0.0000) 26 O -0.007173 3.074832 25.782453 ( 0.0000, 0.0000, 0.0000) 27 O 4.430058 4.693666 24.681302 ( 0.0000, 0.0000, 0.0000) 28 O 1.957770 4.692638 24.677875 ( 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 3.196746 6.203980 20.166651 ( 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 -0.002551 6.214029 23.428534 ( 0.0000, 0.0000, 0.0000) 38 O 3.196102 6.212959 22.657457 ( 0.0000, 0.0000, 0.0000) 39 O 1.245280 7.773431 21.414929 ( 0.0000, 0.0000, 0.0000) 40 O 5.147436 7.773959 21.414480 ( 0.0000, 0.0000, 0.0000) 41 O 4.441846 7.724791 24.625417 ( 0.0000, 0.0000, 0.0000) 42 O 1.946707 7.728791 24.623349 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001061 -0.003383 21.430069 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196890 1.525175 21.463019 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194285 0.011251 24.881539 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003734 1.557248 24.724215 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001097 3.105340 21.431282 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196141 4.678620 21.449411 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001526 6.217993 21.465834 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196395 7.778801 21.449773 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193192 6.171650 24.936170 ( 0.0000, 0.0000, 0.0000) 67 O 3.185367 6.233894 26.618966 ( 0.0000, 0.0000, 0.0000) 68 O 3.198551 -0.083558 26.564477 ( 0.0000, 0.0000, 0.0000) 69 O 1.987224 1.550594 24.716113 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003765 7.827154 24.531068 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003788 4.624224 24.534756 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194335 3.135489 24.538782 ( 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 06:38:37 -2.01 +inf -514.832185 3 1 +3.0006 iter: 2 06:39:42 -1.57 -2.18 -586.551346 34 1 +0.1688 iter: 3 06:40:47 -1.74 -1.28 -513.888811 36 1 +2.6166 iter: 4 06:41:52 -2.36 -2.46 -513.945314 3 1 +3.2121 iter: 5 06:42:57 -3.06 -2.73 -513.909329 3 1 +3.2324 iter: 6 06:44:01 -3.59 -3.13 -513.900244 3 1 +3.2813 iter: 7 06:45:06 -3.95 -3.05 -513.895052 3 1 +3.2567 iter: 8 06:46:11 -4.28 -3.15 -513.904315 3 1 +3.2562 iter: 9 06:47:15 -4.71 -3.35 -513.895532 3 1 +3.2812 iter: 10 06:48:20 -4.93 -3.22 -513.901549 2 1 +3.2363 iter: 11 06:49:24 -5.11 -3.34 -513.899973 2 1 +3.2479 iter: 12 06:50:29 -5.24 -3.52 -513.899040 2 1 +3.2573 iter: 13 06:51:33 -5.32 -3.63 -513.897706 2 1 +3.2542 iter: 14 06:52:38 -5.38 -3.75 -513.898291 2 1 +3.2674 iter: 15 06:53:43 -5.49 -3.95 -513.895767 2 1 +3.2971 iter: 16 06:54:48 -5.65 -3.46 -513.898741 2 1 +3.2734 iter: 17 06:55:52 -6.31 -3.90 -513.898538 2 1 +3.2697 iter: 18 06:56:57 -6.54 -3.98 -513.897864 2 1 +3.2722 iter: 19 06:58:02 -6.56 -4.17 -513.897454 2 1 +3.2766 iter: 20 06:59:06 -6.79 -4.32 -513.898137 2 1 +3.2775 iter: 21 07:00:12 -6.77 -4.35 -513.898185 2 1 +3.2739 iter: 22 07:01:17 -6.77 -4.29 -513.897416 2 1 +3.2825 iter: 23 07:02:21 -7.05 -4.20 -513.897769 2 1 +3.2822 iter: 24 07:03:26 -7.07 -4.52 -513.897969 2 1 +3.2824 iter: 25 07:04:31 -7.61 -4.75 -513.897985 2 1 +3.2825 Converged after 25 iterations. Dipole moment: (-54.189697, -51.893565, -0.283830) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.277994) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003483) 1 O ( 0.000000, 0.000000, 0.026173) 2 O ( 0.000000, 0.000000, -0.008168) 3 O ( 0.000000, 0.000000, -0.008164) 4 O ( 0.000000, 0.000000, -0.016476) 5 O ( 0.000000, 0.000000, -0.004281) 6 O ( 0.000000, 0.000000, -0.000659) 7 O ( 0.000000, 0.000000, -0.000657) 8 O ( 0.000000, 0.000000, 0.094309) 9 O ( 0.000000, 0.000000, 0.004632) 10 O ( 0.000000, 0.000000, -0.000900) 11 O ( 0.000000, 0.000000, -0.000894) 12 O ( 0.000000, 0.000000, -0.140813) 13 O ( 0.000000, 0.000000, 0.020296) 14 O ( 0.000000, 0.000000, 0.003725) 15 O ( 0.000000, 0.000000, 0.023666) 16 O ( 0.000000, 0.000000, -0.006774) 17 O ( 0.000000, 0.000000, -0.006771) 18 O ( 0.000000, 0.000000, -0.008663) 19 O ( 0.000000, 0.000000, -0.004656) 20 O ( 0.000000, 0.000000, -0.001493) 21 O ( 0.000000, 0.000000, -0.001497) 22 O ( 0.000000, 0.000000, 0.090151) 23 O ( 0.000000, 0.000000, 0.051150) 24 O ( 0.000000, 0.000000, -0.004952) 25 O ( 0.000000, 0.000000, -0.004959) 26 O ( 0.000000, 0.000000, -0.133477) 27 O ( 0.000000, 0.000000, 0.042781) 28 O ( 0.000000, 0.000000, 0.042503) 29 O ( 0.000000, 0.000000, 0.001562) 30 O ( 0.000000, 0.000000, 0.025021) 31 O ( 0.000000, 0.000000, -0.007770) 32 O ( 0.000000, 0.000000, -0.007770) 33 O ( 0.000000, 0.000000, -0.008978) 34 O ( 0.000000, 0.000000, -0.004567) 35 O ( 0.000000, 0.000000, -0.000950) 36 O ( 0.000000, 0.000000, -0.000962) 37 O ( 0.000000, 0.000000, 0.010742) 38 O ( 0.000000, 0.000000, 0.004142) 39 O ( 0.000000, 0.000000, -0.003496) 40 O ( 0.000000, 0.000000, -0.003458) 41 O ( 0.000000, 0.000000, 0.011156) 42 O ( 0.000000, 0.000000, 0.011134) 43 O ( 0.000000, 0.000000, 0.137253) 44 O ( 0.000000, 0.000000, 0.134700) 45 O ( 0.000000, 0.000000, 0.132721) 46 Ru ( 0.000000, 0.000000, -0.128352) 47 Ru ( 0.000000, 0.000000, 0.557875) 48 Ru ( 0.000000, 0.000000, -0.078396) 49 Ru ( 0.000000, 0.000000, -0.001621) 50 Ru ( 0.000000, 0.000000, 0.011353) 51 Ru ( 0.000000, 0.000000, -0.074537) 52 Ru ( 0.000000, 0.000000, -0.021794) 53 Ru ( 0.000000, 0.000000, -0.788488) 54 Ru ( 0.000000, 0.000000, -0.102001) 55 Ru ( 0.000000, 0.000000, 0.536492) 56 Ru ( 0.000000, 0.000000, -0.070439) 57 Ru ( 0.000000, 0.000000, 0.015366) 58 Ru ( 0.000000, 0.000000, 0.036686) 59 Ru ( 0.000000, 0.000000, -0.083989) 60 Ru ( 0.000000, 0.000000, -0.099916) 61 Ru ( 0.000000, 0.000000, 0.561047) 62 Ru ( 0.000000, 0.000000, -0.092006) 63 Ru ( 0.000000, 0.000000, 0.024742) 64 Ru ( 0.000000, 0.000000, -0.036751) 65 Ru ( 0.000000, 0.000000, 0.035372) 66 Ru ( 0.000000, 0.000000, -0.046394) 67 O ( 0.000000, 0.000000, -0.039396) 68 O ( 0.000000, 0.000000, -0.040219) 69 O ( 0.000000, 0.000000, 0.020482) 70 Ni ( 0.000000, 0.000000, 0.734845) 71 Ni ( 0.000000, 0.000000, 0.716478) 72 Ni ( 0.000000, 0.000000, 1.062832) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.294332 Potential: -539.759182 External: +0.000000 XC: -384.527303 Entropy (-ST): -1.627384 Local: +23.907860 -------------------------- Free energy: -514.711677 Extrapolated: -513.897985 Dipole-layer corrected work functions: 5.650510, 6.511627 eV Spin contamination: 2.579028 electrons Fermi level: -6.08107 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19854 0.25467 -6.08357 0.16875 0 338 -6.17258 0.23802 -6.01555 0.11394 0 339 -6.10767 0.18871 -6.00611 0.10697 0 340 -6.06653 0.15457 -5.98020 0.08908 1 337 -6.22803 0.27100 -6.04640 0.13806 1 338 -6.21007 0.26138 -5.99638 0.10003 1 339 -6.18083 0.24353 -5.96890 0.08190 1 340 -6.10596 0.18730 -5.96123 0.07725 No gap Forces in eV/Ang: 0 O -0.00016 0.01104 -0.34281 1 O 0.00009 -0.00576 0.42764 2 O -0.47568 -0.00436 -0.67001 3 O 0.47573 -0.00433 -0.66993 4 O -0.00029 -0.10976 -0.00931 5 O -0.00117 0.07563 0.34377 6 O -0.02237 0.01919 -0.07130 7 O 0.02199 0.01879 -0.07282 8 O -0.00485 0.09163 0.05978 9 O -0.00219 -0.00825 0.08466 10 O 0.03081 -0.02809 -0.14657 11 O -0.03895 -0.02795 -0.15290 12 O 0.01360 -0.00278 -0.16843 13 O -0.00763 0.03333 -0.02896 14 O -0.00017 0.00359 -0.34452 15 O 0.00047 0.01990 0.41786 16 O -0.47270 -0.00035 -0.66981 17 O 0.47279 -0.00032 -0.66975 18 O 0.00183 0.01658 -0.12754 19 O -0.00162 -0.11257 0.30074 20 O -0.05602 -0.02658 -0.04630 21 O 0.05571 -0.02681 -0.04842 22 O -0.00163 -0.04087 0.07408 23 O 0.01377 -0.02349 -0.10572 24 O 0.00659 0.03067 0.04970 25 O -0.00683 0.03403 0.05368 26 O 0.02669 -0.09005 -0.15371 27 O -0.03764 -0.16308 0.02490 28 O 0.06635 -0.16071 0.04621 29 O -0.00003 -0.01264 -0.37181 30 O 0.00047 -0.01287 0.41514 31 O -0.47222 0.00476 -0.67255 32 O 0.47223 0.00468 -0.67249 33 O 0.00315 0.09353 0.00011 34 O -0.00371 0.02749 0.71339 35 O -0.02142 0.00559 -0.04116 36 O 0.02115 0.00630 -0.04257 37 O 0.00066 0.04543 -0.25122 38 O 0.00135 -0.00528 0.17480 39 O 0.00584 -0.02809 0.05721 40 O -0.00240 -0.03063 0.06020 41 O -0.11636 0.14661 0.08923 42 O 0.12872 0.13630 0.08127 43 O 0.00003 0.00383 1.49794 44 O 0.00003 -0.00536 1.51347 45 O 0.00010 0.00030 1.50156 46 Ru 0.00002 -0.00137 1.65715 47 Ru -0.00021 0.00289 -2.45175 48 Ru -0.00042 0.05195 0.30413 49 Ru 0.00050 0.01111 -0.37817 50 Ru -0.00163 0.00573 -0.17070 51 Ru -0.00210 -0.04420 -0.25506 52 Ru -0.00105 -0.29031 0.14820 53 Ru -0.00136 0.05265 -0.07871 54 Ru -0.00000 0.00266 1.65594 55 Ru -0.00044 0.01130 -2.42674 56 Ru -0.00165 -0.05649 0.50411 57 Ru 0.00108 0.07755 -0.27976 58 Ru -0.00071 -0.03649 -0.18040 59 Ru 0.00236 0.06371 -0.22568 60 Ru -0.00002 -0.00178 1.66893 61 Ru -0.00021 -0.01328 -2.44484 62 Ru -0.00144 -0.00016 0.33797 63 Ru 0.00082 -0.09205 -0.29308 64 Ru 0.00171 0.01538 0.23964 65 Ru 0.00015 -0.01670 0.09300 66 Ru 0.01026 0.23028 0.16151 67 O -0.01705 0.16297 0.06563 68 O -0.00131 -0.18533 0.14978 69 O 0.00975 0.03445 -0.04487 70 Ni 0.00009 -0.08065 0.13552 71 Ni 0.00074 0.10440 0.15644 72 Ni 0.00041 0.02790 -0.05261 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi 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 3.197192 0.010306 20.159994 ( 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 -0.002810 0.099617 23.296519 ( 0.0000, 0.0000, 0.0000) 9 O 3.196245 -0.001610 22.742503 ( 0.0000, 0.0000, 0.0000) 10 O 1.249030 1.546011 21.398550 ( 0.0000, 0.0000, 0.0000) 11 O 5.144007 1.546019 21.398082 ( 0.0000, 0.0000, 0.0000) 12 O -0.007010 0.037013 25.770886 ( 0.0000, 0.0000, 0.0000) 13 O 4.400439 1.552590 24.716041 ( 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 3.196772 3.104450 20.182415 ( 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 -0.002554 3.003644 23.301203 ( 0.0000, 0.0000, 0.0000) 23 O 3.196119 3.108662 22.578658 ( 0.0000, 0.0000, 0.0000) 24 O 1.234785 4.663941 21.417902 ( 0.0000, 0.0000, 0.0000) 25 O 5.158131 4.663513 21.418637 ( 0.0000, 0.0000, 0.0000) 26 O -0.006293 3.076051 25.774400 ( 0.0000, 0.0000, 0.0000) 27 O 4.430751 4.687405 24.693083 ( 0.0000, 0.0000, 0.0000) 28 O 1.958068 4.686504 24.690097 ( 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 3.196841 6.205781 20.165452 ( 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 -0.002423 6.215547 23.432976 ( 0.0000, 0.0000, 0.0000) 38 O 3.196214 6.212383 22.666167 ( 0.0000, 0.0000, 0.0000) 39 O 1.245427 7.771629 21.417311 ( 0.0000, 0.0000, 0.0000) 40 O 5.147356 7.772075 21.417001 ( 0.0000, 0.0000, 0.0000) 41 O 4.441320 7.729089 24.633338 ( 0.0000, 0.0000, 0.0000) 42 O 1.947712 7.732860 24.631222 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001140 -0.003039 21.423178 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196817 1.521082 21.454598 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194233 0.006254 24.889040 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003805 1.559579 24.720091 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001139 3.103661 21.424194 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196203 4.683078 21.441793 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001495 6.218740 21.475808 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196368 7.778319 21.453182 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193528 6.175510 24.941219 ( 0.0000, 0.0000, 0.0000) 67 O 3.185405 6.242653 26.622948 ( 0.0000, 0.0000, 0.0000) 68 O 3.198432 -0.093707 26.571567 ( 0.0000, 0.0000, 0.0000) 69 O 1.987913 1.551711 24.720185 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003806 7.833719 24.531309 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003772 4.620557 24.536323 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194449 3.135733 24.504898 ( 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 07:06:51 -1.99 +inf -514.421488 3 1 +3.1808 iter: 2 07:07:56 -1.81 -2.33 -555.753180 3 1 +0.2660 iter: 3 07:09:01 -1.94 -1.35 -513.901577 4 1 +2.5712 iter: 4 07:10:05 -2.58 -2.47 -513.989039 3 1 +3.2123 iter: 5 07:11:10 -3.25 -2.70 -513.935044 3 1 +3.2629 iter: 6 07:12:15 -3.70 -3.09 -513.920919 3 1 +3.3151 iter: 7 07:13:19 -4.04 -3.13 -513.921949 3 1 +3.2973 iter: 8 07:14:24 -4.56 -3.28 -513.921384 3 1 +3.3122 iter: 9 07:15:28 -4.80 -3.39 -513.918268 2 1 +3.3295 iter: 10 07:16:33 -4.87 -3.27 -513.927758 2 1 +3.2768 iter: 11 07:17:38 -5.16 -3.23 -513.925934 3 1 +3.2968 iter: 12 07:18:42 -5.67 -3.38 -513.923336 2 1 +3.2938 iter: 13 07:19:48 -5.29 -3.43 -513.917931 2 1 +3.3169 iter: 14 07:20:52 -5.11 -3.72 -513.925651 2 1 +3.3114 iter: 15 07:21:57 -5.54 -3.49 -513.922205 2 1 +3.3191 iter: 16 07:23:01 -5.84 -3.77 -513.919326 2 1 +3.3293 iter: 17 07:24:06 -6.33 -4.07 -513.920154 2 1 +3.3302 iter: 18 07:25:10 -6.70 -4.23 -513.920734 2 1 +3.3299 iter: 19 07:26:15 -6.76 -4.17 -513.919930 2 1 +3.3340 iter: 20 07:27:20 -6.57 -4.24 -513.919652 2 1 +3.3414 iter: 21 07:28:24 -6.61 -4.09 -513.920778 2 1 +3.3366 iter: 22 07:29:29 -6.93 -4.42 -513.920469 2 1 +3.3425 iter: 23 07:30:33 -7.46 -4.49 -513.920447 2 1 +3.3430 Converged after 23 iterations. Dipole moment: (-54.233353, -50.629527, -0.284873) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.335398) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003212) 1 O ( 0.000000, 0.000000, 0.026286) 2 O ( 0.000000, 0.000000, -0.008194) 3 O ( 0.000000, 0.000000, -0.008190) 4 O ( 0.000000, 0.000000, -0.016756) 5 O ( 0.000000, 0.000000, -0.004103) 6 O ( 0.000000, 0.000000, -0.000638) 7 O ( 0.000000, 0.000000, -0.000637) 8 O ( 0.000000, 0.000000, 0.093873) 9 O ( 0.000000, 0.000000, 0.004103) 10 O ( 0.000000, 0.000000, -0.000947) 11 O ( 0.000000, 0.000000, -0.000934) 12 O ( 0.000000, 0.000000, -0.128255) 13 O ( 0.000000, 0.000000, 0.021233) 14 O ( 0.000000, 0.000000, 0.003532) 15 O ( 0.000000, 0.000000, 0.023763) 16 O ( 0.000000, 0.000000, -0.006871) 17 O ( 0.000000, 0.000000, -0.006869) 18 O ( 0.000000, 0.000000, -0.008850) 19 O ( 0.000000, 0.000000, -0.004229) 20 O ( 0.000000, 0.000000, -0.001458) 21 O ( 0.000000, 0.000000, -0.001460) 22 O ( 0.000000, 0.000000, 0.088237) 23 O ( 0.000000, 0.000000, 0.049346) 24 O ( 0.000000, 0.000000, -0.004772) 25 O ( 0.000000, 0.000000, -0.004773) 26 O ( 0.000000, 0.000000, -0.123937) 27 O ( 0.000000, 0.000000, 0.044087) 28 O ( 0.000000, 0.000000, 0.043802) 29 O ( 0.000000, 0.000000, 0.001260) 30 O ( 0.000000, 0.000000, 0.025112) 31 O ( 0.000000, 0.000000, -0.007934) 32 O ( 0.000000, 0.000000, -0.007933) 33 O ( 0.000000, 0.000000, -0.009734) 34 O ( 0.000000, 0.000000, -0.004544) 35 O ( 0.000000, 0.000000, -0.000916) 36 O ( 0.000000, 0.000000, -0.000930) 37 O ( 0.000000, 0.000000, 0.012049) 38 O ( 0.000000, 0.000000, 0.004212) 39 O ( 0.000000, 0.000000, -0.003353) 40 O ( 0.000000, 0.000000, -0.003326) 41 O ( 0.000000, 0.000000, 0.011651) 42 O ( 0.000000, 0.000000, 0.011596) 43 O ( 0.000000, 0.000000, 0.137375) 44 O ( 0.000000, 0.000000, 0.134697) 45 O ( 0.000000, 0.000000, 0.133079) 46 Ru ( 0.000000, 0.000000, -0.129650) 47 Ru ( 0.000000, 0.000000, 0.557183) 48 Ru ( 0.000000, 0.000000, -0.076403) 49 Ru ( 0.000000, 0.000000, -0.001145) 50 Ru ( 0.000000, 0.000000, 0.005982) 51 Ru ( 0.000000, 0.000000, -0.085367) 52 Ru ( 0.000000, 0.000000, -0.020334) 53 Ru ( 0.000000, 0.000000, -0.751243) 54 Ru ( 0.000000, 0.000000, -0.101777) 55 Ru ( 0.000000, 0.000000, 0.537125) 56 Ru ( 0.000000, 0.000000, -0.068364) 57 Ru ( 0.000000, 0.000000, 0.014673) 58 Ru ( 0.000000, 0.000000, 0.035370) 59 Ru ( 0.000000, 0.000000, -0.096543) 60 Ru ( 0.000000, 0.000000, -0.103055) 61 Ru ( 0.000000, 0.000000, 0.563502) 62 Ru ( 0.000000, 0.000000, -0.090706) 63 Ru ( 0.000000, 0.000000, 0.024149) 64 Ru ( 0.000000, 0.000000, -0.024011) 65 Ru ( 0.000000, 0.000000, 0.035664) 66 Ru ( 0.000000, 0.000000, -0.047116) 67 O ( 0.000000, 0.000000, -0.040323) 68 O ( 0.000000, 0.000000, -0.038385) 69 O ( 0.000000, 0.000000, 0.021424) 70 Ni ( 0.000000, 0.000000, 0.731275) 71 Ni ( 0.000000, 0.000000, 0.709303) 72 Ni ( 0.000000, 0.000000, 1.067820) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.633098 Potential: -540.052658 External: +0.000000 XC: -384.591690 Entropy (-ST): -1.626969 Local: +23.904287 -------------------------- Free energy: -514.733931 Extrapolated: -513.920447 Dipole-layer corrected work functions: 5.650665, 6.514944 eV Spin contamination: 2.511124 electrons Fermi level: -6.08280 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19774 0.25313 -6.08293 0.16677 0 338 -6.17816 0.24061 -6.01503 0.11225 0 339 -6.11000 0.18919 -6.00750 0.10672 0 340 -6.06880 0.15501 -5.98128 0.08865 1 337 -6.23193 0.27209 -6.04896 0.13873 1 338 -6.21777 0.26469 -5.99440 0.09745 1 339 -6.18497 0.24510 -5.96942 0.08115 1 340 -6.10728 0.18696 -5.96210 0.07674 No gap Forces in eV/Ang: 0 O -0.00015 0.01237 -0.34236 1 O 0.00009 -0.00313 0.42786 2 O -0.47488 -0.00461 -0.67054 3 O 0.47492 -0.00458 -0.67046 4 O -0.00008 -0.14503 -0.02295 5 O -0.00126 0.06403 0.30253 6 O -0.02380 0.01817 -0.06592 7 O 0.02341 0.01784 -0.06735 8 O -0.00229 0.02375 0.02117 9 O -0.00021 0.01196 0.03891 10 O 0.02320 -0.02178 -0.17102 11 O -0.02878 -0.02102 -0.17738 12 O 0.00793 0.03867 -0.09710 13 O -0.01520 -0.01471 -0.05875 14 O -0.00016 0.00295 -0.34400 15 O 0.00045 0.01949 0.41014 16 O -0.47204 -0.00034 -0.67006 17 O 0.47213 -0.00033 -0.67001 18 O 0.00031 0.01647 -0.15940 19 O -0.00175 -0.10240 0.25999 20 O -0.05482 -0.02587 -0.04499 21 O 0.05456 -0.02604 -0.04705 22 O -0.00328 0.03659 0.00948 23 O -0.00258 -0.03093 -0.04105 24 O 0.01766 0.01169 0.03348 25 O -0.02127 0.01416 0.03085 26 O 0.01953 -0.08524 -0.06317 27 O -0.05744 -0.08676 -0.04506 28 O 0.06221 -0.08688 -0.04875 29 O -0.00004 -0.01307 -0.36981 30 O 0.00039 -0.01387 0.41493 31 O -0.47170 0.00496 -0.67281 32 O 0.47171 0.00488 -0.67275 33 O 0.00224 0.12195 -0.00738 34 O -0.00371 0.02957 0.74244 35 O -0.01789 0.00574 -0.04341 36 O 0.01762 0.00635 -0.04475 37 O -0.00098 0.03178 -0.22850 38 O -0.00511 -0.01083 0.07492 39 O 0.00776 -0.00976 0.04936 40 O -0.00336 -0.01390 0.05147 41 O -0.10802 0.10104 0.04378 42 O 0.10762 0.09789 0.02851 43 O 0.00001 0.00240 1.49810 44 O 0.00004 -0.00485 1.51294 45 O 0.00010 0.00150 1.50140 46 Ru 0.00002 -0.00087 1.65636 47 Ru -0.00023 0.00457 -2.45085 48 Ru -0.00033 0.03815 0.27713 49 Ru 0.00046 0.01066 -0.40196 50 Ru -0.00140 -0.00175 -0.07378 51 Ru -0.00240 0.00114 -0.14394 52 Ru 0.00118 -0.11896 0.12892 53 Ru -0.00030 0.00108 -0.13401 54 Ru -0.00000 0.00244 1.65504 55 Ru -0.00042 0.00877 -2.42724 56 Ru -0.00156 -0.05652 0.47186 57 Ru 0.00101 0.10910 -0.27891 58 Ru -0.00144 -0.01098 -0.06730 59 Ru 0.00302 0.01420 -0.10762 60 Ru -0.00002 -0.00221 1.66791 61 Ru -0.00017 -0.01291 -2.44940 62 Ru -0.00118 0.01001 0.31040 63 Ru 0.00081 -0.12452 -0.29044 64 Ru 0.00193 -0.00566 0.13187 65 Ru 0.00091 -0.01955 0.11429 66 Ru 0.01144 0.05995 0.10514 67 O -0.01717 0.15074 0.09684 68 O -0.00168 -0.11216 0.15856 69 O 0.01664 -0.01395 -0.07421 70 Ni 0.00393 -0.10012 0.13471 71 Ni 0.00562 0.13183 0.14096 72 Ni -0.00009 0.02602 0.19138 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi 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 3.197182 0.006568 20.159263 ( 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 -0.002951 0.104043 23.295278 ( 0.0000, 0.0000, 0.0000) 9 O 3.196210 -0.001735 22.744966 ( 0.0000, 0.0000, 0.0000) 10 O 1.250000 1.545103 21.392960 ( 0.0000, 0.0000, 0.0000) 11 O 5.142806 1.545120 21.392289 ( 0.0000, 0.0000, 0.0000) 12 O -0.006766 0.036415 25.765649 ( 0.0000, 0.0000, 0.0000) 13 O 4.399879 1.552656 24.716635 ( 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 3.196797 3.105027 20.178500 ( 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 -0.002680 3.000931 23.300159 ( 0.0000, 0.0000, 0.0000) 23 O 3.196218 3.108135 22.572074 ( 0.0000, 0.0000, 0.0000) 24 O 1.234786 4.664997 21.419428 ( 0.0000, 0.0000, 0.0000) 25 O 5.158088 4.664674 21.420224 ( 0.0000, 0.0000, 0.0000) 26 O -0.005590 3.074976 25.770205 ( 0.0000, 0.0000, 0.0000) 27 O 4.429916 4.683440 24.696776 ( 0.0000, 0.0000, 0.0000) 28 O 1.959335 4.682600 24.693829 ( 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 3.196919 6.208795 20.164828 ( 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 -0.002395 6.216714 23.430596 ( 0.0000, 0.0000, 0.0000) 38 O 3.196157 6.211939 22.670840 ( 0.0000, 0.0000, 0.0000) 39 O 1.245633 7.770769 21.419151 ( 0.0000, 0.0000, 0.0000) 40 O 5.147260 7.771104 21.418933 ( 0.0000, 0.0000, 0.0000) 41 O 4.439149 7.732571 24.637213 ( 0.0000, 0.0000, 0.0000) 42 O 1.950047 7.736212 24.634793 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001197 -0.002948 21.419278 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196743 1.519583 21.448828 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194238 0.002413 24.894345 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003838 1.560424 24.715886 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001184 3.102846 21.420368 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196285 4.684998 21.437022 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001446 6.218891 21.481983 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196375 7.777761 21.456681 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193874 6.177812 24.945046 ( 0.0000, 0.0000, 0.0000) 67 O 3.185106 6.248876 26.626367 ( 0.0000, 0.0000, 0.0000) 68 O 3.198353 -0.099657 26.577321 ( 0.0000, 0.0000, 0.0000) 69 O 1.988500 1.551808 24.720373 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003743 7.834450 24.533879 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003654 4.621582 24.539508 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194495 3.136271 24.495446 ( 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 07:32:52 -2.54 +inf -514.189732 2 1 +3.1733 iter: 2 07:33:57 -2.14 -2.45 -538.438446 3 1 +1.8096 iter: 3 07:35:02 -2.20 -1.42 -513.774986 3 1 +3.1082 iter: 4 07:36:06 -2.82 -3.03 -513.971442 3 1 +3.2985 iter: 5 07:37:11 -3.34 -2.83 -513.948004 3 1 +3.3103 iter: 6 07:38:16 -3.84 -3.10 -513.936313 2 1 +3.3997 iter: 7 07:39:20 -4.28 -3.01 -513.937800 3 1 +3.4032 iter: 8 07:40:24 -4.51 -3.01 -513.931811 3 1 +3.3907 iter: 9 07:41:29 -4.95 -3.44 -513.930315 2 1 +3.3794 iter: 10 07:42:33 -5.24 -3.51 -513.930775 2 1 +3.3809 iter: 11 07:43:38 -5.31 -3.65 -513.935274 2 1 +3.3590 iter: 12 07:44:42 -5.65 -3.52 -513.932785 2 1 +3.3791 iter: 13 07:45:47 -6.00 -3.74 -513.931810 3 1 +3.3673 iter: 14 07:46:52 -5.73 -3.79 -513.932096 2 1 +3.3704 iter: 15 07:47:57 -5.74 -3.92 -513.932631 2 1 +3.3729 iter: 16 07:49:01 -6.18 -3.92 -513.931246 2 1 +3.3790 iter: 17 07:50:06 -6.71 -4.31 -513.931697 2 1 +3.3803 iter: 18 07:51:10 -6.77 -4.30 -513.931237 2 1 +3.3858 iter: 19 07:52:15 -7.19 -4.25 -513.931521 2 1 +3.3834 iter: 20 07:53:19 -7.31 -4.45 -513.931505 2 1 +3.3864 iter: 21 07:54:24 -7.13 -4.42 -513.931660 2 1 +3.3872 iter: 22 07:55:28 -7.25 -4.56 -513.931729 2 1 +3.3875 iter: 23 07:56:33 -7.49 -4.70 -513.932068 2 1 +3.3878 Converged after 23 iterations. Dipole moment: (-54.273554, -49.712984, -0.285045) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.382911) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003004) 1 O ( 0.000000, 0.000000, 0.026240) 2 O ( 0.000000, 0.000000, -0.008282) 3 O ( 0.000000, 0.000000, -0.008278) 4 O ( 0.000000, 0.000000, -0.016638) 5 O ( 0.000000, 0.000000, -0.003902) 6 O ( 0.000000, 0.000000, -0.000631) 7 O ( 0.000000, 0.000000, -0.000632) 8 O ( 0.000000, 0.000000, 0.093121) 9 O ( 0.000000, 0.000000, 0.003817) 10 O ( 0.000000, 0.000000, -0.001038) 11 O ( 0.000000, 0.000000, -0.001024) 12 O ( 0.000000, 0.000000, -0.119776) 13 O ( 0.000000, 0.000000, 0.021543) 14 O ( 0.000000, 0.000000, 0.003369) 15 O ( 0.000000, 0.000000, 0.023774) 16 O ( 0.000000, 0.000000, -0.007013) 17 O ( 0.000000, 0.000000, -0.007011) 18 O ( 0.000000, 0.000000, -0.008864) 19 O ( 0.000000, 0.000000, -0.003954) 20 O ( 0.000000, 0.000000, -0.001439) 21 O ( 0.000000, 0.000000, -0.001439) 22 O ( 0.000000, 0.000000, 0.087160) 23 O ( 0.000000, 0.000000, 0.049455) 24 O ( 0.000000, 0.000000, -0.004583) 25 O ( 0.000000, 0.000000, -0.004579) 26 O ( 0.000000, 0.000000, -0.116914) 27 O ( 0.000000, 0.000000, 0.044781) 28 O ( 0.000000, 0.000000, 0.044539) 29 O ( 0.000000, 0.000000, 0.001008) 30 O ( 0.000000, 0.000000, 0.025045) 31 O ( 0.000000, 0.000000, -0.008143) 32 O ( 0.000000, 0.000000, -0.008143) 33 O ( 0.000000, 0.000000, -0.009904) 34 O ( 0.000000, 0.000000, -0.004526) 35 O ( 0.000000, 0.000000, -0.000893) 36 O ( 0.000000, 0.000000, -0.000908) 37 O ( 0.000000, 0.000000, 0.012940) 38 O ( 0.000000, 0.000000, 0.004091) 39 O ( 0.000000, 0.000000, -0.003249) 40 O ( 0.000000, 0.000000, -0.003226) 41 O ( 0.000000, 0.000000, 0.011865) 42 O ( 0.000000, 0.000000, 0.011803) 43 O ( 0.000000, 0.000000, 0.137768) 44 O ( 0.000000, 0.000000, 0.135130) 45 O ( 0.000000, 0.000000, 0.133622) 46 Ru ( 0.000000, 0.000000, -0.132369) 47 Ru ( 0.000000, 0.000000, 0.559093) 48 Ru ( 0.000000, 0.000000, -0.075641) 49 Ru ( 0.000000, 0.000000, -0.000627) 50 Ru ( 0.000000, 0.000000, 0.003202) 51 Ru ( 0.000000, 0.000000, -0.087776) 52 Ru ( 0.000000, 0.000000, -0.019290) 53 Ru ( 0.000000, 0.000000, -0.720029) 54 Ru ( 0.000000, 0.000000, -0.102930) 55 Ru ( 0.000000, 0.000000, 0.539978) 56 Ru ( 0.000000, 0.000000, -0.066872) 57 Ru ( 0.000000, 0.000000, 0.014548) 58 Ru ( 0.000000, 0.000000, 0.034359) 59 Ru ( 0.000000, 0.000000, -0.101349) 60 Ru ( 0.000000, 0.000000, -0.107256) 61 Ru ( 0.000000, 0.000000, 0.566572) 62 Ru ( 0.000000, 0.000000, -0.090474) 63 Ru ( 0.000000, 0.000000, 0.024045) 64 Ru ( 0.000000, 0.000000, -0.017532) 65 Ru ( 0.000000, 0.000000, 0.032401) 66 Ru ( 0.000000, 0.000000, -0.047103) 67 O ( 0.000000, 0.000000, -0.040937) 68 O ( 0.000000, 0.000000, -0.036680) 69 O ( 0.000000, 0.000000, 0.021740) 70 Ni ( 0.000000, 0.000000, 0.730337) 71 Ni ( 0.000000, 0.000000, 0.705139) 72 Ni ( 0.000000, 0.000000, 1.069565) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.575927 Potential: -540.036552 External: +0.000000 XC: -384.561730 Entropy (-ST): -1.627259 Local: +23.903917 -------------------------- Free energy: -514.745698 Extrapolated: -513.932068 Dipole-layer corrected work functions: 5.649697, 6.514499 eV Spin contamination: 2.461034 electrons Fermi level: -6.08210 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19709 0.25316 -6.08001 0.16493 0 338 -6.17788 0.24089 -6.01136 0.11006 0 339 -6.11105 0.19063 -6.00653 0.10653 0 340 -6.06805 0.15498 -5.98119 0.08905 1 337 -6.23314 0.27304 -6.04858 0.13899 1 338 -6.21803 0.26522 -5.99055 0.09529 1 339 -6.18542 0.24585 -5.96755 0.08044 1 340 -6.10670 0.18707 -5.96101 0.07651 No gap Forces in eV/Ang: 0 O -0.00013 0.01491 -0.34081 1 O 0.00009 -0.00107 0.42576 2 O -0.47479 -0.00468 -0.67011 3 O 0.47483 -0.00465 -0.67003 4 O 0.00001 -0.13402 -0.01913 5 O -0.00139 0.05353 0.28148 6 O -0.02402 0.01538 -0.06428 7 O 0.02364 0.01510 -0.06558 8 O -0.00065 0.00628 -0.01532 9 O 0.00293 0.02082 0.00887 10 O 0.01615 -0.00963 -0.17732 11 O -0.01664 -0.00921 -0.17889 12 O 0.00705 0.03590 -0.07751 13 O -0.01614 -0.03438 -0.05488 14 O -0.00014 0.00042 -0.34233 15 O 0.00044 0.01952 0.40269 16 O -0.47196 -0.00044 -0.66933 17 O 0.47205 -0.00043 -0.66927 18 O -0.00262 0.01604 -0.14593 19 O -0.00179 -0.09409 0.24072 20 O -0.05313 -0.02327 -0.04485 21 O 0.05286 -0.02336 -0.04685 22 O -0.00202 0.03717 -0.02866 23 O -0.01040 -0.02836 -0.05205 24 O 0.01770 0.00757 0.02724 25 O -0.01922 0.01049 0.02162 26 O 0.00992 -0.05313 -0.02476 27 O -0.06021 -0.03784 -0.02753 28 O 0.05953 -0.03017 -0.04903 29 O -0.00006 -0.01328 -0.36834 30 O 0.00035 -0.01481 0.41389 31 O -0.47160 0.00508 -0.67209 32 O 0.47161 0.00501 -0.67204 33 O 0.00110 0.10949 -0.00870 34 O -0.00356 0.02994 0.74965 35 O -0.01511 0.00558 -0.04789 36 O 0.01487 0.00609 -0.04919 37 O 0.00133 0.02403 -0.13997 38 O -0.00717 -0.01382 0.05429 39 O 0.00545 -0.00379 0.04871 40 O -0.00072 -0.00821 0.05005 41 O -0.06660 0.06094 0.02890 42 O 0.06213 0.06383 0.01302 43 O 0.00000 0.00131 1.49979 44 O 0.00004 -0.00446 1.51412 45 O 0.00010 0.00251 1.50304 46 Ru 0.00002 -0.00046 1.65615 47 Ru -0.00023 0.00565 -2.44828 48 Ru -0.00029 0.02169 0.26743 49 Ru 0.00044 0.01162 -0.41376 50 Ru -0.00067 -0.01018 -0.00716 51 Ru -0.00251 0.00747 -0.04684 52 Ru 0.00012 0.01607 0.13175 53 Ru 0.00059 -0.01668 -0.13209 54 Ru 0.00000 0.00239 1.65500 55 Ru -0.00042 0.00693 -2.42536 56 Ru -0.00150 -0.05553 0.44025 57 Ru 0.00096 0.12689 -0.27735 58 Ru -0.00151 0.01022 0.00527 59 Ru 0.00130 -0.01190 -0.01439 60 Ru -0.00002 -0.00266 1.66752 61 Ru -0.00016 -0.01261 -2.44840 62 Ru -0.00104 0.02179 0.30126 63 Ru 0.00078 -0.14356 -0.28608 64 Ru 0.00186 -0.01536 0.04182 65 Ru 0.00105 -0.01046 0.09945 66 Ru 0.00616 -0.04946 0.06002 67 O 0.00116 0.12178 0.10496 68 O -0.00442 -0.03767 0.12124 69 O 0.01864 -0.03579 -0.06962 70 Ni 0.00494 -0.07206 0.10801 71 Ni 0.00740 0.10999 0.11120 72 Ni 0.00024 -0.00826 0.24707 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi 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 3.197171 -0.001454 20.158030 ( 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 -0.003125 0.108794 23.293916 ( 0.0000, 0.0000, 0.0000) 9 O 3.196265 -0.001254 22.747956 ( 0.0000, 0.0000, 0.0000) 10 O 1.251538 1.543873 21.381665 ( 0.0000, 0.0000, 0.0000) 11 O 5.141013 1.543910 21.380743 ( 0.0000, 0.0000, 0.0000) 12 O -0.006258 0.036869 25.757532 ( 0.0000, 0.0000, 0.0000) 13 O 4.398841 1.551873 24.715381 ( 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 3.196739 3.106129 20.169903 ( 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 -0.002866 2.999276 23.298689 ( 0.0000, 0.0000, 0.0000) 23 O 3.196035 3.106695 22.564054 ( 0.0000, 0.0000, 0.0000) 24 O 1.235336 4.666380 21.421954 ( 0.0000, 0.0000, 0.0000) 25 O 5.157467 4.666264 21.422654 ( 0.0000, 0.0000, 0.0000) 26 O -0.004522 3.071963 25.764748 ( 0.0000, 0.0000, 0.0000) 27 O 4.427126 4.677688 24.699556 ( 0.0000, 0.0000, 0.0000) 28 O 1.962631 4.677206 24.696011 ( 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 3.197036 6.215303 20.164020 ( 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 -0.002317 6.218760 23.423000 ( 0.0000, 0.0000, 0.0000) 38 O 3.195895 6.211040 22.677837 ( 0.0000, 0.0000, 0.0000) 39 O 1.245999 7.769703 21.422650 ( 0.0000, 0.0000, 0.0000) 40 O 5.147155 7.769788 21.422569 ( 0.0000, 0.0000, 0.0000) 41 O 4.434599 7.738322 24.642174 ( 0.0000, 0.0000, 0.0000) 42 O 1.954668 7.741912 24.638970 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001276 -0.003169 21.414589 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196589 1.518060 21.440776 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194235 -0.002136 24.904077 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003854 1.561032 24.707692 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001275 3.102238 21.416054 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196405 4.686791 21.430998 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001337 6.218655 21.490135 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196414 7.776908 21.463279 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194413 6.179808 24.951371 ( 0.0000, 0.0000, 0.0000) 67 O 3.184870 6.259076 26.632842 ( 0.0000, 0.0000, 0.0000) 68 O 3.198127 -0.107059 26.586962 ( 0.0000, 0.0000, 0.0000) 69 O 1.989660 1.551000 24.718193 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003534 7.832575 24.540188 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003311 4.626366 24.546610 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194554 3.136539 24.493840 ( 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 07:58:52 -2.19 +inf -514.246902 3 1 +3.5260 iter: 2 07:59:57 -1.87 -2.32 -550.068773 4 1 +4.2335 iter: 3 08:01:02 -1.94 -1.37 -513.951421 4 1 +2.5904 iter: 4 08:02:06 -2.65 -2.42 -513.992944 3 1 +3.2103 iter: 5 08:03:11 -3.09 -2.71 -514.008550 3 1 +3.1977 iter: 6 08:04:15 -3.43 -2.71 -513.943714 3 1 +3.3588 iter: 7 08:05:20 -3.82 -3.28 -513.940927 3 1 +3.4190 iter: 8 08:06:24 -4.32 -3.16 -513.958144 3 1 +3.3925 iter: 9 08:07:29 -4.75 -3.16 -513.943312 3 1 +3.3981 iter: 10 08:08:34 -5.06 -3.47 -513.946889 2 1 +3.3943 iter: 11 08:09:39 -4.99 -3.42 -513.941656 2 1 +3.4294 iter: 12 08:10:44 -5.16 -3.48 -513.945093 2 1 +3.3991 iter: 13 08:11:49 -5.21 -3.56 -513.943359 2 1 +3.4206 iter: 14 08:12:54 -5.48 -3.85 -513.941575 2 1 +3.4253 iter: 15 08:13:59 -6.00 -3.78 -513.942428 2 1 +3.4286 iter: 16 08:15:04 -6.39 -3.90 -513.943003 2 1 +3.4260 iter: 17 08:16:10 -6.88 -4.11 -513.942798 2 1 +3.4277 iter: 18 08:17:15 -6.56 -4.09 -513.944010 2 1 +3.4241 iter: 19 08:18:20 -6.95 -4.26 -513.943858 2 1 +3.4258 iter: 20 08:19:25 -7.10 -4.39 -513.943519 2 1 +3.4243 iter: 21 08:20:31 -7.36 -4.42 -513.943459 2 1 +3.4281 iter: 22 08:21:36 -7.53 -4.75 -513.943741 1 1 +3.4283 Converged after 22 iterations. Dipole moment: (-54.354309, -48.399548, -0.282531) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.424568) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002864) 1 O ( 0.000000, 0.000000, 0.026277) 2 O ( 0.000000, 0.000000, -0.008337) 3 O ( 0.000000, 0.000000, -0.008334) 4 O ( 0.000000, 0.000000, -0.016377) 5 O ( 0.000000, 0.000000, -0.003800) 6 O ( 0.000000, 0.000000, -0.000581) 7 O ( 0.000000, 0.000000, -0.000584) 8 O ( 0.000000, 0.000000, 0.092515) 9 O ( 0.000000, 0.000000, 0.003945) 10 O ( 0.000000, 0.000000, -0.001231) 11 O ( 0.000000, 0.000000, -0.001217) 12 O ( 0.000000, 0.000000, -0.112285) 13 O ( 0.000000, 0.000000, 0.021338) 14 O ( 0.000000, 0.000000, 0.003253) 15 O ( 0.000000, 0.000000, 0.024003) 16 O ( 0.000000, 0.000000, -0.007107) 17 O ( 0.000000, 0.000000, -0.007105) 18 O ( 0.000000, 0.000000, -0.008824) 19 O ( 0.000000, 0.000000, -0.003816) 20 O ( 0.000000, 0.000000, -0.001392) 21 O ( 0.000000, 0.000000, -0.001391) 22 O ( 0.000000, 0.000000, 0.086556) 23 O ( 0.000000, 0.000000, 0.050294) 24 O ( 0.000000, 0.000000, -0.004463) 25 O ( 0.000000, 0.000000, -0.004453) 26 O ( 0.000000, 0.000000, -0.111238) 27 O ( 0.000000, 0.000000, 0.044281) 28 O ( 0.000000, 0.000000, 0.044085) 29 O ( 0.000000, 0.000000, 0.000807) 30 O ( 0.000000, 0.000000, 0.025098) 31 O ( 0.000000, 0.000000, -0.008309) 32 O ( 0.000000, 0.000000, -0.008309) 33 O ( 0.000000, 0.000000, -0.010025) 34 O ( 0.000000, 0.000000, -0.004502) 35 O ( 0.000000, 0.000000, -0.000833) 36 O ( 0.000000, 0.000000, -0.000846) 37 O ( 0.000000, 0.000000, 0.013153) 38 O ( 0.000000, 0.000000, 0.004149) 39 O ( 0.000000, 0.000000, -0.003332) 40 O ( 0.000000, 0.000000, -0.003310) 41 O ( 0.000000, 0.000000, 0.011637) 42 O ( 0.000000, 0.000000, 0.011589) 43 O ( 0.000000, 0.000000, 0.137975) 44 O ( 0.000000, 0.000000, 0.135587) 45 O ( 0.000000, 0.000000, 0.133923) 46 Ru ( 0.000000, 0.000000, -0.134005) 47 Ru ( 0.000000, 0.000000, 0.560757) 48 Ru ( 0.000000, 0.000000, -0.074467) 49 Ru ( 0.000000, 0.000000, -0.000509) 50 Ru ( 0.000000, 0.000000, 0.000479) 51 Ru ( 0.000000, 0.000000, -0.086056) 52 Ru ( 0.000000, 0.000000, -0.018203) 53 Ru ( 0.000000, 0.000000, -0.690731) 54 Ru ( 0.000000, 0.000000, -0.103655) 55 Ru ( 0.000000, 0.000000, 0.542440) 56 Ru ( 0.000000, 0.000000, -0.064427) 57 Ru ( 0.000000, 0.000000, 0.014920) 58 Ru ( 0.000000, 0.000000, 0.032817) 59 Ru ( 0.000000, 0.000000, -0.102343) 60 Ru ( 0.000000, 0.000000, -0.110363) 61 Ru ( 0.000000, 0.000000, 0.566814) 62 Ru ( 0.000000, 0.000000, -0.090018) 63 Ru ( 0.000000, 0.000000, 0.024540) 64 Ru ( 0.000000, 0.000000, -0.017092) 65 Ru ( 0.000000, 0.000000, 0.025715) 66 Ru ( 0.000000, 0.000000, -0.045705) 67 O ( 0.000000, 0.000000, -0.041049) 68 O ( 0.000000, 0.000000, -0.035094) 69 O ( 0.000000, 0.000000, 0.021565) 70 Ni ( 0.000000, 0.000000, 0.729938) 71 Ni ( 0.000000, 0.000000, 0.704277) 72 Ni ( 0.000000, 0.000000, 1.067443) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.294466 Potential: -539.856063 External: +0.000000 XC: -384.479021 Entropy (-ST): -1.628712 Local: +23.911233 -------------------------- Free energy: -514.758098 Extrapolated: -513.943741 Dipole-layer corrected work functions: 5.649625, 6.506799 eV Spin contamination: 2.406369 electrons Fermi level: -6.07821 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19410 0.25371 -6.07360 0.16283 0 338 -6.17210 0.23962 -6.00415 0.10762 0 339 -6.11047 0.19332 -6.00237 0.10633 0 340 -6.06255 0.15364 -5.97777 0.08936 1 337 -6.23145 0.27412 -6.04608 0.14011 1 338 -6.21330 0.26476 -5.98361 0.09323 1 339 -6.18267 0.24658 -5.96262 0.07981 1 340 -6.10260 0.18689 -5.95615 0.07594 No gap Forces in eV/Ang: 0 O -0.00011 0.01764 -0.34150 1 O 0.00009 0.00222 0.42144 2 O -0.47475 -0.00484 -0.67172 3 O 0.47478 -0.00481 -0.67164 4 O 0.00076 -0.05853 0.00732 5 O -0.00161 0.03795 0.23783 6 O -0.02487 0.00838 -0.05941 7 O 0.02452 0.00807 -0.06061 8 O -0.00076 -0.04517 -0.07879 9 O 0.00673 0.04984 -0.05410 10 O -0.02106 0.04244 -0.10028 11 O 0.02648 0.04208 -0.09970 12 O 0.01453 0.03799 0.01349 13 O -0.02216 -0.05273 -0.02239 14 O -0.00011 -0.00270 -0.34256 15 O 0.00046 0.01963 0.39235 16 O -0.47153 -0.00044 -0.67058 17 O 0.47163 -0.00044 -0.67052 18 O -0.00209 0.02317 -0.07315 19 O -0.00184 -0.08096 0.20149 20 O -0.05081 -0.01638 -0.04428 21 O 0.05047 -0.01629 -0.04631 22 O -0.00182 0.05910 -0.08095 23 O -0.00139 -0.01437 -0.04542 24 O 0.01199 -0.01005 0.00537 25 O -0.00792 -0.00760 -0.00188 26 O -0.00009 -0.00395 0.02680 27 O -0.01868 0.09637 0.00673 28 O 0.03051 0.08973 -0.00219 29 O -0.00009 -0.01329 -0.36880 30 O 0.00031 -0.01618 0.41183 31 O -0.47106 0.00514 -0.67327 32 O 0.47107 0.00508 -0.67323 33 O -0.00016 0.04761 -0.00401 34 O -0.00318 0.02952 0.78451 35 O -0.00879 0.00484 -0.05864 36 O 0.00859 0.00518 -0.05991 37 O 0.00228 0.00592 0.12477 38 O 0.00033 -0.01804 0.00318 39 O -0.00246 0.00998 0.03485 40 O 0.00330 0.00622 0.03279 41 O 0.05213 -0.02841 -0.00125 42 O -0.04556 -0.02073 -0.00234 43 O 0.00001 -0.00018 1.50435 44 O 0.00004 -0.00414 1.51755 45 O 0.00012 0.00420 1.50771 46 Ru 0.00002 0.00011 1.65376 47 Ru -0.00021 0.00719 -2.45126 48 Ru -0.00027 -0.00881 0.26138 49 Ru 0.00047 0.01407 -0.42668 50 Ru 0.00084 -0.01563 0.05729 51 Ru -0.00169 -0.01381 0.05305 52 Ru -0.00235 0.17745 0.11643 53 Ru 0.00109 -0.02405 -0.14378 54 Ru 0.00001 0.00204 1.65255 55 Ru -0.00044 0.00397 -2.42886 56 Ru -0.00154 -0.05388 0.37907 57 Ru 0.00092 0.14924 -0.27791 58 Ru -0.00090 0.02946 0.06738 59 Ru -0.00240 -0.01911 0.08543 60 Ru -0.00002 -0.00298 1.66469 61 Ru -0.00017 -0.01204 -2.45082 62 Ru -0.00087 0.04429 0.29648 63 Ru 0.00072 -0.16852 -0.28108 64 Ru 0.00229 -0.01690 -0.12008 65 Ru 0.00163 0.00185 0.07022 66 Ru -0.00298 -0.16097 0.01451 67 O -0.01363 0.06576 0.07192 68 O -0.00557 0.03064 0.05005 69 O 0.02412 -0.05720 -0.03319 70 Ni 0.00393 -0.00881 0.03064 71 Ni 0.00739 0.04964 0.03475 72 Ni 0.00064 -0.07324 0.20613 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi 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 3.197185 -0.003730 20.158077 ( 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 -0.003142 0.107282 23.293651 ( 0.0000, 0.0000, 0.0000) 9 O 3.196380 -0.000262 22.747220 ( 0.0000, 0.0000, 0.0000) 10 O 1.251348 1.544453 21.378777 ( 0.0000, 0.0000, 0.0000) 11 O 5.141263 1.544492 21.377825 ( 0.0000, 0.0000, 0.0000) 12 O -0.005936 0.038222 25.757324 ( 0.0000, 0.0000, 0.0000) 13 O 4.398415 1.550958 24.713777 ( 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 3.196701 3.106616 20.167212 ( 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 -0.002912 3.001513 23.298231 ( 0.0000, 0.0000, 0.0000) 23 O 3.195971 3.106099 22.564781 ( 0.0000, 0.0000, 0.0000) 24 O 1.235802 4.666179 21.422268 ( 0.0000, 0.0000, 0.0000) 25 O 5.157034 4.666121 21.422806 ( 0.0000, 0.0000, 0.0000) 26 O -0.004375 3.070607 25.764973 ( 0.0000, 0.0000, 0.0000) 27 O 4.426086 4.678461 24.697823 ( 0.0000, 0.0000, 0.0000) 28 O 1.963882 4.677898 24.694078 ( 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 3.197052 6.217217 20.164093 ( 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 -0.002295 6.219135 23.421294 ( 0.0000, 0.0000, 0.0000) 38 O 3.195847 6.210675 22.678264 ( 0.0000, 0.0000, 0.0000) 39 O 1.246013 7.769881 21.423587 ( 0.0000, 0.0000, 0.0000) 40 O 5.147198 7.769871 21.423485 ( 0.0000, 0.0000, 0.0000) 41 O 4.434067 7.738779 24.641890 ( 0.0000, 0.0000, 0.0000) 42 O 1.955280 7.742472 24.638522 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001269 -0.003473 21.414971 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196542 1.518047 21.440279 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194205 -0.001120 24.906753 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003832 1.560666 24.704563 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001299 3.102674 21.416604 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196389 4.686383 21.431326 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001281 6.218326 21.489108 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196452 7.776821 21.465208 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194450 6.178611 24.952740 ( 0.0000, 0.0000, 0.0000) 67 O 3.184500 6.260895 26.634346 ( 0.0000, 0.0000, 0.0000) 68 O 3.198025 -0.106851 26.588728 ( 0.0000, 0.0000, 0.0000) 69 O 1.990138 1.550006 24.716244 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003432 7.830304 24.542413 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003141 4.629267 24.548890 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194554 3.135627 24.503071 ( 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 08:23:55 -3.02 +inf -514.594151 3 1 +3.6790 iter: 2 08:25:01 -1.61 -2.16 -588.815820 37 1 +2.8850 iter: 3 08:26:06 -1.77 -1.27 -514.376632 33 1 +2.1609 iter: 4 08:27:11 -2.49 -2.23 -514.012333 3 1 +3.1579 iter: 5 08:28:16 -3.08 -2.71 -514.095701 3 1 +3.1565 iter: 6 08:29:21 -3.35 -2.56 -513.973206 2 1 +3.2878 iter: 7 08:30:25 -3.53 -3.00 -513.952553 3 1 +3.4517 iter: 8 08:31:30 -4.13 -2.94 -513.958377 3 1 +3.4213 iter: 9 08:32:35 -4.73 -3.38 -513.950244 3 1 +3.4182 iter: 10 08:33:41 -5.15 -3.71 -513.950066 2 1 +3.4245 iter: 11 08:34:45 -5.50 -3.76 -513.949835 2 1 +3.4130 iter: 12 08:35:50 -6.01 -3.67 -513.949380 2 1 +3.4203 iter: 13 08:36:55 -6.18 -3.83 -513.948260 2 1 +3.4234 iter: 14 08:38:00 -6.24 -3.95 -513.948636 2 1 +3.4200 iter: 15 08:39:05 -5.95 -3.91 -513.944983 2 1 +3.4379 iter: 16 08:40:10 -5.92 -3.58 -513.947611 2 1 +3.4314 iter: 17 08:41:15 -6.53 -4.31 -513.947163 2 1 +3.4281 iter: 18 08:42:20 -6.85 -4.44 -513.946719 2 1 +3.4332 iter: 19 08:43:24 -7.19 -4.16 -513.946757 2 1 +3.4331 iter: 20 08:44:29 -7.42 -4.26 -513.946852 2 1 +3.4326 Converged after 20 iterations. Dipole moment: (-54.387439, -48.406387, -0.280448) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.428893) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002769) 1 O ( 0.000000, 0.000000, 0.026167) 2 O ( 0.000000, 0.000000, -0.008318) 3 O ( 0.000000, 0.000000, -0.008314) 4 O ( 0.000000, 0.000000, -0.016188) 5 O ( 0.000000, 0.000000, -0.003703) 6 O ( 0.000000, 0.000000, -0.000564) 7 O ( 0.000000, 0.000000, -0.000567) 8 O ( 0.000000, 0.000000, 0.091149) 9 O ( 0.000000, 0.000000, 0.003764) 10 O ( 0.000000, 0.000000, -0.001293) 11 O ( 0.000000, 0.000000, -0.001280) 12 O ( 0.000000, 0.000000, -0.108624) 13 O ( 0.000000, 0.000000, 0.021097) 14 O ( 0.000000, 0.000000, 0.003187) 15 O ( 0.000000, 0.000000, 0.023982) 16 O ( 0.000000, 0.000000, -0.007122) 17 O ( 0.000000, 0.000000, -0.007120) 18 O ( 0.000000, 0.000000, -0.008704) 19 O ( 0.000000, 0.000000, -0.003742) 20 O ( 0.000000, 0.000000, -0.001358) 21 O ( 0.000000, 0.000000, -0.001357) 22 O ( 0.000000, 0.000000, 0.085702) 23 O ( 0.000000, 0.000000, 0.050602) 24 O ( 0.000000, 0.000000, -0.004420) 25 O ( 0.000000, 0.000000, -0.004409) 26 O ( 0.000000, 0.000000, -0.108019) 27 O ( 0.000000, 0.000000, 0.043555) 28 O ( 0.000000, 0.000000, 0.043367) 29 O ( 0.000000, 0.000000, 0.000694) 30 O ( 0.000000, 0.000000, 0.025002) 31 O ( 0.000000, 0.000000, -0.008339) 32 O ( 0.000000, 0.000000, -0.008339) 33 O ( 0.000000, 0.000000, -0.009896) 34 O ( 0.000000, 0.000000, -0.004459) 35 O ( 0.000000, 0.000000, -0.000805) 36 O ( 0.000000, 0.000000, -0.000817) 37 O ( 0.000000, 0.000000, 0.012931) 38 O ( 0.000000, 0.000000, 0.003881) 39 O ( 0.000000, 0.000000, -0.003362) 40 O ( 0.000000, 0.000000, -0.003337) 41 O ( 0.000000, 0.000000, 0.011285) 42 O ( 0.000000, 0.000000, 0.011240) 43 O ( 0.000000, 0.000000, 0.137090) 44 O ( 0.000000, 0.000000, 0.134914) 45 O ( 0.000000, 0.000000, 0.133084) 46 Ru ( 0.000000, 0.000000, -0.134177) 47 Ru ( 0.000000, 0.000000, 0.559040) 48 Ru ( 0.000000, 0.000000, -0.073702) 49 Ru ( 0.000000, 0.000000, 0.000020) 50 Ru ( 0.000000, 0.000000, -0.001492) 51 Ru ( 0.000000, 0.000000, -0.083636) 52 Ru ( 0.000000, 0.000000, -0.017366) 53 Ru ( 0.000000, 0.000000, -0.672712) 54 Ru ( 0.000000, 0.000000, -0.103747) 55 Ru ( 0.000000, 0.000000, 0.541056) 56 Ru ( 0.000000, 0.000000, -0.063189) 57 Ru ( 0.000000, 0.000000, 0.015317) 58 Ru ( 0.000000, 0.000000, 0.030536) 59 Ru ( 0.000000, 0.000000, -0.100568) 60 Ru ( 0.000000, 0.000000, -0.111642) 61 Ru ( 0.000000, 0.000000, 0.563577) 62 Ru ( 0.000000, 0.000000, -0.089452) 63 Ru ( 0.000000, 0.000000, 0.024941) 64 Ru ( 0.000000, 0.000000, -0.018292) 65 Ru ( 0.000000, 0.000000, 0.020840) 66 Ru ( 0.000000, 0.000000, -0.044623) 67 O ( 0.000000, 0.000000, -0.040543) 68 O ( 0.000000, 0.000000, -0.034008) 69 O ( 0.000000, 0.000000, 0.021340) 70 Ni ( 0.000000, 0.000000, 0.725802) 71 Ni ( 0.000000, 0.000000, 0.701743) 72 Ni ( 0.000000, 0.000000, 1.064446) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.774308 Potential: -539.442003 External: +0.000000 XC: -384.377380 Entropy (-ST): -1.631803 Local: +23.914124 -------------------------- Free energy: -514.762754 Extrapolated: -513.946852 Dipole-layer corrected work functions: 5.649751, 6.500608 eV Spin contamination: 2.376041 electrons Fermi level: -6.07518 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19113 0.25375 -6.07035 0.16264 0 338 -6.16794 0.23886 -6.00067 0.10730 0 339 -6.10881 0.19443 -5.99857 0.10578 0 340 -6.05886 0.15310 -5.97433 0.08909 1 337 -6.22870 0.27425 -6.04460 0.14138 1 338 -6.20936 0.26426 -5.98049 0.09317 1 339 -6.18080 0.24732 -5.95903 0.07946 1 340 -6.09719 0.18494 -5.95250 0.07558 No gap Forces in eV/Ang: 0 O -0.00010 0.01865 -0.33741 1 O 0.00008 0.00284 0.41875 2 O -0.47710 -0.00469 -0.66851 3 O 0.47712 -0.00466 -0.66844 4 O 0.00103 -0.02591 0.00919 5 O -0.00160 0.03113 0.23476 6 O -0.02747 0.00551 -0.06330 7 O 0.02711 0.00512 -0.06451 8 O -0.00065 -0.01098 -0.08237 9 O 0.00560 0.04293 -0.06058 10 O -0.02091 0.04228 -0.08482 11 O 0.02425 0.04140 -0.08464 12 O 0.01111 0.01029 -0.00912 13 O -0.00928 -0.04049 -0.00044 14 O -0.00010 -0.00387 -0.33883 15 O 0.00048 0.01964 0.38857 16 O -0.47381 -0.00051 -0.66758 17 O 0.47391 -0.00051 -0.66751 18 O 0.00004 0.02493 -0.03049 19 O -0.00181 -0.07280 0.19738 20 O -0.05231 -0.01322 -0.04680 21 O 0.05190 -0.01300 -0.04878 22 O -0.00172 0.02307 -0.07060 23 O -0.00123 -0.01605 -0.02322 24 O 0.00835 -0.00490 -0.00188 25 O -0.00415 -0.00301 -0.00840 26 O -0.00167 0.01354 -0.00712 27 O 0.00989 0.08212 0.04179 28 O -0.00463 0.07609 0.02775 29 O -0.00009 -0.01328 -0.36643 30 O 0.00030 -0.01622 0.40974 31 O -0.47310 0.00500 -0.67015 32 O 0.47311 0.00494 -0.67011 33 O -0.00040 0.01194 0.00939 34 O -0.00275 0.02813 0.77631 35 O -0.00800 0.00462 -0.06559 36 O 0.00777 0.00491 -0.06681 37 O 0.00179 0.00143 0.14043 38 O 0.00122 -0.01074 0.00383 39 O -0.00393 0.00475 0.02981 40 O 0.00468 0.00143 0.02659 41 O 0.05299 -0.02561 0.02201 42 O -0.04614 -0.01682 0.01867 43 O 0.00001 -0.00040 1.50284 44 O 0.00004 -0.00411 1.51522 45 O 0.00012 0.00444 1.50582 46 Ru 0.00002 0.00035 1.66777 47 Ru -0.00020 0.00768 -2.45571 48 Ru -0.00022 -0.01448 0.26244 49 Ru 0.00048 0.01468 -0.43346 50 Ru 0.00082 -0.00845 0.03268 51 Ru 0.00031 -0.00702 0.04827 52 Ru -0.00051 0.12386 0.06067 53 Ru 0.00024 -0.00779 -0.13411 54 Ru 0.00001 0.00198 1.66676 55 Ru -0.00046 0.00329 -2.43358 56 Ru -0.00152 -0.05153 0.36117 57 Ru 0.00095 0.14596 -0.28401 58 Ru -0.00033 0.03514 0.03875 59 Ru -0.00173 -0.01330 0.07353 60 Ru -0.00002 -0.00311 1.67895 61 Ru -0.00016 -0.01208 -2.45361 62 Ru -0.00086 0.04653 0.29880 63 Ru 0.00072 -0.16587 -0.28682 64 Ru 0.00155 -0.00908 -0.10540 65 Ru 0.00144 0.00243 0.03666 66 Ru -0.00247 -0.10578 0.00713 67 O -0.01816 0.06238 0.06397 68 O -0.00506 0.02829 0.07749 69 O 0.00930 -0.04504 -0.01079 70 Ni 0.00307 0.01412 0.01752 71 Ni 0.00678 0.02425 0.02413 72 Ni 0.00194 -0.06758 0.10462 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi 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 3.197229 -0.008983 20.158159 ( 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 -0.003245 0.107183 23.290618 ( 0.0000, 0.0000, 0.0000) 9 O 3.196674 0.002124 22.745751 ( 0.0000, 0.0000, 0.0000) 10 O 1.250993 1.545991 21.370138 ( 0.0000, 0.0000, 0.0000) 11 O 5.141684 1.546009 21.369072 ( 0.0000, 0.0000, 0.0000) 12 O -0.005118 0.039874 25.754207 ( 0.0000, 0.0000, 0.0000) 13 O 4.397401 1.548805 24.711873 ( 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 3.196662 3.108198 20.161379 ( 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 -0.003080 3.003699 23.295444 ( 0.0000, 0.0000, 0.0000) 23 O 3.195865 3.104620 22.562738 ( 0.0000, 0.0000, 0.0000) 24 O 1.236607 4.666315 21.423356 ( 0.0000, 0.0000, 0.0000) 25 O 5.156374 4.666428 21.423523 ( 0.0000, 0.0000, 0.0000) 26 O -0.003947 3.068704 25.762890 ( 0.0000, 0.0000, 0.0000) 27 O 4.424759 4.679581 24.698436 ( 0.0000, 0.0000, 0.0000) 28 O 1.965743 4.678806 24.693939 ( 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 3.197091 6.221209 20.164316 ( 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 -0.002195 6.220192 23.421449 ( 0.0000, 0.0000, 0.0000) 38 O 3.195778 6.209691 22.681182 ( 0.0000, 0.0000, 0.0000) 39 O 1.245985 7.769807 21.426491 ( 0.0000, 0.0000, 0.0000) 40 O 5.147373 7.769530 21.426304 ( 0.0000, 0.0000, 0.0000) 41 O 4.433676 7.740300 24.644016 ( 0.0000, 0.0000, 0.0000) 42 O 1.955995 7.744347 24.640175 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001261 -0.004049 21.414298 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196468 1.516987 21.438023 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194166 0.001087 24.914107 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003810 1.560578 24.695033 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001358 3.103862 21.416287 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196356 4.686528 21.431237 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001149 6.217789 21.487926 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196543 7.776608 21.469982 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194581 6.176202 24.956837 ( 0.0000, 0.0000, 0.0000) 67 O 3.183454 6.267751 26.639217 ( 0.0000, 0.0000, 0.0000) 68 O 3.197710 -0.108319 26.595887 ( 0.0000, 0.0000, 0.0000) 69 O 1.991202 1.547623 24.713430 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003182 7.827937 24.547070 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.002671 4.634263 24.554113 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194637 3.132886 24.513649 ( 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 08:46:49 -2.48 +inf -514.912392 3 1 +2.8389 iter: 2 08:47:54 -1.61 -2.14 -594.356209 34 1 +0.2845 iter: 3 08:49:00 -1.78 -1.27 -513.910541 36 1 +3.0140 iter: 4 08:50:05 -2.48 -2.52 -513.933926 3 1 +3.3511 iter: 5 08:51:10 -3.03 -3.16 -513.950300 3 1 +3.4093 iter: 6 08:52:15 -3.51 -3.22 -513.956471 3 1 +3.4553 iter: 7 08:53:20 -3.91 -3.17 -513.950977 3 1 +3.4281 iter: 8 08:54:24 -4.16 -3.29 -513.964527 3 1 +3.3820 iter: 9 08:55:29 -4.87 -3.22 -513.954265 2 1 +3.4099 iter: 10 08:56:34 -5.31 -3.64 -513.952294 2 1 +3.4188 iter: 11 08:57:39 -5.35 -3.62 -513.957071 2 1 +3.4002 iter: 12 08:58:44 -5.48 -3.52 -513.957779 2 1 +3.3983 iter: 13 08:59:49 -5.75 -3.49 -513.954220 2 1 +3.3953 iter: 14 09:00:54 -5.63 -3.67 -513.950970 2 1 +3.4270 iter: 15 09:01:59 -5.63 -3.58 -513.954471 2 1 +3.4118 iter: 16 09:03:03 -6.10 -3.85 -513.953385 2 1 +3.4138 iter: 17 09:04:09 -6.42 -4.24 -513.952311 2 1 +3.4176 iter: 18 09:05:14 -6.82 -4.19 -513.952487 2 1 +3.4209 iter: 19 09:06:19 -7.18 -4.15 -513.952703 2 1 +3.4193 iter: 20 09:07:24 -7.42 -4.29 -513.953003 2 1 +3.4187 Converged after 20 iterations. Dipole moment: (-54.468882, -48.261434, -0.280429) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.417299) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002730) 1 O ( 0.000000, 0.000000, 0.026018) 2 O ( 0.000000, 0.000000, -0.008295) 3 O ( 0.000000, 0.000000, -0.008291) 4 O ( 0.000000, 0.000000, -0.015963) 5 O ( 0.000000, 0.000000, -0.003643) 6 O ( 0.000000, 0.000000, -0.000539) 7 O ( 0.000000, 0.000000, -0.000543) 8 O ( 0.000000, 0.000000, 0.089359) 9 O ( 0.000000, 0.000000, 0.003538) 10 O ( 0.000000, 0.000000, -0.001423) 11 O ( 0.000000, 0.000000, -0.001409) 12 O ( 0.000000, 0.000000, -0.106689) 13 O ( 0.000000, 0.000000, 0.021253) 14 O ( 0.000000, 0.000000, 0.003166) 15 O ( 0.000000, 0.000000, 0.023971) 16 O ( 0.000000, 0.000000, -0.007130) 17 O ( 0.000000, 0.000000, -0.007128) 18 O ( 0.000000, 0.000000, -0.008552) 19 O ( 0.000000, 0.000000, -0.003709) 20 O ( 0.000000, 0.000000, -0.001308) 21 O ( 0.000000, 0.000000, -0.001309) 22 O ( 0.000000, 0.000000, 0.084484) 23 O ( 0.000000, 0.000000, 0.051112) 24 O ( 0.000000, 0.000000, -0.004435) 25 O ( 0.000000, 0.000000, -0.004425) 26 O ( 0.000000, 0.000000, -0.107377) 27 O ( 0.000000, 0.000000, 0.042830) 28 O ( 0.000000, 0.000000, 0.042653) 29 O ( 0.000000, 0.000000, 0.000612) 30 O ( 0.000000, 0.000000, 0.024846) 31 O ( 0.000000, 0.000000, -0.008366) 32 O ( 0.000000, 0.000000, -0.008366) 33 O ( 0.000000, 0.000000, -0.009781) 34 O ( 0.000000, 0.000000, -0.004432) 35 O ( 0.000000, 0.000000, -0.000762) 36 O ( 0.000000, 0.000000, -0.000774) 37 O ( 0.000000, 0.000000, 0.013030) 38 O ( 0.000000, 0.000000, 0.003802) 39 O ( 0.000000, 0.000000, -0.003479) 40 O ( 0.000000, 0.000000, -0.003442) 41 O ( 0.000000, 0.000000, 0.010618) 42 O ( 0.000000, 0.000000, 0.010575) 43 O ( 0.000000, 0.000000, 0.136974) 44 O ( 0.000000, 0.000000, 0.135125) 45 O ( 0.000000, 0.000000, 0.133038) 46 Ru ( 0.000000, 0.000000, -0.134083) 47 Ru ( 0.000000, 0.000000, 0.558789) 48 Ru ( 0.000000, 0.000000, -0.073225) 49 Ru ( 0.000000, 0.000000, 0.000524) 50 Ru ( 0.000000, 0.000000, -0.003365) 51 Ru ( 0.000000, 0.000000, -0.080589) 52 Ru ( 0.000000, 0.000000, -0.016636) 53 Ru ( 0.000000, 0.000000, -0.659398) 54 Ru ( 0.000000, 0.000000, -0.103872) 55 Ru ( 0.000000, 0.000000, 0.541202) 56 Ru ( 0.000000, 0.000000, -0.062435) 57 Ru ( 0.000000, 0.000000, 0.015913) 58 Ru ( 0.000000, 0.000000, 0.027842) 59 Ru ( 0.000000, 0.000000, -0.097328) 60 Ru ( 0.000000, 0.000000, -0.112631) 61 Ru ( 0.000000, 0.000000, 0.560748) 62 Ru ( 0.000000, 0.000000, -0.089379) 63 Ru ( 0.000000, 0.000000, 0.025476) 64 Ru ( 0.000000, 0.000000, -0.019734) 65 Ru ( 0.000000, 0.000000, 0.015436) 66 Ru ( 0.000000, 0.000000, -0.043548) 67 O ( 0.000000, 0.000000, -0.039917) 68 O ( 0.000000, 0.000000, -0.032304) 69 O ( 0.000000, 0.000000, 0.021530) 70 Ni ( 0.000000, 0.000000, 0.715832) 71 Ni ( 0.000000, 0.000000, 0.698773) 72 Ni ( 0.000000, 0.000000, 1.061800) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.012455 Potential: -538.850787 External: +0.000000 XC: -384.226409 Entropy (-ST): -1.630867 Local: +23.927171 -------------------------- Free energy: -514.768437 Extrapolated: -513.953003 Dipole-layer corrected work functions: 5.649735, 6.500533 eV Spin contamination: 2.351589 electrons Fermi level: -6.07513 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19131 0.25388 -6.06899 0.16155 0 338 -6.16569 0.23736 -6.00223 0.10847 0 339 -6.10687 0.19290 -5.99681 0.10454 0 340 -6.05865 0.15296 -5.97462 0.08931 1 337 -6.22962 0.27472 -6.04568 0.14229 1 338 -6.20639 0.26265 -5.97915 0.09230 1 339 -6.18153 0.24781 -5.95903 0.07949 1 340 -6.09741 0.18515 -5.95267 0.07571 No gap Forces in eV/Ang: 0 O -0.00007 0.01995 -0.34018 1 O 0.00004 0.00469 0.41853 2 O -0.47756 -0.00467 -0.67020 3 O 0.47757 -0.00463 -0.67013 4 O 0.00036 0.03228 0.01393 5 O -0.00149 0.01940 0.21771 6 O -0.02873 0.00035 -0.06559 7 O 0.02837 -0.00018 -0.06668 8 O -0.00361 -0.01184 -0.05438 9 O 0.00188 0.03156 -0.05329 10 O -0.02074 0.02228 -0.03794 11 O 0.02161 0.01898 -0.04042 12 O 0.00624 0.00406 -0.01437 13 O 0.01513 -0.01053 0.01709 14 O -0.00008 -0.00497 -0.34169 15 O 0.00048 0.01908 0.38521 16 O -0.47402 -0.00038 -0.66942 17 O 0.47413 -0.00039 -0.66935 18 O 0.00442 0.01245 0.10359 19 O -0.00169 -0.05703 0.17629 20 O -0.05018 -0.00709 -0.05129 21 O 0.04968 -0.00672 -0.05321 22 O -0.00005 0.01786 -0.03628 23 O 0.00297 -0.00717 0.05231 24 O -0.00105 0.00140 -0.01586 25 O 0.00344 0.00200 -0.02085 26 O -0.00219 0.02279 -0.04531 27 O 0.03780 0.05156 0.06124 28 O -0.04069 0.04595 0.05145 29 O -0.00011 -0.01303 -0.37160 30 O 0.00027 -0.01610 0.41132 31 O -0.47302 0.00476 -0.67184 32 O 0.47303 0.00470 -0.67180 33 O -0.00138 -0.05101 0.03273 34 O -0.00192 0.02744 0.78330 35 O -0.00369 0.00373 -0.07530 36 O 0.00340 0.00397 -0.07644 37 O 0.00124 -0.00325 0.16609 38 O 0.00421 -0.00126 -0.00876 39 O -0.00567 -0.00181 0.00896 40 O 0.00317 -0.00397 0.00504 41 O 0.06083 -0.02990 0.02267 42 O -0.05184 -0.02591 0.01950 43 O 0.00000 -0.00134 1.50774 44 O 0.00004 -0.00415 1.51921 45 O 0.00012 0.00548 1.51075 46 Ru 0.00002 0.00053 1.66398 47 Ru -0.00017 0.00878 -2.45853 48 Ru -0.00012 -0.03182 0.27004 49 Ru 0.00047 0.01623 -0.43704 50 Ru 0.00099 0.00235 -0.00410 51 Ru 0.00287 0.01932 0.04317 52 Ru 0.00294 0.02628 0.07438 53 Ru -0.00020 -0.00198 -0.01353 54 Ru 0.00001 0.00199 1.66317 55 Ru -0.00048 0.00152 -2.43657 56 Ru -0.00142 -0.04675 0.32350 57 Ru 0.00096 0.14061 -0.28739 58 Ru 0.00111 0.04047 -0.00245 59 Ru -0.00021 -0.00840 0.07634 60 Ru -0.00002 -0.00325 1.67593 61 Ru -0.00016 -0.01202 -2.45430 62 Ru -0.00077 0.05656 0.30986 63 Ru 0.00070 -0.16321 -0.28747 64 Ru 0.00101 0.00909 -0.06456 65 Ru 0.00127 -0.00393 -0.00158 66 Ru -0.00266 -0.01564 0.03500 67 O -0.01682 0.04600 0.00424 68 O -0.00287 0.02458 0.04175 69 O -0.02073 -0.01443 0.00694 70 Ni 0.00165 0.04083 -0.01959 71 Ni 0.00428 -0.01455 -0.00725 72 Ni 0.00324 -0.04383 -0.00750 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi 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 3.197249 -0.009544 20.158506 ( 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 -0.003332 0.106835 23.288697 ( 0.0000, 0.0000, 0.0000) 9 O 3.196795 0.003349 22.744316 ( 0.0000, 0.0000, 0.0000) 10 O 1.250446 1.546918 21.367528 ( 0.0000, 0.0000, 0.0000) 11 O 5.142286 1.546872 21.366402 ( 0.0000, 0.0000, 0.0000) 12 O -0.004790 0.040377 25.753470 ( 0.0000, 0.0000, 0.0000) 13 O 4.397355 1.548013 24.711771 ( 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 3.196723 3.108817 20.161938 ( 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 -0.003126 3.004602 23.293906 ( 0.0000, 0.0000, 0.0000) 23 O 3.195897 3.104184 22.563154 ( 0.0000, 0.0000, 0.0000) 24 O 1.236756 4.666327 21.423316 ( 0.0000, 0.0000, 0.0000) 25 O 5.156317 4.666490 21.423296 ( 0.0000, 0.0000, 0.0000) 26 O -0.003926 3.068790 25.761782 ( 0.0000, 0.0000, 0.0000) 27 O 4.425200 4.681123 24.699786 ( 0.0000, 0.0000, 0.0000) 28 O 1.965399 4.680154 24.694938 ( 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 3.197072 6.221158 20.164934 ( 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 -0.002140 6.220340 23.425167 ( 0.0000, 0.0000, 0.0000) 38 O 3.195845 6.209384 22.681594 ( 0.0000, 0.0000, 0.0000) 39 O 1.245850 7.769798 21.427337 ( 0.0000, 0.0000, 0.0000) 40 O 5.147490 7.769418 21.427053 ( 0.0000, 0.0000, 0.0000) 41 O 4.434979 7.739859 24.644855 ( 0.0000, 0.0000, 0.0000) 42 O 1.954936 7.744086 24.640880 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001237 -0.004184 21.414266 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196500 1.516906 21.438488 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194200 0.002637 24.917241 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003803 1.560502 24.692379 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001353 3.104903 21.416364 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196332 4.686449 21.432806 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001098 6.217800 21.486041 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196589 7.776548 21.471042 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194539 6.175016 24.958383 ( 0.0000, 0.0000, 0.0000) 67 O 3.182904 6.270089 26.640351 ( 0.0000, 0.0000, 0.0000) 68 O 3.197576 -0.108007 26.598152 ( 0.0000, 0.0000, 0.0000) 69 O 1.991150 1.546695 24.712960 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003090 7.828266 24.547649 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.002475 4.635063 24.555048 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194714 3.131276 24.515910 ( 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 09:09:44 -3.32 +inf -514.225925 2 1 +3.1211 iter: 2 09:10:49 -2.21 -2.43 -540.550615 3 1 +1.5978 iter: 3 09:11:54 -2.26 -1.41 -513.807016 3 1 +3.1399 iter: 4 09:12:59 -2.88 -2.95 -513.972367 3 1 +3.2688 iter: 5 09:14:04 -3.41 -2.92 -513.955064 2 1 +3.3830 iter: 6 09:15:09 -3.86 -3.42 -513.955163 3 1 +3.4218 iter: 7 09:16:14 -4.35 -3.26 -513.959245 3 1 +3.4511 iter: 8 09:17:19 -4.58 -3.26 -513.956026 3 1 +3.4231 iter: 9 09:18:24 -5.14 -3.80 -513.954717 2 1 +3.4194 iter: 10 09:19:29 -5.38 -3.69 -513.955099 2 1 +3.4188 iter: 11 09:20:33 -5.70 -3.91 -513.957377 2 1 +3.4056 iter: 12 09:21:39 -6.19 -3.91 -513.956536 2 1 +3.4011 iter: 13 09:22:44 -6.52 -4.00 -513.956418 2 1 +3.4068 iter: 14 09:23:49 -6.30 -4.12 -513.955012 2 1 +3.4080 iter: 15 09:24:53 -6.24 -4.14 -513.956481 2 1 +3.4032 iter: 16 09:25:59 -6.59 -4.21 -513.956460 2 1 +3.4021 iter: 17 09:27:03 -7.03 -4.31 -513.955940 2 1 +3.4029 iter: 18 09:28:09 -7.36 -4.64 -513.955805 2 1 +3.4036 iter: 19 09:29:14 -7.58 -4.68 -513.956032 2 1 +3.4037 Converged after 19 iterations. Dipole moment: (-54.495263, -48.447561, -0.279816) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.405100) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002708) 1 O ( 0.000000, 0.000000, 0.026037) 2 O ( 0.000000, 0.000000, -0.008403) 3 O ( 0.000000, 0.000000, -0.008399) 4 O ( 0.000000, 0.000000, -0.016027) 5 O ( 0.000000, 0.000000, -0.003634) 6 O ( 0.000000, 0.000000, -0.000549) 7 O ( 0.000000, 0.000000, -0.000553) 8 O ( 0.000000, 0.000000, 0.088453) 9 O ( 0.000000, 0.000000, 0.003413) 10 O ( 0.000000, 0.000000, -0.001480) 11 O ( 0.000000, 0.000000, -0.001463) 12 O ( 0.000000, 0.000000, -0.106214) 13 O ( 0.000000, 0.000000, 0.021786) 14 O ( 0.000000, 0.000000, 0.003169) 15 O ( 0.000000, 0.000000, 0.024026) 16 O ( 0.000000, 0.000000, -0.007258) 17 O ( 0.000000, 0.000000, -0.007256) 18 O ( 0.000000, 0.000000, -0.008567) 19 O ( 0.000000, 0.000000, -0.003704) 20 O ( 0.000000, 0.000000, -0.001303) 21 O ( 0.000000, 0.000000, -0.001304) 22 O ( 0.000000, 0.000000, 0.083781) 23 O ( 0.000000, 0.000000, 0.051067) 24 O ( 0.000000, 0.000000, -0.004497) 25 O ( 0.000000, 0.000000, -0.004485) 26 O ( 0.000000, 0.000000, -0.108656) 27 O ( 0.000000, 0.000000, 0.042926) 28 O ( 0.000000, 0.000000, 0.042759) 29 O ( 0.000000, 0.000000, 0.000577) 30 O ( 0.000000, 0.000000, 0.024850) 31 O ( 0.000000, 0.000000, -0.008497) 32 O ( 0.000000, 0.000000, -0.008497) 33 O ( 0.000000, 0.000000, -0.009907) 34 O ( 0.000000, 0.000000, -0.004398) 35 O ( 0.000000, 0.000000, -0.000757) 36 O ( 0.000000, 0.000000, -0.000770) 37 O ( 0.000000, 0.000000, 0.013043) 38 O ( 0.000000, 0.000000, 0.003771) 39 O ( 0.000000, 0.000000, -0.003551) 40 O ( 0.000000, 0.000000, -0.003502) 41 O ( 0.000000, 0.000000, 0.010250) 42 O ( 0.000000, 0.000000, 0.010207) 43 O ( 0.000000, 0.000000, 0.137608) 44 O ( 0.000000, 0.000000, 0.135924) 45 O ( 0.000000, 0.000000, 0.133739) 46 Ru ( 0.000000, 0.000000, -0.135412) 47 Ru ( 0.000000, 0.000000, 0.561796) 48 Ru ( 0.000000, 0.000000, -0.073328) 49 Ru ( 0.000000, 0.000000, 0.000859) 50 Ru ( 0.000000, 0.000000, -0.003288) 51 Ru ( 0.000000, 0.000000, -0.080261) 52 Ru ( 0.000000, 0.000000, -0.016651) 53 Ru ( 0.000000, 0.000000, -0.657035) 54 Ru ( 0.000000, 0.000000, -0.105276) 55 Ru ( 0.000000, 0.000000, 0.544516) 56 Ru ( 0.000000, 0.000000, -0.062836) 57 Ru ( 0.000000, 0.000000, 0.016286) 58 Ru ( 0.000000, 0.000000, 0.026815) 59 Ru ( 0.000000, 0.000000, -0.096445) 60 Ru ( 0.000000, 0.000000, -0.114489) 61 Ru ( 0.000000, 0.000000, 0.562152) 62 Ru ( 0.000000, 0.000000, -0.089874) 63 Ru ( 0.000000, 0.000000, 0.025690) 64 Ru ( 0.000000, 0.000000, -0.019240) 65 Ru ( 0.000000, 0.000000, 0.012221) 66 Ru ( 0.000000, 0.000000, -0.043228) 67 O ( 0.000000, 0.000000, -0.039813) 68 O ( 0.000000, 0.000000, -0.032023) 69 O ( 0.000000, 0.000000, 0.022064) 70 Ni ( 0.000000, 0.000000, 0.706547) 71 Ni ( 0.000000, 0.000000, 0.694826) 72 Ni ( 0.000000, 0.000000, 1.066253) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +386.059760 Potential: -538.916505 External: +0.000000 XC: -384.217913 Entropy (-ST): -1.629851 Local: +23.933551 -------------------------- Free energy: -514.770957 Extrapolated: -513.956032 Dipole-layer corrected work functions: 5.649492, 6.498429 eV Spin contamination: 2.355518 electrons Fermi level: -6.07396 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.18965 0.25359 -6.06759 0.16136 0 338 -6.16416 0.23712 -6.00187 0.10907 0 339 -6.10349 0.19110 -5.99546 0.10441 0 340 -6.05846 0.15378 -5.97414 0.08976 1 337 -6.22856 0.27478 -6.04514 0.14281 1 338 -6.20445 0.26222 -5.97792 0.09227 1 339 -6.18052 0.24792 -5.95792 0.07953 1 340 -6.09644 0.18532 -5.95156 0.07574 No gap Forces in eV/Ang: 0 O -0.00006 0.01941 -0.33957 1 O 0.00003 0.00540 0.41983 2 O -0.47736 -0.00458 -0.67017 3 O 0.47737 -0.00454 -0.67010 4 O 0.00016 0.02628 0.01096 5 O -0.00132 0.01806 0.21654 6 O -0.02844 0.00174 -0.06322 7 O 0.02810 0.00123 -0.06418 8 O -0.00633 0.01686 -0.03420 9 O 0.00061 0.02237 -0.05750 10 O -0.00892 0.01238 -0.03184 11 O 0.01057 0.00967 -0.03337 12 O 0.00512 -0.00576 -0.02843 13 O 0.00699 -0.00521 0.01735 14 O -0.00007 -0.00407 -0.34106 15 O 0.00043 0.01848 0.38435 16 O -0.47383 -0.00033 -0.66956 17 O 0.47394 -0.00034 -0.66949 18 O 0.00328 0.01067 0.07152 19 O -0.00157 -0.05425 0.17165 20 O -0.04965 -0.00809 -0.05047 21 O 0.04917 -0.00782 -0.05233 22 O 0.00063 -0.00463 -0.03057 23 O 0.00270 -0.00704 0.03765 24 O 0.00006 0.00871 -0.00891 25 O 0.00168 0.00928 -0.01368 26 O -0.00051 0.01820 -0.05050 27 O 0.01483 0.02365 0.06334 28 O -0.01993 0.02059 0.05525 29 O -0.00012 -0.01273 -0.37188 30 O 0.00027 -0.01609 0.41339 31 O -0.47249 0.00463 -0.67196 32 O 0.47250 0.00458 -0.67192 33 O -0.00155 -0.04196 0.02555 34 O -0.00170 0.02848 0.78267 35 O -0.00471 0.00322 -0.07316 36 O 0.00440 0.00351 -0.07434 37 O 0.00250 -0.00131 0.09754 38 O 0.00397 0.00412 0.00540 39 O -0.00145 -0.00484 0.00676 40 O -0.00002 -0.00724 0.00343 41 O 0.03369 -0.00616 0.03142 42 O -0.02867 -0.00325 0.02860 43 O 0.00000 -0.00102 1.50757 44 O 0.00004 -0.00400 1.51848 45 O 0.00012 0.00502 1.51061 46 Ru 0.00002 0.00037 1.66060 47 Ru -0.00016 0.00852 -2.45716 48 Ru -0.00008 -0.03643 0.27826 49 Ru 0.00041 0.01671 -0.43127 50 Ru 0.00064 0.00654 -0.03237 51 Ru 0.00245 0.02435 0.02669 52 Ru 0.00137 -0.03814 0.03634 53 Ru 0.00004 -0.00571 0.01616 54 Ru 0.00002 0.00210 1.65986 55 Ru -0.00048 0.00163 -2.43542 56 Ru -0.00130 -0.04387 0.34898 57 Ru 0.00089 0.13518 -0.28856 58 Ru 0.00148 0.02076 -0.03188 59 Ru 0.00069 -0.01225 0.06141 60 Ru -0.00002 -0.00314 1.67303 61 Ru -0.00017 -0.01195 -2.45261 62 Ru -0.00070 0.05844 0.32062 63 Ru 0.00065 -0.15899 -0.28827 64 Ru -0.00014 0.01513 0.00877 65 Ru 0.00048 0.00357 -0.01918 66 Ru -0.00103 0.02437 0.01059 67 O -0.00906 0.05022 0.02267 68 O -0.00299 0.01566 0.07217 69 O -0.01275 -0.01054 0.00678 70 Ni 0.00220 0.03097 -0.01485 71 Ni 0.00281 -0.00332 -0.00552 72 Ni 0.00231 -0.01426 -0.00976 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi 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 3.197295 -0.012851 20.159242 ( 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 -0.003792 0.108860 23.282210 ( 0.0000, 0.0000, 0.0000) 9 O 3.197133 0.006947 22.740527 ( 0.0000, 0.0000, 0.0000) 10 O 1.249479 1.549137 21.356895 ( 0.0000, 0.0000, 0.0000) 11 O 5.143382 1.548890 21.355532 ( 0.0000, 0.0000, 0.0000) 12 O -0.003676 0.041246 25.748225 ( 0.0000, 0.0000, 0.0000) 13 O 4.396741 1.545662 24.712088 ( 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 3.196893 3.110962 20.161727 ( 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 -0.003294 3.005204 23.288265 ( 0.0000, 0.0000, 0.0000) 23 O 3.196032 3.102659 22.560619 ( 0.0000, 0.0000, 0.0000) 24 O 1.237182 4.667153 21.424045 ( 0.0000, 0.0000, 0.0000) 25 O 5.156161 4.667526 21.423447 ( 0.0000, 0.0000, 0.0000) 26 O -0.003535 3.068870 25.756079 ( 0.0000, 0.0000, 0.0000) 27 O 4.425608 4.683585 24.706657 ( 0.0000, 0.0000, 0.0000) 28 O 1.965390 4.682150 24.700688 ( 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 3.197025 6.222232 20.166431 ( 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 -0.001887 6.221354 23.435274 ( 0.0000, 0.0000, 0.0000) 38 O 3.196041 6.208377 22.685502 ( 0.0000, 0.0000, 0.0000) 39 O 1.245633 7.769248 21.430752 ( 0.0000, 0.0000, 0.0000) 40 O 5.147715 7.768478 21.430207 ( 0.0000, 0.0000, 0.0000) 41 O 4.437842 7.740485 24.649726 ( 0.0000, 0.0000, 0.0000) 42 O 1.952807 7.745213 24.645218 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001192 -0.004437 21.411652 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196562 1.516193 21.437493 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194259 0.004458 24.928930 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003782 1.560390 24.683540 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001338 3.107356 21.414132 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196315 4.686864 21.435959 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000953 6.218157 21.484950 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196713 7.776392 21.475248 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194572 6.172970 24.964133 ( 0.0000, 0.0000, 0.0000) 67 O 3.181409 6.280545 26.646053 ( 0.0000, 0.0000, 0.0000) 68 O 3.197087 -0.109734 26.608722 ( 0.0000, 0.0000, 0.0000) 69 O 1.991434 1.543853 24.711891 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.002747 7.830124 24.550238 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.001840 4.637817 24.559009 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194962 3.127142 24.517223 ( 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 09:31:33 -2.38 +inf -513.963189 3 1 +3.3749 iter: 2 09:32:39 -3.15 -3.05 -514.109415 3 1 +3.3301 iter: 3 09:33:47 -3.55 -2.61 -514.060934 3 1 +3.5740 iter: 4 09:34:54 -3.82 -2.54 -513.979836 3 1 +3.3306 iter: 5 09:35:59 -4.52 -2.98 -513.966617 3 1 +3.3598 iter: 6 09:37:04 -4.97 -3.31 -513.958653 3 1 +3.3826 iter: 7 09:38:09 -5.06 -3.55 -513.957063 2 1 +3.4049 iter: 8 09:39:14 -5.23 -3.31 -513.959180 2 1 +3.3952 iter: 9 09:40:19 -5.38 -3.65 -513.959744 2 1 +3.3812 iter: 10 09:41:24 -5.45 -3.83 -513.958270 2 1 +3.4015 iter: 11 09:42:30 -5.53 -3.56 -513.958090 2 1 +3.3849 iter: 12 09:43:35 -5.67 -3.88 -513.960135 2 1 +3.3805 iter: 13 09:44:41 -6.28 -4.11 -513.959801 2 1 +3.3762 iter: 14 09:45:46 -6.40 -4.17 -513.958658 2 1 +3.3787 iter: 15 09:46:52 -6.88 -4.05 -513.959314 2 1 +3.3758 iter: 16 09:47:57 -6.98 -4.34 -513.959774 2 1 +3.3736 iter: 17 09:49:03 -7.02 -4.40 -513.959288 2 1 +3.3713 iter: 18 09:50:09 -7.05 -4.50 -513.959131 2 1 +3.3742 iter: 19 09:51:15 -7.10 -4.26 -513.959546 2 1 +3.3694 iter: 20 09:52:20 -7.26 -4.74 -513.959812 2 1 +3.3663 iter: 21 09:53:26 -7.53 -4.65 -513.959395 2 1 +3.3668 Converged after 21 iterations. Dipole moment: (-54.594253, -48.531731, -0.278342) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.372197) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002702) 1 O ( 0.000000, 0.000000, 0.026086) 2 O ( 0.000000, 0.000000, -0.008620) 3 O ( 0.000000, 0.000000, -0.008616) 4 O ( 0.000000, 0.000000, -0.016129) 5 O ( 0.000000, 0.000000, -0.003768) 6 O ( 0.000000, 0.000000, -0.000572) 7 O ( 0.000000, 0.000000, -0.000577) 8 O ( 0.000000, 0.000000, 0.087140) 9 O ( 0.000000, 0.000000, 0.003420) 10 O ( 0.000000, 0.000000, -0.001620) 11 O ( 0.000000, 0.000000, -0.001592) 12 O ( 0.000000, 0.000000, -0.107030) 13 O ( 0.000000, 0.000000, 0.023169) 14 O ( 0.000000, 0.000000, 0.003174) 15 O ( 0.000000, 0.000000, 0.024088) 16 O ( 0.000000, 0.000000, -0.007486) 17 O ( 0.000000, 0.000000, -0.007483) 18 O ( 0.000000, 0.000000, -0.008725) 19 O ( 0.000000, 0.000000, -0.003831) 20 O ( 0.000000, 0.000000, -0.001284) 21 O ( 0.000000, 0.000000, -0.001289) 22 O ( 0.000000, 0.000000, 0.082343) 23 O ( 0.000000, 0.000000, 0.050895) 24 O ( 0.000000, 0.000000, -0.004562) 25 O ( 0.000000, 0.000000, -0.004540) 26 O ( 0.000000, 0.000000, -0.113389) 27 O ( 0.000000, 0.000000, 0.043218) 28 O ( 0.000000, 0.000000, 0.043086) 29 O ( 0.000000, 0.000000, 0.000612) 30 O ( 0.000000, 0.000000, 0.024870) 31 O ( 0.000000, 0.000000, -0.008729) 32 O ( 0.000000, 0.000000, -0.008730) 33 O ( 0.000000, 0.000000, -0.010484) 34 O ( 0.000000, 0.000000, -0.004361) 35 O ( 0.000000, 0.000000, -0.000757) 36 O ( 0.000000, 0.000000, -0.000771) 37 O ( 0.000000, 0.000000, 0.013505) 38 O ( 0.000000, 0.000000, 0.004016) 39 O ( 0.000000, 0.000000, -0.003618) 40 O ( 0.000000, 0.000000, -0.003533) 41 O ( 0.000000, 0.000000, 0.009523) 42 O ( 0.000000, 0.000000, 0.009480) 43 O ( 0.000000, 0.000000, 0.138666) 44 O ( 0.000000, 0.000000, 0.137177) 45 O ( 0.000000, 0.000000, 0.134981) 46 Ru ( 0.000000, 0.000000, -0.138114) 47 Ru ( 0.000000, 0.000000, 0.566556) 48 Ru ( 0.000000, 0.000000, -0.074004) 49 Ru ( 0.000000, 0.000000, 0.000759) 50 Ru ( 0.000000, 0.000000, -0.000600) 51 Ru ( 0.000000, 0.000000, -0.082416) 52 Ru ( 0.000000, 0.000000, -0.017721) 53 Ru ( 0.000000, 0.000000, -0.663054) 54 Ru ( 0.000000, 0.000000, -0.107983) 55 Ru ( 0.000000, 0.000000, 0.549833) 56 Ru ( 0.000000, 0.000000, -0.063992) 57 Ru ( 0.000000, 0.000000, 0.016545) 58 Ru ( 0.000000, 0.000000, 0.028194) 59 Ru ( 0.000000, 0.000000, -0.099043) 60 Ru ( 0.000000, 0.000000, -0.117221) 61 Ru ( 0.000000, 0.000000, 0.565857) 62 Ru ( 0.000000, 0.000000, -0.091172) 63 Ru ( 0.000000, 0.000000, 0.025609) 64 Ru ( 0.000000, 0.000000, -0.014857) 65 Ru ( 0.000000, 0.000000, 0.011381) 66 Ru ( 0.000000, 0.000000, -0.044440) 67 O ( 0.000000, 0.000000, -0.040353) 68 O ( 0.000000, 0.000000, -0.032474) 69 O ( 0.000000, 0.000000, 0.023438) 70 Ni ( 0.000000, 0.000000, 0.687562) 71 Ni ( 0.000000, 0.000000, 0.681704) 72 Ni ( 0.000000, 0.000000, 1.080907) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.867134 Potential: -538.801957 External: +0.000000 XC: -384.160629 Entropy (-ST): -1.628744 Local: +23.950429 -------------------------- Free energy: -514.773767 Extrapolated: -513.959395 Dipole-layer corrected work functions: 5.649731, 6.494198 eV Spin contamination: 2.382917 electrons Fermi level: -6.07196 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.18564 0.25236 -6.06497 0.16084 0 338 -6.16133 0.23655 -6.00291 0.11131 0 339 -6.09763 0.18793 -5.99381 0.10466 0 340 -6.05837 0.15535 -5.97284 0.09022 1 337 -6.22676 0.27487 -6.04608 0.14522 1 338 -6.20195 0.26194 -5.97651 0.09266 1 339 -6.17888 0.24815 -5.95625 0.07973 1 340 -6.09371 0.18472 -5.94895 0.07539 No gap Forces in eV/Ang: 0 O -0.00005 0.01789 -0.33801 1 O -0.00001 0.00755 0.42388 2 O -0.47675 -0.00432 -0.67030 3 O 0.47675 -0.00429 -0.67024 4 O -0.00048 0.03979 0.01281 5 O -0.00085 0.00645 0.18608 6 O -0.03146 0.00170 -0.05852 7 O 0.03123 0.00115 -0.05927 8 O -0.01954 0.03907 0.02789 9 O -0.00202 -0.00299 -0.03413 10 O 0.00985 -0.04201 0.05143 11 O -0.01420 -0.04181 0.04924 12 O -0.00007 -0.00822 -0.01260 13 O 0.00811 -0.00664 0.02124 14 O -0.00005 -0.00163 -0.33926 15 O 0.00030 0.01681 0.38602 16 O -0.47334 -0.00038 -0.66985 17 O 0.47345 -0.00038 -0.66980 18 O 0.00138 -0.00436 0.06800 19 O -0.00133 -0.03844 0.13688 20 O -0.04933 -0.00697 -0.05110 21 O 0.04889 -0.00686 -0.05286 22 O -0.00433 -0.00789 0.02935 23 O 0.00543 0.00278 0.11535 24 O -0.00536 0.02121 -0.01060 25 O 0.00308 0.02066 -0.01306 26 O 0.00476 0.00033 -0.03695 27 O -0.00712 -0.02231 0.03488 28 O -0.00278 -0.03370 0.04838 29 O -0.00016 -0.01215 -0.37374 30 O 0.00028 -0.01570 0.42026 31 O -0.47164 0.00445 -0.67206 32 O 0.47166 0.00438 -0.67202 33 O -0.00213 -0.05174 0.02163 34 O -0.00105 0.03110 0.79164 35 O -0.00477 0.00207 -0.07501 36 O 0.00441 0.00246 -0.07630 37 O -0.00175 0.00621 -0.02977 38 O 0.00689 0.01839 0.01344 39 O 0.00315 -0.00618 -0.01856 40 O -0.00497 -0.00740 -0.01925 41 O -0.02797 0.02680 0.02542 42 O 0.02155 0.01691 0.02985 43 O -0.00000 -0.00110 1.50515 44 O 0.00005 -0.00362 1.51540 45 O 0.00010 0.00483 1.50795 46 Ru 0.00002 0.00045 1.65850 47 Ru -0.00012 0.00869 -2.45726 48 Ru 0.00007 -0.04860 0.28830 49 Ru 0.00010 0.01757 -0.43391 50 Ru -0.00047 0.01910 -0.07356 51 Ru 0.00327 0.03922 -0.01332 52 Ru -0.00037 -0.12715 0.01543 53 Ru -0.00055 -0.00247 0.07682 54 Ru 0.00002 0.00235 1.65795 55 Ru -0.00048 0.00040 -2.43624 56 Ru -0.00071 -0.03502 0.35705 57 Ru 0.00069 0.12971 -0.29084 58 Ru 0.00243 -0.00434 -0.08022 59 Ru 0.00320 -0.00514 0.00821 60 Ru -0.00000 -0.00340 1.67278 61 Ru -0.00018 -0.01129 -2.45283 62 Ru -0.00059 0.05952 0.34113 63 Ru 0.00055 -0.15733 -0.29150 64 Ru -0.00136 0.01989 0.08359 65 Ru -0.00060 0.00008 -0.06209 66 Ru 0.00068 0.09501 0.02920 67 O 0.02178 -0.01263 -0.01495 68 O -0.00451 0.04623 0.06884 69 O -0.01536 -0.01197 0.01567 70 Ni 0.00224 -0.00383 -0.01923 71 Ni -0.00196 0.01500 -0.00747 72 Ni 0.00046 0.04113 -0.01951 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi 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 3.197279 -0.011132 20.159312 ( 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 -0.003955 0.109266 23.283283 ( 0.0000, 0.0000, 0.0000) 9 O 3.197038 0.006250 22.740607 ( 0.0000, 0.0000, 0.0000) 10 O 1.249686 1.548285 21.359781 ( 0.0000, 0.0000, 0.0000) 11 O 5.143113 1.548057 21.358436 ( 0.0000, 0.0000, 0.0000) 12 O -0.003901 0.040717 25.749036 ( 0.0000, 0.0000, 0.0000) 13 O 4.397052 1.546097 24.712809 ( 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 3.196903 3.110490 20.163651 ( 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 -0.003296 3.004528 23.289269 ( 0.0000, 0.0000, 0.0000) 23 O 3.196104 3.103090 22.562091 ( 0.0000, 0.0000, 0.0000) 24 O 1.236928 4.667306 21.423655 ( 0.0000, 0.0000, 0.0000) 25 O 5.156352 4.667628 21.423136 ( 0.0000, 0.0000, 0.0000) 26 O -0.003603 3.069394 25.756473 ( 0.0000, 0.0000, 0.0000) 27 O 4.425815 4.683158 24.706749 ( 0.0000, 0.0000, 0.0000) 28 O 1.964958 4.681667 24.701136 ( 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 3.196996 6.220776 20.166496 ( 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 -0.001937 6.221131 23.434843 ( 0.0000, 0.0000, 0.0000) 38 O 3.196122 6.208828 22.684816 ( 0.0000, 0.0000, 0.0000) 39 O 1.245683 7.769233 21.429777 ( 0.0000, 0.0000, 0.0000) 40 O 5.147614 7.768526 21.429255 ( 0.0000, 0.0000, 0.0000) 41 O 4.437637 7.740336 24.649344 ( 0.0000, 0.0000, 0.0000) 42 O 1.952845 7.744865 24.645018 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001201 -0.004110 21.411280 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196608 1.516863 21.438085 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194256 0.002981 24.926962 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003794 1.560345 24.686673 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001301 3.106964 21.413614 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196353 4.686723 21.436107 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001002 6.218436 21.485942 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196682 7.776448 21.473401 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194543 6.174175 24.963122 ( 0.0000, 0.0000, 0.0000) 67 O 3.181941 6.278451 26.644721 ( 0.0000, 0.0000, 0.0000) 68 O 3.197125 -0.108817 26.607421 ( 0.0000, 0.0000, 0.0000) 69 O 1.991059 1.544303 24.712817 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.002793 7.830689 24.548806 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.001990 4.636637 24.557513 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194937 3.128270 24.514349 ( 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 09:55:46 -3.39 +inf -514.281836 3 1 +3.1272 iter: 2 09:56:52 -2.13 -2.40 -544.786567 3 1 +1.0603 iter: 3 09:57:57 -2.20 -1.39 -513.809606 4 1 +2.9382 iter: 4 09:59:03 -2.84 -2.94 -513.982592 3 1 +3.2624 iter: 5 10:00:09 -3.32 -2.93 -513.976998 3 1 +3.2969 iter: 6 10:01:15 -3.83 -3.15 -513.962168 3 1 +3.3708 iter: 7 10:02:20 -4.28 -3.15 -513.966246 3 1 +3.3816 iter: 8 10:03:25 -4.51 -3.04 -513.960378 3 1 +3.3831 iter: 9 10:04:32 -4.97 -3.57 -513.960256 2 1 +3.3745 iter: 10 10:05:38 -5.29 -3.74 -513.957894 2 1 +3.3815 iter: 11 10:06:43 -5.71 -3.40 -513.958059 2 1 +3.3626 iter: 12 10:07:49 -6.01 -3.75 -513.959235 2 1 +3.3638 iter: 13 10:08:54 -6.10 -3.97 -513.960678 2 1 +3.3577 iter: 14 10:10:00 -6.35 -4.07 -513.959367 2 1 +3.3584 iter: 15 10:11:05 -6.42 -4.19 -513.959660 2 1 +3.3588 iter: 16 10:12:11 -6.52 -4.45 -513.960646 2 1 +3.3547 iter: 17 10:13:16 -6.80 -4.09 -513.960973 2 1 +3.3531 iter: 18 10:14:21 -6.93 -4.00 -513.959801 2 1 +3.3569 iter: 19 10:15:27 -7.35 -4.63 -513.959867 2 1 +3.3578 iter: 20 10:16:32 -7.38 -4.71 -513.959820 2 1 +3.3586 iter: 21 10:17:38 -7.66 -4.96 -513.959676 2 1 +3.3593 Converged after 21 iterations. Dipole moment: (-54.559897, -48.597845, -0.278423) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.357802) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002594) 1 O ( 0.000000, 0.000000, 0.025946) 2 O ( 0.000000, 0.000000, -0.008580) 3 O ( 0.000000, 0.000000, -0.008575) 4 O ( 0.000000, 0.000000, -0.016047) 5 O ( 0.000000, 0.000000, -0.003630) 6 O ( 0.000000, 0.000000, -0.000594) 7 O ( 0.000000, 0.000000, -0.000599) 8 O ( 0.000000, 0.000000, 0.085868) 9 O ( 0.000000, 0.000000, 0.003106) 10 O ( 0.000000, 0.000000, -0.001577) 11 O ( 0.000000, 0.000000, -0.001547) 12 O ( 0.000000, 0.000000, -0.104320) 13 O ( 0.000000, 0.000000, 0.023153) 14 O ( 0.000000, 0.000000, 0.003063) 15 O ( 0.000000, 0.000000, 0.023920) 16 O ( 0.000000, 0.000000, -0.007465) 17 O ( 0.000000, 0.000000, -0.007463) 18 O ( 0.000000, 0.000000, -0.008706) 19 O ( 0.000000, 0.000000, -0.003712) 20 O ( 0.000000, 0.000000, -0.001293) 21 O ( 0.000000, 0.000000, -0.001297) 22 O ( 0.000000, 0.000000, 0.081227) 23 O ( 0.000000, 0.000000, 0.050531) 24 O ( 0.000000, 0.000000, -0.004442) 25 O ( 0.000000, 0.000000, -0.004413) 26 O ( 0.000000, 0.000000, -0.110889) 27 O ( 0.000000, 0.000000, 0.043306) 28 O ( 0.000000, 0.000000, 0.043195) 29 O ( 0.000000, 0.000000, 0.000529) 30 O ( 0.000000, 0.000000, 0.024734) 31 O ( 0.000000, 0.000000, -0.008686) 32 O ( 0.000000, 0.000000, -0.008687) 33 O ( 0.000000, 0.000000, -0.010511) 34 O ( 0.000000, 0.000000, -0.004298) 35 O ( 0.000000, 0.000000, -0.000770) 36 O ( 0.000000, 0.000000, -0.000784) 37 O ( 0.000000, 0.000000, 0.013310) 38 O ( 0.000000, 0.000000, 0.003636) 39 O ( 0.000000, 0.000000, -0.003469) 40 O ( 0.000000, 0.000000, -0.003382) 41 O ( 0.000000, 0.000000, 0.009589) 42 O ( 0.000000, 0.000000, 0.009550) 43 O ( 0.000000, 0.000000, 0.137436) 44 O ( 0.000000, 0.000000, 0.136027) 45 O ( 0.000000, 0.000000, 0.133833) 46 Ru ( 0.000000, 0.000000, -0.137777) 47 Ru ( 0.000000, 0.000000, 0.562747) 48 Ru ( 0.000000, 0.000000, -0.073628) 49 Ru ( 0.000000, 0.000000, 0.000959) 50 Ru ( 0.000000, 0.000000, 0.000017) 51 Ru ( 0.000000, 0.000000, -0.084288) 52 Ru ( 0.000000, 0.000000, -0.017694) 53 Ru ( 0.000000, 0.000000, -0.654197) 54 Ru ( 0.000000, 0.000000, -0.108221) 55 Ru ( 0.000000, 0.000000, 0.546439) 56 Ru ( 0.000000, 0.000000, -0.063846) 57 Ru ( 0.000000, 0.000000, 0.016660) 58 Ru ( 0.000000, 0.000000, 0.027669) 59 Ru ( 0.000000, 0.000000, -0.101703) 60 Ru ( 0.000000, 0.000000, -0.117340) 61 Ru ( 0.000000, 0.000000, 0.562072) 62 Ru ( 0.000000, 0.000000, -0.090876) 63 Ru ( 0.000000, 0.000000, 0.025392) 64 Ru ( 0.000000, 0.000000, -0.011472) 65 Ru ( 0.000000, 0.000000, 0.010628) 66 Ru ( 0.000000, 0.000000, -0.044188) 67 O ( 0.000000, 0.000000, -0.040012) 68 O ( 0.000000, 0.000000, -0.032087) 69 O ( 0.000000, 0.000000, 0.023397) 70 Ni ( 0.000000, 0.000000, 0.677526) 71 Ni ( 0.000000, 0.000000, 0.674026) 72 Ni ( 0.000000, 0.000000, 1.082054) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.864081 Potential: -538.792588 External: +0.000000 XC: -384.161214 Entropy (-ST): -1.630757 Local: +23.945424 -------------------------- Free energy: -514.775055 Extrapolated: -513.959676 Dipole-layer corrected work functions: 5.649924, 6.494635 eV Spin contamination: 2.365117 electrons Fermi level: -6.07228 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.18575 0.25224 -6.06564 0.16114 0 338 -6.16160 0.23652 -6.00267 0.11090 0 339 -6.09781 0.18783 -5.99411 0.10465 0 340 -6.05880 0.15545 -5.97336 0.09035 1 337 -6.22678 0.27473 -6.04757 0.14618 1 338 -6.20247 0.26205 -5.97729 0.09297 1 339 -6.17886 0.24794 -5.95691 0.07994 1 340 -6.09379 0.18452 -5.94984 0.07572 No gap Forces in eV/Ang: 0 O -0.00005 0.01802 -0.33826 1 O 0.00001 0.00677 0.42253 2 O -0.47683 -0.00442 -0.67038 3 O 0.47683 -0.00438 -0.67032 4 O -0.00035 0.02908 0.00617 5 O -0.00075 0.00966 0.19000 6 O -0.03137 0.00298 -0.05888 7 O 0.03112 0.00250 -0.05959 8 O -0.01658 0.04336 0.00138 9 O -0.00136 -0.00013 -0.05057 10 O 0.00935 -0.01986 0.01496 11 O -0.00970 -0.02020 0.01465 12 O 0.00176 -0.01397 -0.01141 13 O -0.00027 -0.01170 0.01814 14 O -0.00004 -0.00185 -0.33928 15 O 0.00031 0.01675 0.38683 16 O -0.47353 -0.00040 -0.66995 17 O 0.47364 -0.00040 -0.66989 18 O 0.00031 0.00154 0.02764 19 O -0.00121 -0.04308 0.14227 20 O -0.05010 -0.00868 -0.05073 21 O 0.04964 -0.00864 -0.05244 22 O -0.00271 -0.01465 -0.00114 23 O 0.00377 0.00164 0.07582 24 O -0.00337 0.01771 -0.00197 25 O 0.00327 0.01718 -0.00508 26 O 0.00509 0.00369 -0.02920 27 O -0.01006 -0.00085 0.02889 28 O 0.00312 -0.01048 0.04085 29 O -0.00013 -0.01197 -0.37320 30 O 0.00030 -0.01538 0.41861 31 O -0.47179 0.00458 -0.67223 32 O 0.47181 0.00452 -0.67219 33 O -0.00207 -0.03424 0.01069 34 O -0.00112 0.03216 0.79237 35 O -0.00650 0.00232 -0.07218 36 O 0.00614 0.00272 -0.07343 37 O -0.00142 0.00536 -0.01143 38 O 0.00533 0.01606 0.01528 39 O 0.00122 -0.00508 -0.00845 40 O -0.00234 -0.00695 -0.00973 41 O -0.01719 0.02602 0.01987 42 O 0.01310 0.01769 0.02333 43 O -0.00000 -0.00073 1.50491 44 O 0.00005 -0.00353 1.51524 45 O 0.00010 0.00439 1.50773 46 Ru 0.00002 0.00020 1.65900 47 Ru -0.00013 0.00783 -2.45701 48 Ru -0.00000 -0.04283 0.28543 49 Ru 0.00008 0.01665 -0.43593 50 Ru -0.00096 0.00745 -0.03291 51 Ru 0.00176 0.02244 0.00291 52 Ru -0.00096 -0.06763 0.02818 53 Ru -0.00094 0.00049 0.02670 54 Ru 0.00002 0.00221 1.65822 55 Ru -0.00048 0.00127 -2.43609 56 Ru -0.00080 -0.03627 0.36768 57 Ru 0.00074 0.13473 -0.28984 58 Ru 0.00121 -0.00610 -0.03890 59 Ru 0.00207 -0.00362 0.01820 60 Ru -0.00000 -0.00303 1.67273 61 Ru -0.00017 -0.01110 -2.45304 62 Ru -0.00076 0.05577 0.33749 63 Ru 0.00061 -0.16116 -0.29137 64 Ru -0.00111 0.01207 0.05393 65 Ru -0.00025 0.00106 -0.03612 66 Ru 0.00020 0.04543 0.00824 67 O 0.01683 0.01291 0.01345 68 O -0.00415 0.03800 0.06337 69 O -0.00553 -0.01906 0.00947 70 Ni 0.00177 -0.01144 -0.00651 71 Ni -0.00083 0.02683 0.00414 72 Ni -0.00041 0.02285 0.01377 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi 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 -0.009934 20.159713 ( 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 -0.004617 0.111201 23.282257 ( 0.0000, 0.0000, 0.0000) 9 O 3.197023 0.006690 22.738522 ( 0.0000, 0.0000, 0.0000) 10 O 1.249784 1.547665 21.359529 ( 0.0000, 0.0000, 0.0000) 11 O 5.142974 1.547386 21.358114 ( 0.0000, 0.0000, 0.0000) 12 O -0.003732 0.040212 25.747944 ( 0.0000, 0.0000, 0.0000) 13 O 4.397172 1.545485 24.714028 ( 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 3.196973 3.110727 20.166035 ( 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 -0.003418 3.003780 23.288429 ( 0.0000, 0.0000, 0.0000) 23 O 3.196301 3.103078 22.564202 ( 0.0000, 0.0000, 0.0000) 24 O 1.236734 4.668091 21.423460 ( 0.0000, 0.0000, 0.0000) 25 O 5.156564 4.668420 21.422776 ( 0.0000, 0.0000, 0.0000) 26 O -0.003421 3.070005 25.754477 ( 0.0000, 0.0000, 0.0000) 27 O 4.425944 4.683533 24.709638 ( 0.0000, 0.0000, 0.0000) 28 O 1.964610 4.681622 24.704309 ( 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 3.196911 6.219018 20.167227 ( 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 -0.001948 6.221371 23.437494 ( 0.0000, 0.0000, 0.0000) 38 O 3.196378 6.209283 22.685722 ( 0.0000, 0.0000, 0.0000) 39 O 1.245688 7.768939 21.429726 ( 0.0000, 0.0000, 0.0000) 40 O 5.147537 7.768132 21.429123 ( 0.0000, 0.0000, 0.0000) 41 O 4.437992 7.740938 24.650921 ( 0.0000, 0.0000, 0.0000) 42 O 1.952478 7.745232 24.646682 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001217 -0.003724 21.409498 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196708 1.517767 21.438428 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194253 0.000994 24.929611 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003822 1.560267 24.687381 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001237 3.107256 21.411697 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196430 4.686661 21.437632 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001023 6.219036 21.487551 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196687 7.776414 21.472305 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194529 6.175375 24.964220 ( 0.0000, 0.0000, 0.0000) 67 O 3.182364 6.279981 26.645518 ( 0.0000, 0.0000, 0.0000) 68 O 3.196919 -0.107701 26.610723 ( 0.0000, 0.0000, 0.0000) 69 O 1.990657 1.543405 24.713618 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.002695 7.831630 24.548080 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.001955 4.636883 24.557401 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194982 3.128497 24.512056 ( 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 10:19:58 -3.35 +inf -514.206649 3 1 +3.1593 iter: 2 10:21:03 -2.25 -2.47 -537.904118 3 1 +1.8109 iter: 3 10:22:09 -2.29 -1.43 -513.827999 3 1 +3.1131 iter: 4 10:23:15 -2.88 -2.94 -513.975963 3 1 +3.2947 iter: 5 10:24:20 -3.37 -2.97 -513.972235 3 1 +3.3133 iter: 6 10:25:25 -3.90 -3.20 -513.960312 2 1 +3.3791 iter: 7 10:26:31 -4.37 -3.26 -513.962693 3 1 +3.3901 iter: 8 10:27:36 -4.65 -3.13 -513.959863 2 1 +3.3857 iter: 9 10:28:41 -5.09 -3.60 -513.960012 2 1 +3.3756 iter: 10 10:29:47 -5.51 -3.79 -513.958466 2 1 +3.3786 iter: 11 10:30:53 -5.77 -3.59 -513.960034 2 1 +3.3610 iter: 12 10:31:58 -6.13 -3.97 -513.960270 2 1 +3.3658 iter: 13 10:33:03 -6.42 -4.10 -513.960954 2 1 +3.3611 iter: 14 10:34:09 -6.42 -4.07 -513.959815 2 1 +3.3629 iter: 15 10:35:15 -6.33 -4.28 -513.960733 2 1 +3.3629 iter: 16 10:36:20 -6.67 -4.28 -513.961037 2 1 +3.3610 iter: 17 10:37:26 -7.05 -4.17 -513.961087 2 1 +3.3610 iter: 18 10:38:31 -7.28 -4.16 -513.960445 2 1 +3.3648 iter: 19 10:39:36 -7.54 -4.69 -513.960523 2 1 +3.3634 Converged after 19 iterations. Dipole moment: (-54.538663, -48.741895, -0.278621) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.362997) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002548) 1 O ( 0.000000, 0.000000, 0.025938) 2 O ( 0.000000, 0.000000, -0.008572) 3 O ( 0.000000, 0.000000, -0.008567) 4 O ( 0.000000, 0.000000, -0.015932) 5 O ( 0.000000, 0.000000, -0.003550) 6 O ( 0.000000, 0.000000, -0.000612) 7 O ( 0.000000, 0.000000, -0.000617) 8 O ( 0.000000, 0.000000, 0.085552) 9 O ( 0.000000, 0.000000, 0.002915) 10 O ( 0.000000, 0.000000, -0.001570) 11 O ( 0.000000, 0.000000, -0.001528) 12 O ( 0.000000, 0.000000, -0.102360) 13 O ( 0.000000, 0.000000, 0.023333) 14 O ( 0.000000, 0.000000, 0.002999) 15 O ( 0.000000, 0.000000, 0.023871) 16 O ( 0.000000, 0.000000, -0.007477) 17 O ( 0.000000, 0.000000, -0.007474) 18 O ( 0.000000, 0.000000, -0.008738) 19 O ( 0.000000, 0.000000, -0.003664) 20 O ( 0.000000, 0.000000, -0.001293) 21 O ( 0.000000, 0.000000, -0.001298) 22 O ( 0.000000, 0.000000, 0.081036) 23 O ( 0.000000, 0.000000, 0.050492) 24 O ( 0.000000, 0.000000, -0.004386) 25 O ( 0.000000, 0.000000, -0.004342) 26 O ( 0.000000, 0.000000, -0.108989) 27 O ( 0.000000, 0.000000, 0.043714) 28 O ( 0.000000, 0.000000, 0.043642) 29 O ( 0.000000, 0.000000, 0.000501) 30 O ( 0.000000, 0.000000, 0.024714) 31 O ( 0.000000, 0.000000, -0.008675) 32 O ( 0.000000, 0.000000, -0.008676) 33 O ( 0.000000, 0.000000, -0.010660) 34 O ( 0.000000, 0.000000, -0.004268) 35 O ( 0.000000, 0.000000, -0.000778) 36 O ( 0.000000, 0.000000, -0.000793) 37 O ( 0.000000, 0.000000, 0.013470) 38 O ( 0.000000, 0.000000, 0.003436) 39 O ( 0.000000, 0.000000, -0.003393) 40 O ( 0.000000, 0.000000, -0.003292) 41 O ( 0.000000, 0.000000, 0.009663) 42 O ( 0.000000, 0.000000, 0.009631) 43 O ( 0.000000, 0.000000, 0.137195) 44 O ( 0.000000, 0.000000, 0.135799) 45 O ( 0.000000, 0.000000, 0.133663) 46 Ru ( 0.000000, 0.000000, -0.137743) 47 Ru ( 0.000000, 0.000000, 0.561964) 48 Ru ( 0.000000, 0.000000, -0.073558) 49 Ru ( 0.000000, 0.000000, 0.001246) 50 Ru ( 0.000000, 0.000000, 0.000127) 51 Ru ( 0.000000, 0.000000, -0.085003) 52 Ru ( 0.000000, 0.000000, -0.017545) 53 Ru ( 0.000000, 0.000000, -0.648073) 54 Ru ( 0.000000, 0.000000, -0.108610) 55 Ru ( 0.000000, 0.000000, 0.545839) 56 Ru ( 0.000000, 0.000000, -0.063774) 57 Ru ( 0.000000, 0.000000, 0.016723) 58 Ru ( 0.000000, 0.000000, 0.027243) 59 Ru ( 0.000000, 0.000000, -0.104128) 60 Ru ( 0.000000, 0.000000, -0.117689) 61 Ru ( 0.000000, 0.000000, 0.561856) 62 Ru ( 0.000000, 0.000000, -0.090701) 63 Ru ( 0.000000, 0.000000, 0.025291) 64 Ru ( 0.000000, 0.000000, -0.008825) 65 Ru ( 0.000000, 0.000000, 0.010629) 66 Ru ( 0.000000, 0.000000, -0.044451) 67 O ( 0.000000, 0.000000, -0.040142) 68 O ( 0.000000, 0.000000, -0.031934) 69 O ( 0.000000, 0.000000, 0.023551) 70 Ni ( 0.000000, 0.000000, 0.674236) 71 Ni ( 0.000000, 0.000000, 0.670500) 72 Ni ( 0.000000, 0.000000, 1.085165) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.877358 Potential: -538.811914 External: +0.000000 XC: -384.156141 Entropy (-ST): -1.631871 Local: +23.946110 -------------------------- Free energy: -514.776459 Extrapolated: -513.960523 Dipole-layer corrected work functions: 5.648433, 6.493745 eV Spin contamination: 2.353939 electrons Fermi level: -6.07109 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.18462 0.25227 -6.06359 0.16042 0 338 -6.16014 0.23633 -6.00157 0.11096 0 339 -6.09622 0.18750 -5.99292 0.10465 0 340 -6.05862 0.15629 -5.97271 0.09071 1 337 -6.22545 0.27466 -6.04674 0.14647 1 338 -6.20168 0.26227 -5.97581 0.09277 1 339 -6.17757 0.24787 -5.95618 0.08022 1 340 -6.09344 0.18522 -5.94888 0.07586 No gap Forces in eV/Ang: 0 O -0.00005 0.01758 -0.33655 1 O 0.00003 0.00634 0.42145 2 O -0.47630 -0.00429 -0.66903 3 O 0.47630 -0.00426 -0.66897 4 O -0.00048 0.01898 -0.00429 5 O -0.00040 0.00718 0.18013 6 O -0.03197 0.00471 -0.05588 7 O 0.03175 0.00430 -0.05648 8 O -0.01572 0.03450 -0.00548 9 O -0.00181 -0.00612 -0.04909 10 O 0.01205 -0.00498 0.00538 11 O -0.01163 -0.00483 0.00349 12 O 0.00206 -0.01200 0.00152 13 O -0.00803 -0.02032 0.01706 14 O -0.00001 -0.00133 -0.33722 15 O 0.00029 0.01614 0.38821 16 O -0.47315 -0.00048 -0.66853 17 O 0.47326 -0.00046 -0.66847 18 O -0.00131 0.00444 -0.00826 19 O -0.00088 -0.04268 0.13393 20 O -0.04994 -0.01041 -0.04894 21 O 0.04948 -0.01057 -0.05059 22 O -0.00488 -0.00359 -0.00664 23 O 0.00190 0.00274 0.05366 24 O -0.00191 0.01563 0.00851 25 O 0.00285 0.01459 0.00555 26 O 0.00583 -0.00252 -0.00585 27 O -0.01488 0.00702 0.01166 28 O 0.01130 -0.00040 0.02244 29 O -0.00012 -0.01160 -0.37151 30 O 0.00036 -0.01473 0.41857 31 O -0.47149 0.00458 -0.67079 32 O 0.47149 0.00451 -0.67074 33 O -0.00245 -0.01489 -0.00706 34 O -0.00101 0.03502 0.79387 35 O -0.00805 0.00207 -0.06687 36 O 0.00769 0.00255 -0.06817 37 O -0.00050 0.01106 -0.02581 38 O 0.00383 0.01663 0.02051 39 O -0.00007 -0.00204 -0.00665 40 O -0.00018 -0.00382 -0.00876 41 O -0.02738 0.03187 0.00735 42 O 0.02127 0.02201 0.01177 43 O -0.00000 -0.00043 1.50751 44 O 0.00006 -0.00319 1.51826 45 O 0.00009 0.00381 1.51052 46 Ru 0.00002 -0.00007 1.65960 47 Ru -0.00012 0.00689 -2.45099 48 Ru -0.00007 -0.03885 0.28966 49 Ru -0.00013 0.01597 -0.44034 50 Ru -0.00171 -0.00383 0.00859 51 Ru -0.00053 0.00885 0.01537 52 Ru -0.00107 -0.01199 0.03784 53 Ru -0.00332 0.00452 0.00178 54 Ru 0.00003 0.00242 1.65855 55 Ru -0.00048 0.00186 -2.43038 56 Ru -0.00080 -0.03382 0.38511 57 Ru 0.00073 0.14058 -0.28693 58 Ru -0.00011 -0.01347 0.00526 59 Ru 0.00133 0.00467 0.01728 60 Ru -0.00000 -0.00298 1.67343 61 Ru -0.00018 -0.01061 -2.44775 62 Ru -0.00099 0.04944 0.34670 63 Ru 0.00064 -0.16671 -0.28959 64 Ru -0.00042 -0.00129 0.04509 65 Ru -0.00074 -0.00746 -0.01192 66 Ru -0.00027 0.00628 -0.00342 67 O 0.01872 0.01438 0.02739 68 O -0.00513 0.05508 0.05042 69 O 0.00257 -0.02988 0.00620 70 Ni 0.00035 -0.01381 0.00371 71 Ni -0.00168 0.02564 0.01247 72 Ni -0.00232 0.01592 0.04843 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi 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 3.197254 -0.008737 20.160233 ( 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 -0.005879 0.113937 23.280370 ( 0.0000, 0.0000, 0.0000) 9 O 3.197018 0.007714 22.734183 ( 0.0000, 0.0000, 0.0000) 10 O 1.249996 1.547070 21.357850 ( 0.0000, 0.0000, 0.0000) 11 O 5.142713 1.546714 21.356242 ( 0.0000, 0.0000, 0.0000) 12 O -0.003293 0.039837 25.746176 ( 0.0000, 0.0000, 0.0000) 13 O 4.397101 1.543769 24.715527 ( 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 3.197053 3.111446 20.168543 ( 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 -0.003735 3.003714 23.286893 ( 0.0000, 0.0000, 0.0000) 23 O 3.196592 3.102793 22.568785 ( 0.0000, 0.0000, 0.0000) 24 O 1.236625 4.669443 21.423443 ( 0.0000, 0.0000, 0.0000) 25 O 5.156738 4.669787 21.422379 ( 0.0000, 0.0000, 0.0000) 26 O -0.002993 3.070292 25.751372 ( 0.0000, 0.0000, 0.0000) 27 O 4.425652 4.684626 24.713543 ( 0.0000, 0.0000, 0.0000) 28 O 1.964598 4.681936 24.708641 ( 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 3.196742 6.216858 20.168283 ( 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 -0.001951 6.222126 23.440578 ( 0.0000, 0.0000, 0.0000) 38 O 3.196805 6.210103 22.687650 ( 0.0000, 0.0000, 0.0000) 39 O 1.245668 7.768545 21.429977 ( 0.0000, 0.0000, 0.0000) 40 O 5.147470 7.767513 21.429182 ( 0.0000, 0.0000, 0.0000) 41 O 4.437846 7.742568 24.653365 ( 0.0000, 0.0000, 0.0000) 42 O 1.952544 7.746400 24.649235 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001268 -0.003377 21.407252 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196828 1.519285 21.439086 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194241 -0.001584 24.935465 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003938 1.560170 24.686917 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001158 3.107785 21.409289 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196558 4.686550 21.440439 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001028 6.219712 21.490118 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196696 7.776078 21.471386 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194516 6.176781 24.966560 ( 0.0000, 0.0000, 0.0000) 67 O 3.183069 6.283425 26.647853 ( 0.0000, 0.0000, 0.0000) 68 O 3.196459 -0.104779 26.617512 ( 0.0000, 0.0000, 0.0000) 69 O 1.990213 1.541045 24.714108 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.002505 7.832005 24.548062 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.001850 4.638790 24.558507 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.195014 3.128545 24.513472 ( 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 10:41:57 -2.95 +inf -514.324226 3 1 +3.6220 iter: 2 10:43:02 -1.84 -2.28 -557.788641 35 1 +4.2046 iter: 3 10:44:09 -1.96 -1.34 -514.245288 34 1 +2.1941 iter: 4 10:45:14 -2.59 -2.25 -514.000103 3 1 +3.0304 iter: 5 10:46:20 -3.16 -2.73 -514.011028 3 1 +3.1514 iter: 6 10:47:25 -3.41 -2.76 -513.958429 2 1 +3.2990 iter: 7 10:48:31 -3.75 -3.48 -513.957180 3 1 +3.3768 iter: 8 10:49:37 -4.32 -3.22 -513.968198 3 1 +3.3615 iter: 9 10:50:42 -4.90 -3.42 -513.962340 3 1 +3.3590 iter: 10 10:51:48 -5.28 -3.72 -513.960454 2 1 +3.3673 iter: 11 10:52:53 -5.62 -3.84 -513.962050 2 1 +3.3573 iter: 12 10:53:59 -5.87 -3.74 -513.962267 2 1 +3.3642 iter: 13 10:55:04 -6.11 -3.85 -513.960775 2 1 +3.3640 iter: 14 10:56:10 -5.99 -4.03 -513.959112 2 1 +3.3737 iter: 15 10:57:16 -6.09 -3.92 -513.961515 2 1 +3.3682 iter: 16 10:58:21 -6.58 -4.06 -513.960449 2 1 +3.3700 iter: 17 10:59:27 -6.94 -4.48 -513.960145 2 1 +3.3732 iter: 18 11:00:32 -7.20 -4.31 -513.960318 2 1 +3.3713 iter: 19 11:01:38 -7.44 -4.47 -513.960547 2 1 +3.3732 Converged after 19 iterations. Dipole moment: (-54.502051, -49.065747, -0.276630) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.369505) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002568) 1 O ( 0.000000, 0.000000, 0.025998) 2 O ( 0.000000, 0.000000, -0.008510) 3 O ( 0.000000, 0.000000, -0.008505) 4 O ( 0.000000, 0.000000, -0.015705) 5 O ( 0.000000, 0.000000, -0.003563) 6 O ( 0.000000, 0.000000, -0.000624) 7 O ( 0.000000, 0.000000, -0.000630) 8 O ( 0.000000, 0.000000, 0.085308) 9 O ( 0.000000, 0.000000, 0.002853) 10 O ( 0.000000, 0.000000, -0.001587) 11 O ( 0.000000, 0.000000, -0.001522) 12 O ( 0.000000, 0.000000, -0.100535) 13 O ( 0.000000, 0.000000, 0.023536) 14 O ( 0.000000, 0.000000, 0.002978) 15 O ( 0.000000, 0.000000, 0.023882) 16 O ( 0.000000, 0.000000, -0.007440) 17 O ( 0.000000, 0.000000, -0.007436) 18 O ( 0.000000, 0.000000, -0.008834) 19 O ( 0.000000, 0.000000, -0.003731) 20 O ( 0.000000, 0.000000, -0.001283) 21 O ( 0.000000, 0.000000, -0.001290) 22 O ( 0.000000, 0.000000, 0.081092) 23 O ( 0.000000, 0.000000, 0.050628) 24 O ( 0.000000, 0.000000, -0.004336) 25 O ( 0.000000, 0.000000, -0.004264) 26 O ( 0.000000, 0.000000, -0.107841) 27 O ( 0.000000, 0.000000, 0.043929) 28 O ( 0.000000, 0.000000, 0.043945) 29 O ( 0.000000, 0.000000, 0.000538) 30 O ( 0.000000, 0.000000, 0.024781) 31 O ( 0.000000, 0.000000, -0.008605) 32 O ( 0.000000, 0.000000, -0.008607) 33 O ( 0.000000, 0.000000, -0.011047) 34 O ( 0.000000, 0.000000, -0.004266) 35 O ( 0.000000, 0.000000, -0.000782) 36 O ( 0.000000, 0.000000, -0.000799) 37 O ( 0.000000, 0.000000, 0.013573) 38 O ( 0.000000, 0.000000, 0.003352) 39 O ( 0.000000, 0.000000, -0.003337) 40 O ( 0.000000, 0.000000, -0.003204) 41 O ( 0.000000, 0.000000, 0.009520) 42 O ( 0.000000, 0.000000, 0.009500) 43 O ( 0.000000, 0.000000, 0.136553) 44 O ( 0.000000, 0.000000, 0.135202) 45 O ( 0.000000, 0.000000, 0.133135) 46 Ru ( 0.000000, 0.000000, -0.136359) 47 Ru ( 0.000000, 0.000000, 0.559103) 48 Ru ( 0.000000, 0.000000, -0.073429) 49 Ru ( 0.000000, 0.000000, 0.001367) 50 Ru ( 0.000000, 0.000000, 0.000494) 51 Ru ( 0.000000, 0.000000, -0.085148) 52 Ru ( 0.000000, 0.000000, -0.017462) 53 Ru ( 0.000000, 0.000000, -0.643790) 54 Ru ( 0.000000, 0.000000, -0.107913) 55 Ru ( 0.000000, 0.000000, 0.543245) 56 Ru ( 0.000000, 0.000000, -0.063243) 57 Ru ( 0.000000, 0.000000, 0.016627) 58 Ru ( 0.000000, 0.000000, 0.027318) 59 Ru ( 0.000000, 0.000000, -0.108107) 60 Ru ( 0.000000, 0.000000, -0.116772) 61 Ru ( 0.000000, 0.000000, 0.559954) 62 Ru ( 0.000000, 0.000000, -0.090216) 63 Ru ( 0.000000, 0.000000, 0.025069) 64 Ru ( 0.000000, 0.000000, -0.006002) 65 Ru ( 0.000000, 0.000000, 0.012157) 66 Ru ( 0.000000, 0.000000, -0.045161) 67 O ( 0.000000, 0.000000, -0.040571) 68 O ( 0.000000, 0.000000, -0.032201) 69 O ( 0.000000, 0.000000, 0.023712) 70 Ni ( 0.000000, 0.000000, 0.670776) 71 Ni ( 0.000000, 0.000000, 0.666317) 72 Ni ( 0.000000, 0.000000, 1.092786) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.734547 Potential: -538.708332 External: +0.000000 XC: -384.118817 Entropy (-ST): -1.634934 Local: +23.949522 -------------------------- Free energy: -514.778014 Extrapolated: -513.960547 Dipole-layer corrected work functions: 5.649714, 6.488985 eV Spin contamination: 2.340702 electrons Fermi level: -6.06935 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.18276 0.25220 -6.06080 0.15954 0 338 -6.15774 0.23588 -6.00057 0.11151 0 339 -6.09598 0.18873 -5.99093 0.10448 0 340 -6.05817 0.15736 -5.97029 0.09027 1 337 -6.22376 0.27468 -6.04699 0.14811 1 338 -6.20117 0.26296 -5.97394 0.09269 1 339 -6.17636 0.24820 -5.95431 0.08014 1 340 -6.09040 0.18415 -5.94650 0.07548 No gap Forces in eV/Ang: 0 O -0.00006 0.01632 -0.33709 1 O 0.00005 0.00619 0.42094 2 O -0.47678 -0.00403 -0.66939 3 O 0.47677 -0.00400 -0.66933 4 O -0.00076 0.00639 -0.01309 5 O 0.00026 0.00243 0.15882 6 O -0.03365 0.00649 -0.05539 7 O 0.03348 0.00613 -0.05588 8 O -0.01170 0.02142 -0.01349 9 O -0.00169 -0.02055 -0.02114 10 O 0.01342 0.01154 0.00790 11 O -0.01307 0.01396 0.00283 12 O 0.00026 -0.01491 0.01896 13 O -0.01746 -0.02761 0.02149 14 O 0.00001 -0.00035 -0.33733 15 O 0.00026 0.01486 0.38987 16 O -0.47372 -0.00073 -0.66902 17 O 0.47384 -0.00069 -0.66896 18 O -0.00318 0.01044 -0.04404 19 O -0.00031 -0.04034 0.11481 20 O -0.05000 -0.01205 -0.05089 21 O 0.04950 -0.01250 -0.05256 22 O -0.00885 -0.00179 -0.00750 23 O -0.00193 0.00519 0.00879 24 O 0.00146 0.00533 0.02252 25 O 0.00057 0.00303 0.02079 26 O 0.00531 0.00208 0.02369 27 O -0.00660 0.01096 0.00105 28 O 0.00672 0.01775 0.00768 29 O -0.00011 -0.01097 -0.37225 30 O 0.00047 -0.01375 0.41969 31 O -0.47219 0.00460 -0.67115 32 O 0.47218 0.00453 -0.67111 33 O -0.00250 0.01036 -0.03198 34 O -0.00074 0.03797 0.79839 35 O -0.01038 0.00180 -0.06443 36 O 0.00999 0.00242 -0.06582 37 O 0.00162 0.01696 -0.03777 38 O 0.00030 0.01505 0.02300 39 O -0.00145 0.00509 -0.00585 40 O 0.00194 0.00425 -0.00851 41 O -0.02994 0.02833 -0.00537 42 O 0.02430 0.02207 -0.00167 43 O 0.00001 -0.00017 1.50321 44 O 0.00007 -0.00275 1.51454 45 O 0.00008 0.00313 1.50633 46 Ru 0.00004 -0.00010 1.66125 47 Ru -0.00011 0.00549 -2.45432 48 Ru -0.00011 -0.03411 0.29062 49 Ru -0.00050 0.01519 -0.45266 50 Ru -0.00281 -0.00957 0.03864 51 Ru -0.00278 -0.00194 0.01816 52 Ru -0.00223 0.04892 0.05348 53 Ru -0.00636 0.00243 -0.03832 54 Ru 0.00005 0.00246 1.65986 55 Ru -0.00049 0.00215 -2.43453 56 Ru -0.00076 -0.02824 0.39842 57 Ru 0.00068 0.14843 -0.29029 58 Ru -0.00158 -0.01800 0.03946 59 Ru 0.00060 0.00919 0.00631 60 Ru 0.00001 -0.00299 1.67522 61 Ru -0.00018 -0.00933 -2.45198 62 Ru -0.00140 0.03948 0.35404 63 Ru 0.00068 -0.17462 -0.29475 64 Ru -0.00001 -0.01373 0.00991 65 Ru -0.00079 -0.01367 -0.00370 66 Ru -0.00143 -0.02953 -0.00194 67 O 0.01986 0.00255 0.02680 68 O -0.00242 0.06209 0.02680 69 O 0.01113 -0.03866 0.00971 70 Ni -0.00250 -0.00152 0.00914 71 Ni -0.00308 0.00922 0.01113 72 Ni -0.00486 -0.00228 0.06692 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi 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 3.197236 -0.008371 20.160484 ( 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 -0.007006 0.115892 23.278653 ( 0.0000, 0.0000, 0.0000) 9 O 3.197027 0.008456 22.730489 ( 0.0000, 0.0000, 0.0000) 10 O 1.250272 1.546983 21.355861 ( 0.0000, 0.0000, 0.0000) 11 O 5.142399 1.546613 21.353995 ( 0.0000, 0.0000, 0.0000) 12 O -0.002870 0.039677 25.744949 ( 0.0000, 0.0000, 0.0000) 13 O 4.396713 1.541801 24.716570 ( 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 3.197067 3.112348 20.169201 ( 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 -0.004144 3.004261 23.285604 ( 0.0000, 0.0000, 0.0000) 23 O 3.196755 3.102441 22.572754 ( 0.0000, 0.0000, 0.0000) 24 O 1.236719 4.670459 21.423852 ( 0.0000, 0.0000, 0.0000) 25 O 5.156733 4.670792 21.422426 ( 0.0000, 0.0000, 0.0000) 26 O -0.002549 3.070194 25.749275 ( 0.0000, 0.0000, 0.0000) 27 O 4.425226 4.685757 24.716155 ( 0.0000, 0.0000, 0.0000) 28 O 1.964838 4.682624 24.711556 ( 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 3.196581 6.215864 20.168686 ( 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 -0.001915 6.223083 23.441867 ( 0.0000, 0.0000, 0.0000) 38 O 3.197113 6.210845 22.689611 ( 0.0000, 0.0000, 0.0000) 39 O 1.245626 7.768383 21.430371 ( 0.0000, 0.0000, 0.0000) 40 O 5.147468 7.767142 21.429376 ( 0.0000, 0.0000, 0.0000) 41 O 4.437139 7.744346 24.655174 ( 0.0000, 0.0000, 0.0000) 42 O 1.953153 7.747804 24.651101 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001349 -0.003274 21.405977 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196874 1.520486 21.439546 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194197 -0.002801 24.941512 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004125 1.560049 24.684925 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001126 3.108144 21.407956 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196664 4.686483 21.442641 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001015 6.219960 21.491804 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196706 7.775580 21.471029 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194496 6.177409 24.968972 ( 0.0000, 0.0000, 0.0000) 67 O 3.183738 6.286610 26.650351 ( 0.0000, 0.0000, 0.0000) 68 O 3.196061 -0.101597 26.623795 ( 0.0000, 0.0000, 0.0000) 69 O 1.990105 1.538398 24.714091 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.002376 7.831708 24.548865 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.001763 4.641145 24.560207 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194971 3.128188 24.518166 ( 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 11:03:59 -3.04 +inf -514.183381 3 1 +3.0710 iter: 2 11:05:04 -2.28 -2.46 -536.211692 2 1 +1.9515 iter: 3 11:06:10 -2.34 -1.44 -513.876877 3 1 +3.2437 iter: 4 11:07:15 -2.90 -2.69 -513.952306 3 1 +3.2807 iter: 5 11:08:20 -3.39 -3.13 -513.966098 3 1 +3.3530 iter: 6 11:09:26 -3.89 -3.40 -513.959602 3 1 +3.3909 iter: 7 11:10:31 -4.42 -3.27 -513.962122 2 1 +3.4081 iter: 8 11:11:36 -4.65 -3.15 -513.960694 2 1 +3.3921 iter: 9 11:12:42 -5.20 -3.73 -513.959869 2 1 +3.3868 iter: 10 11:13:47 -5.52 -3.68 -513.959834 2 1 +3.3863 iter: 11 11:14:53 -5.74 -3.77 -513.961307 2 1 +3.3789 iter: 12 11:15:58 -5.95 -4.12 -513.962817 2 1 +3.3759 iter: 13 11:17:04 -6.23 -3.90 -513.960765 2 1 +3.3715 iter: 14 11:18:09 -6.22 -4.07 -513.959748 2 1 +3.3874 iter: 15 11:19:15 -6.20 -3.70 -513.960751 2 1 +3.3800 iter: 16 11:20:20 -6.66 -4.36 -513.960790 2 1 +3.3801 iter: 17 11:21:26 -6.81 -4.33 -513.961073 2 1 +3.3791 iter: 18 11:22:31 -7.42 -4.63 -513.960916 2 1 +3.3799 Converged after 18 iterations. Dipole moment: (-54.461227, -49.381761, -0.275285) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.377943) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002558) 1 O ( 0.000000, 0.000000, 0.025882) 2 O ( 0.000000, 0.000000, -0.008517) 3 O ( 0.000000, 0.000000, -0.008511) 4 O ( 0.000000, 0.000000, -0.015289) 5 O ( 0.000000, 0.000000, -0.003501) 6 O ( 0.000000, 0.000000, -0.000643) 7 O ( 0.000000, 0.000000, -0.000650) 8 O ( 0.000000, 0.000000, 0.084498) 9 O ( 0.000000, 0.000000, 0.002769) 10 O ( 0.000000, 0.000000, -0.001632) 11 O ( 0.000000, 0.000000, -0.001553) 12 O ( 0.000000, 0.000000, -0.099065) 13 O ( 0.000000, 0.000000, 0.023792) 14 O ( 0.000000, 0.000000, 0.002923) 15 O ( 0.000000, 0.000000, 0.023765) 16 O ( 0.000000, 0.000000, -0.007465) 17 O ( 0.000000, 0.000000, -0.007460) 18 O ( 0.000000, 0.000000, -0.008848) 19 O ( 0.000000, 0.000000, -0.003721) 20 O ( 0.000000, 0.000000, -0.001266) 21 O ( 0.000000, 0.000000, -0.001275) 22 O ( 0.000000, 0.000000, 0.080730) 23 O ( 0.000000, 0.000000, 0.051216) 24 O ( 0.000000, 0.000000, -0.004274) 25 O ( 0.000000, 0.000000, -0.004176) 26 O ( 0.000000, 0.000000, -0.107133) 27 O ( 0.000000, 0.000000, 0.044598) 28 O ( 0.000000, 0.000000, 0.044678) 29 O ( 0.000000, 0.000000, 0.000531) 30 O ( 0.000000, 0.000000, 0.024658) 31 O ( 0.000000, 0.000000, -0.008614) 32 O ( 0.000000, 0.000000, -0.008615) 33 O ( 0.000000, 0.000000, -0.011221) 34 O ( 0.000000, 0.000000, -0.004257) 35 O ( 0.000000, 0.000000, -0.000783) 36 O ( 0.000000, 0.000000, -0.000802) 37 O ( 0.000000, 0.000000, 0.014199) 38 O ( 0.000000, 0.000000, 0.003353) 39 O ( 0.000000, 0.000000, -0.003268) 40 O ( 0.000000, 0.000000, -0.003105) 41 O ( 0.000000, 0.000000, 0.009475) 42 O ( 0.000000, 0.000000, 0.009465) 43 O ( 0.000000, 0.000000, 0.136956) 44 O ( 0.000000, 0.000000, 0.135675) 45 O ( 0.000000, 0.000000, 0.133664) 46 Ru ( 0.000000, 0.000000, -0.136684) 47 Ru ( 0.000000, 0.000000, 0.560194) 48 Ru ( 0.000000, 0.000000, -0.074268) 49 Ru ( 0.000000, 0.000000, 0.001418) 50 Ru ( 0.000000, 0.000000, 0.001554) 51 Ru ( 0.000000, 0.000000, -0.083470) 52 Ru ( 0.000000, 0.000000, -0.017128) 53 Ru ( 0.000000, 0.000000, -0.638290) 54 Ru ( 0.000000, 0.000000, -0.108568) 55 Ru ( 0.000000, 0.000000, 0.544606) 56 Ru ( 0.000000, 0.000000, -0.063232) 57 Ru ( 0.000000, 0.000000, 0.016651) 58 Ru ( 0.000000, 0.000000, 0.028183) 59 Ru ( 0.000000, 0.000000, -0.110361) 60 Ru ( 0.000000, 0.000000, -0.117470) 61 Ru ( 0.000000, 0.000000, 0.561774) 62 Ru ( 0.000000, 0.000000, -0.090703) 63 Ru ( 0.000000, 0.000000, 0.025014) 64 Ru ( 0.000000, 0.000000, -0.003225) 65 Ru ( 0.000000, 0.000000, 0.013427) 66 Ru ( 0.000000, 0.000000, -0.045811) 67 O ( 0.000000, 0.000000, -0.041060) 68 O ( 0.000000, 0.000000, -0.031620) 69 O ( 0.000000, 0.000000, 0.023929) 70 Ni ( 0.000000, 0.000000, 0.665098) 71 Ni ( 0.000000, 0.000000, 0.661360) 72 Ni ( 0.000000, 0.000000, 1.096566) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.483848 Potential: -538.518767 External: +0.000000 XC: -384.062051 Entropy (-ST): -1.636537 Local: +23.954322 -------------------------- Free energy: -514.779184 Extrapolated: -513.960916 Dipole-layer corrected work functions: 5.649661, 6.484851 eV Spin contamination: 2.330789 electrons Fermi level: -6.06726 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.18090 0.25234 -6.05739 0.15845 0 338 -6.15462 0.23517 -5.99884 0.11178 0 339 -6.09441 0.18916 -5.98832 0.10410 0 340 -6.05744 0.15850 -5.96836 0.09037 1 337 -6.22155 0.27463 -6.04629 0.14926 1 338 -6.19890 0.26286 -5.97154 0.09248 1 339 -6.17461 0.24842 -5.95212 0.08008 1 340 -6.08815 0.18401 -5.94391 0.07519 No gap Forces in eV/Ang: 0 O -0.00005 0.01612 -0.33801 1 O 0.00007 0.00619 0.41981 2 O -0.47713 -0.00389 -0.66937 3 O 0.47712 -0.00386 -0.66931 4 O -0.00093 0.00353 -0.01203 5 O 0.00081 -0.00104 0.14911 6 O -0.03476 0.00711 -0.05549 7 O 0.03462 0.00676 -0.05588 8 O -0.00931 0.01441 -0.01613 9 O -0.00174 -0.03306 0.00521 10 O 0.01147 0.01434 0.01582 11 O -0.01331 0.01830 0.00810 12 O -0.00167 -0.01683 0.02123 13 O -0.01695 -0.02453 0.02600 14 O 0.00004 -0.00056 -0.33796 15 O 0.00027 0.01372 0.39042 16 O -0.47409 -0.00082 -0.66911 17 O 0.47422 -0.00076 -0.66904 18 O -0.00365 0.01056 -0.03535 19 O 0.00032 -0.03721 0.10597 20 O -0.04908 -0.01223 -0.05335 21 O 0.04848 -0.01287 -0.05512 22 O -0.01281 -0.00939 0.00054 23 O -0.00182 0.01194 -0.00271 24 O 0.00098 -0.00420 0.02838 25 O 0.00032 -0.00648 0.02723 26 O 0.00396 0.00670 0.03036 27 O 0.00358 0.00636 -0.00105 28 O -0.00253 0.02424 0.00723 29 O -0.00012 -0.01044 -0.37308 30 O 0.00058 -0.01281 0.42048 31 O -0.47276 0.00454 -0.67112 32 O 0.47273 0.00447 -0.67107 33 O -0.00216 0.01557 -0.03697 34 O -0.00039 0.03913 0.80419 35 O -0.01140 0.00169 -0.06360 36 O 0.01095 0.00241 -0.06508 37 O 0.00214 0.01836 -0.02690 38 O -0.00219 0.00948 0.01968 39 O -0.00315 0.00576 -0.00872 40 O 0.00296 0.00539 -0.01177 41 O -0.01873 0.01796 -0.01333 42 O 0.01687 0.01841 -0.01095 43 O 0.00002 -0.00017 1.50691 44 O 0.00008 -0.00249 1.51893 45 O 0.00007 0.00279 1.51050 46 Ru 0.00004 -0.00023 1.66126 47 Ru -0.00011 0.00435 -2.45376 48 Ru -0.00013 -0.03243 0.29723 49 Ru -0.00079 0.01501 -0.45528 50 Ru -0.00292 -0.00860 0.04680 51 Ru -0.00363 -0.01338 0.02299 52 Ru -0.00274 0.06833 0.04146 53 Ru -0.00826 -0.00065 -0.03164 54 Ru 0.00006 0.00255 1.65971 55 Ru -0.00052 0.00234 -2.43475 56 Ru -0.00078 -0.02319 0.40464 57 Ru 0.00067 0.15380 -0.28730 58 Ru -0.00176 -0.01277 0.05215 59 Ru 0.00004 0.01765 0.00395 60 Ru 0.00002 -0.00295 1.67530 61 Ru -0.00019 -0.00832 -2.45167 62 Ru -0.00181 0.03341 0.36201 63 Ru 0.00072 -0.18024 -0.29291 64 Ru 0.00033 -0.01344 -0.01442 65 Ru -0.00074 -0.01203 0.00712 66 Ru -0.00106 -0.03505 -0.00115 67 O 0.01579 -0.00903 0.01637 68 O -0.00124 0.04002 0.00212 69 O 0.00771 -0.03532 0.01442 70 Ni -0.00460 0.01390 0.00959 71 Ni -0.00387 -0.00855 0.00700 72 Ni -0.00623 -0.01522 0.04832 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi 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 3.197211 -0.008114 20.160467 ( 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 -0.007800 0.116871 23.277692 ( 0.0000, 0.0000, 0.0000) 9 O 3.197003 0.008278 22.728426 ( 0.0000, 0.0000, 0.0000) 10 O 1.250599 1.547211 21.355221 ( 0.0000, 0.0000, 0.0000) 11 O 5.142014 1.546914 21.353071 ( 0.0000, 0.0000, 0.0000) 12 O -0.002667 0.039424 25.744871 ( 0.0000, 0.0000, 0.0000) 13 O 4.396215 1.540254 24.717370 ( 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 3.197006 3.113034 20.168884 ( 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 -0.004615 3.004733 23.285177 ( 0.0000, 0.0000, 0.0000) 23 O 3.196810 3.102438 22.575678 ( 0.0000, 0.0000, 0.0000) 24 O 1.236843 4.670855 21.424545 ( 0.0000, 0.0000, 0.0000) 25 O 5.156674 4.671138 21.422883 ( 0.0000, 0.0000, 0.0000) 26 O -0.002246 3.070091 25.748845 ( 0.0000, 0.0000, 0.0000) 27 O 4.424989 4.686572 24.717015 ( 0.0000, 0.0000, 0.0000) 28 O 1.964961 4.683535 24.712749 ( 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 3.196453 6.215607 20.168326 ( 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 -0.001864 6.223926 23.441489 ( 0.0000, 0.0000, 0.0000) 38 O 3.197237 6.211438 22.690829 ( 0.0000, 0.0000, 0.0000) 39 O 1.245543 7.768448 21.430372 ( 0.0000, 0.0000, 0.0000) 40 O 5.147523 7.767083 21.429205 ( 0.0000, 0.0000, 0.0000) 41 O 4.436284 7.745617 24.655666 ( 0.0000, 0.0000, 0.0000) 42 O 1.953916 7.748904 24.651658 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001444 -0.003354 21.406158 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196837 1.521028 21.440278 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194119 -0.002504 24.945244 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004380 1.559920 24.683357 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001137 3.108164 21.408201 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196724 4.686646 21.443984 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001003 6.219869 21.492273 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196700 7.775133 21.470855 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194466 6.177383 24.970247 ( 0.0000, 0.0000, 0.0000) 67 O 3.184363 6.287935 26.651884 ( 0.0000, 0.0000, 0.0000) 68 O 3.195820 -0.098887 26.627226 ( 0.0000, 0.0000, 0.0000) 69 O 1.990151 1.536275 24.714083 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.002387 7.831338 24.549675 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.001784 4.642648 24.561417 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194826 3.127734 24.523335 ( 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 11:24:51 -3.31 +inf -514.371707 2 1 +3.0256 iter: 2 11:25:57 -2.01 -2.34 -554.078321 4 1 +0.3997 iter: 3 11:27:03 -2.13 -1.35 -513.806746 4 1 +2.9205 iter: 4 11:28:09 -2.81 -2.89 -513.955510 3 1 +3.2368 iter: 5 11:29:14 -3.34 -3.18 -513.956101 3 1 +3.3419 iter: 6 11:30:20 -3.80 -3.29 -513.964108 3 1 +3.4052 iter: 7 11:31:25 -4.20 -3.19 -513.963255 3 1 +3.4017 iter: 8 11:32:31 -4.48 -3.14 -513.961807 3 1 +3.3890 iter: 9 11:33:37 -4.99 -3.76 -513.961457 2 1 +3.3845 iter: 10 11:34:42 -5.42 -3.81 -513.960405 2 1 +3.3856 iter: 11 11:35:48 -5.62 -3.71 -513.962527 2 1 +3.3694 iter: 12 11:36:53 -6.07 -3.97 -513.962384 2 1 +3.3729 iter: 13 11:37:59 -6.48 -4.13 -513.962063 2 1 +3.3711 iter: 14 11:39:04 -6.44 -4.15 -513.961019 2 1 +3.3755 iter: 15 11:40:10 -6.42 -4.27 -513.962148 2 1 +3.3741 iter: 16 11:41:16 -6.85 -4.25 -513.961841 2 1 +3.3747 iter: 17 11:42:21 -7.15 -4.46 -513.961546 2 1 +3.3757 iter: 18 11:43:27 -7.17 -4.67 -513.961478 2 1 +3.3809 iter: 19 11:44:32 -7.32 -4.34 -513.961699 2 1 +3.3779 iter: 20 11:45:38 -7.87 -4.79 -513.961770 2 1 +3.3775 Converged after 20 iterations. Dipole moment: (-54.404646, -49.631909, -0.275275) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.375885) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002554) 1 O ( 0.000000, 0.000000, 0.025844) 2 O ( 0.000000, 0.000000, -0.008521) 3 O ( 0.000000, 0.000000, -0.008515) 4 O ( 0.000000, 0.000000, -0.015052) 5 O ( 0.000000, 0.000000, -0.003505) 6 O ( 0.000000, 0.000000, -0.000640) 7 O ( 0.000000, 0.000000, -0.000650) 8 O ( 0.000000, 0.000000, 0.083493) 9 O ( 0.000000, 0.000000, 0.002759) 10 O ( 0.000000, 0.000000, -0.001641) 11 O ( 0.000000, 0.000000, -0.001553) 12 O ( 0.000000, 0.000000, -0.097728) 13 O ( 0.000000, 0.000000, 0.023813) 14 O ( 0.000000, 0.000000, 0.002887) 15 O ( 0.000000, 0.000000, 0.023738) 16 O ( 0.000000, 0.000000, -0.007488) 17 O ( 0.000000, 0.000000, -0.007483) 18 O ( 0.000000, 0.000000, -0.008865) 19 O ( 0.000000, 0.000000, -0.003759) 20 O ( 0.000000, 0.000000, -0.001240) 21 O ( 0.000000, 0.000000, -0.001249) 22 O ( 0.000000, 0.000000, 0.080352) 23 O ( 0.000000, 0.000000, 0.051317) 24 O ( 0.000000, 0.000000, -0.004249) 25 O ( 0.000000, 0.000000, -0.004131) 26 O ( 0.000000, 0.000000, -0.106716) 27 O ( 0.000000, 0.000000, 0.044492) 28 O ( 0.000000, 0.000000, 0.044583) 29 O ( 0.000000, 0.000000, 0.000507) 30 O ( 0.000000, 0.000000, 0.024653) 31 O ( 0.000000, 0.000000, -0.008624) 32 O ( 0.000000, 0.000000, -0.008625) 33 O ( 0.000000, 0.000000, -0.011419) 34 O ( 0.000000, 0.000000, -0.004262) 35 O ( 0.000000, 0.000000, -0.000772) 36 O ( 0.000000, 0.000000, -0.000794) 37 O ( 0.000000, 0.000000, 0.014234) 38 O ( 0.000000, 0.000000, 0.003374) 39 O ( 0.000000, 0.000000, -0.003248) 40 O ( 0.000000, 0.000000, -0.003065) 41 O ( 0.000000, 0.000000, 0.009219) 42 O ( 0.000000, 0.000000, 0.009210) 43 O ( 0.000000, 0.000000, 0.136744) 44 O ( 0.000000, 0.000000, 0.135556) 45 O ( 0.000000, 0.000000, 0.133542) 46 Ru ( 0.000000, 0.000000, -0.136088) 47 Ru ( 0.000000, 0.000000, 0.558792) 48 Ru ( 0.000000, 0.000000, -0.074724) 49 Ru ( 0.000000, 0.000000, 0.001599) 50 Ru ( 0.000000, 0.000000, 0.001443) 51 Ru ( 0.000000, 0.000000, -0.082057) 52 Ru ( 0.000000, 0.000000, -0.016731) 53 Ru ( 0.000000, 0.000000, -0.632676) 54 Ru ( 0.000000, 0.000000, -0.108569) 55 Ru ( 0.000000, 0.000000, 0.543565) 56 Ru ( 0.000000, 0.000000, -0.062768) 57 Ru ( 0.000000, 0.000000, 0.016757) 58 Ru ( 0.000000, 0.000000, 0.027910) 59 Ru ( 0.000000, 0.000000, -0.112738) 60 Ru ( 0.000000, 0.000000, -0.117440) 61 Ru ( 0.000000, 0.000000, 0.560768) 62 Ru ( 0.000000, 0.000000, -0.090621) 63 Ru ( 0.000000, 0.000000, 0.024939) 64 Ru ( 0.000000, 0.000000, -0.001615) 65 Ru ( 0.000000, 0.000000, 0.014650) 66 Ru ( 0.000000, 0.000000, -0.045894) 67 O ( 0.000000, 0.000000, -0.041151) 68 O ( 0.000000, 0.000000, -0.031237) 69 O ( 0.000000, 0.000000, 0.023916) 70 Ni ( 0.000000, 0.000000, 0.658869) 71 Ni ( 0.000000, 0.000000, 0.657789) 72 Ni ( 0.000000, 0.000000, 1.099056) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.234229 Potential: -538.324587 External: +0.000000 XC: -384.009329 Entropy (-ST): -1.636494 Local: +23.956164 -------------------------- Free energy: -514.780017 Extrapolated: -513.961770 Dipole-layer corrected work functions: 5.649135, 6.484295 eV Spin contamination: 2.319331 electrons Fermi level: -6.06671 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.18082 0.25262 -6.05598 0.15773 0 338 -6.15300 0.23442 -5.99875 0.11211 0 339 -6.09328 0.18868 -5.98728 0.10375 0 340 -6.05767 0.15914 -5.96811 0.09056 1 337 -6.22110 0.27467 -6.04618 0.14962 1 338 -6.19764 0.26246 -5.97081 0.09236 1 339 -6.17398 0.24837 -5.95178 0.08020 1 340 -6.08812 0.18443 -5.94338 0.07520 No gap Forces in eV/Ang: 0 O -0.00004 0.01630 -0.33881 1 O 0.00007 0.00604 0.41912 2 O -0.47691 -0.00389 -0.66956 3 O 0.47689 -0.00385 -0.66949 4 O -0.00089 0.00307 -0.00254 5 O 0.00110 0.00012 0.15114 6 O -0.03496 0.00714 -0.05615 7 O 0.03482 0.00675 -0.05660 8 O -0.00844 0.01270 -0.00629 9 O -0.00079 -0.03313 0.00545 10 O 0.00694 0.01001 0.02066 11 O -0.01066 0.01327 0.01202 12 O -0.00233 -0.01670 0.00900 13 O -0.01095 -0.01172 0.02555 14 O 0.00005 -0.00124 -0.33874 15 O 0.00031 0.01295 0.39073 16 O -0.47382 -0.00075 -0.66945 17 O 0.47396 -0.00069 -0.66936 18 O -0.00327 0.00832 -0.01428 19 O 0.00077 -0.03659 0.10881 20 O -0.04804 -0.01174 -0.05527 21 O 0.04736 -0.01239 -0.05727 22 O -0.01397 -0.01747 0.01269 23 O -0.00072 0.01746 -0.00637 24 O -0.00092 -0.00801 0.02760 25 O 0.00038 -0.00888 0.02594 26 O 0.00335 0.00600 0.02253 27 O 0.00741 -0.00146 0.00336 28 O -0.00950 0.01513 0.01246 29 O -0.00011 -0.01012 -0.37286 30 O 0.00066 -0.01201 0.42066 31 O -0.47262 0.00444 -0.67135 32 O 0.47259 0.00436 -0.67129 33 O -0.00116 0.01116 -0.02874 34 O -0.00021 0.03751 0.80414 35 O -0.01129 0.00186 -0.06410 36 O 0.01081 0.00260 -0.06568 37 O 0.00086 0.01613 -0.00750 38 O -0.00284 0.00267 0.01254 39 O -0.00170 0.00376 -0.00947 40 O 0.00049 0.00291 -0.01234 41 O -0.00290 0.01394 -0.01154 42 O 0.00347 0.01641 -0.00989 43 O 0.00003 -0.00036 1.50714 44 O 0.00009 -0.00248 1.51935 45 O 0.00006 0.00280 1.51086 46 Ru 0.00005 -0.00040 1.66060 47 Ru -0.00012 0.00357 -2.45189 48 Ru -0.00013 -0.03116 0.30047 49 Ru -0.00099 0.01510 -0.45357 50 Ru -0.00293 -0.00018 0.02665 51 Ru -0.00290 -0.01799 0.01908 52 Ru -0.00317 0.04203 0.03050 53 Ru -0.00847 -0.00616 0.00039 54 Ru 0.00008 0.00252 1.65899 55 Ru -0.00056 0.00262 -2.43345 56 Ru -0.00085 -0.01967 0.40584 57 Ru 0.00064 0.15551 -0.28600 58 Ru -0.00177 -0.00473 0.03589 59 Ru 0.00002 0.01857 -0.00138 60 Ru 0.00003 -0.00275 1.67455 61 Ru -0.00020 -0.00778 -2.44981 62 Ru -0.00218 0.02993 0.36145 63 Ru 0.00074 -0.18196 -0.29301 64 Ru 0.00001 -0.00757 -0.02375 65 Ru -0.00027 -0.00208 0.01040 66 Ru 0.00122 -0.01883 0.01120 67 O 0.01034 -0.01478 0.00089 68 O -0.00218 0.02302 0.00201 69 O -0.00186 -0.02056 0.01494 70 Ni -0.00479 0.02324 0.01031 71 Ni -0.00352 -0.01545 0.00575 72 Ni -0.00639 -0.01693 0.02251 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru ONi 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 3.197165 -0.007419 20.160497 ( 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 -0.008845 0.118268 23.276768 ( 0.0000, 0.0000, 0.0000) 9 O 3.196955 0.007353 22.726164 ( 0.0000, 0.0000, 0.0000) 10 O 1.251081 1.547528 21.355472 ( 0.0000, 0.0000, 0.0000) 11 O 5.141390 1.547363 21.352856 ( 0.0000, 0.0000, 0.0000) 12 O -0.002533 0.038703 25.745037 ( 0.0000, 0.0000, 0.0000) 13 O 4.395547 1.538546 24.718853 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196881 3.113841 20.168732 ( 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 -0.005391 3.004693 23.285161 ( 0.0000, 0.0000, 0.0000) 23 O 3.196875 3.102895 22.578945 ( 0.0000, 0.0000, 0.0000) 24 O 1.236893 4.671137 21.425749 ( 0.0000, 0.0000, 0.0000) 25 O 5.156664 4.671352 21.423807 ( 0.0000, 0.0000, 0.0000) 26 O -0.001875 3.070203 25.748839 ( 0.0000, 0.0000, 0.0000) 27 O 4.424930 4.687361 24.718060 ( 0.0000, 0.0000, 0.0000) 28 O 1.964785 4.684695 24.714398 ( 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 3.196293 6.215215 20.167457 ( 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 -0.001813 6.225067 23.441090 ( 0.0000, 0.0000, 0.0000) 38 O 3.197330 6.212165 22.692179 ( 0.0000, 0.0000, 0.0000) 39 O 1.245441 7.768573 21.430016 ( 0.0000, 0.0000, 0.0000) 40 O 5.147555 7.767064 21.428611 ( 0.0000, 0.0000, 0.0000) 41 O 4.435432 7.747195 24.655915 ( 0.0000, 0.0000, 0.0000) 42 O 1.954663 7.750315 24.652043 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001605 -0.003336 21.406696 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196755 1.521312 21.441567 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193967 -0.001829 24.949348 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004820 1.559629 24.682467 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001177 3.108062 21.408976 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196793 4.687156 21.445427 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001004 6.219719 21.492420 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196687 7.774730 21.470527 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194469 6.177316 24.971654 ( 0.0000, 0.0000, 0.0000) 67 O 3.185286 6.288682 26.653235 ( 0.0000, 0.0000, 0.0000) 68 O 3.195514 -0.095410 26.630768 ( 0.0000, 0.0000, 0.0000) 69 O 1.990043 1.533783 24.714532 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.002499 7.831533 24.550484 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.001898 4.643741 24.562545 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194539 3.127115 24.528680 ( 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 11:47:59 -3.36 +inf -513.963328 3 1 +3.4117 iter: 2 11:49:04 -3.39 -3.09 -514.992041 3 1 +2.9212 iter: 3 11:50:11 -3.34 -2.14 -513.939603 3 1 +3.2868 iter: 4 11:51:16 -3.98 -3.32 -513.955606 3 1 +3.3545 iter: 5 11:52:22 -4.29 -3.74 -513.959766 2 1 +3.4028 iter: 6 11:53:28 -4.70 -3.46 -513.962269 2 1 +3.3894 iter: 7 11:54:33 -5.30 -3.97 -513.962892 2 1 +3.3804 iter: 8 11:55:39 -5.80 -4.05 -513.962051 2 1 +3.3823 iter: 9 11:56:45 -6.11 -4.04 -513.963313 2 1 +3.3815 iter: 10 11:57:50 -6.44 -4.11 -513.962851 2 1 +3.3763 iter: 11 11:58:57 -6.53 -4.13 -513.962560 2 1 +3.3828 iter: 12 12:00:02 -6.58 -4.24 -513.962340 2 1 +3.3805 iter: 13 12:01:08 -6.76 -4.43 -513.962945 2 1 +3.3785 iter: 14 12:02:14 -6.83 -4.39 -513.962197 2 1 +3.3808 iter: 15 12:03:20 -7.31 -4.43 -513.962318 2 1 +3.3816 iter: 16 12:04:26 -7.50 -4.44 -513.962529 2 1 +3.3797 Converged after 16 iterations. Dipole moment: (-54.299064, -49.933069, -0.274016) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.380717) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002551) 1 O ( 0.000000, 0.000000, 0.025918) 2 O ( 0.000000, 0.000000, -0.008600) 3 O ( 0.000000, 0.000000, -0.008594) 4 O ( 0.000000, 0.000000, -0.014943) 5 O ( 0.000000, 0.000000, -0.003531) 6 O ( 0.000000, 0.000000, -0.000637) 7 O ( 0.000000, 0.000000, -0.000649) 8 O ( 0.000000, 0.000000, 0.083038) 9 O ( 0.000000, 0.000000, 0.002835) 10 O ( 0.000000, 0.000000, -0.001640) 11 O ( 0.000000, 0.000000, -0.001541) 12 O ( 0.000000, 0.000000, -0.096999) 13 O ( 0.000000, 0.000000, 0.024055) 14 O ( 0.000000, 0.000000, 0.002862) 15 O ( 0.000000, 0.000000, 0.023824) 16 O ( 0.000000, 0.000000, -0.007577) 17 O ( 0.000000, 0.000000, -0.007571) 18 O ( 0.000000, 0.000000, -0.008924) 19 O ( 0.000000, 0.000000, -0.003801) 20 O ( 0.000000, 0.000000, -0.001219) 21 O ( 0.000000, 0.000000, -0.001229) 22 O ( 0.000000, 0.000000, 0.080410) 23 O ( 0.000000, 0.000000, 0.051493) 24 O ( 0.000000, 0.000000, -0.004270) 25 O ( 0.000000, 0.000000, -0.004131) 26 O ( 0.000000, 0.000000, -0.107327) 27 O ( 0.000000, 0.000000, 0.044740) 28 O ( 0.000000, 0.000000, 0.044811) 29 O ( 0.000000, 0.000000, 0.000473) 30 O ( 0.000000, 0.000000, 0.024773) 31 O ( 0.000000, 0.000000, -0.008707) 32 O ( 0.000000, 0.000000, -0.008709) 33 O ( 0.000000, 0.000000, -0.011677) 34 O ( 0.000000, 0.000000, -0.004270) 35 O ( 0.000000, 0.000000, -0.000763) 36 O ( 0.000000, 0.000000, -0.000787) 37 O ( 0.000000, 0.000000, 0.014217) 38 O ( 0.000000, 0.000000, 0.003491) 39 O ( 0.000000, 0.000000, -0.003279) 40 O ( 0.000000, 0.000000, -0.003080) 41 O ( 0.000000, 0.000000, 0.009005) 42 O ( 0.000000, 0.000000, 0.008986) 43 O ( 0.000000, 0.000000, 0.137026) 44 O ( 0.000000, 0.000000, 0.135905) 45 O ( 0.000000, 0.000000, 0.133884) 46 Ru ( 0.000000, 0.000000, -0.136706) 47 Ru ( 0.000000, 0.000000, 0.559931) 48 Ru ( 0.000000, 0.000000, -0.075436) 49 Ru ( 0.000000, 0.000000, 0.001702) 50 Ru ( 0.000000, 0.000000, 0.001717) 51 Ru ( 0.000000, 0.000000, -0.080756) 52 Ru ( 0.000000, 0.000000, -0.016581) 53 Ru ( 0.000000, 0.000000, -0.632723) 54 Ru ( 0.000000, 0.000000, -0.109502) 55 Ru ( 0.000000, 0.000000, 0.545016) 56 Ru ( 0.000000, 0.000000, -0.062681) 57 Ru ( 0.000000, 0.000000, 0.016932) 58 Ru ( 0.000000, 0.000000, 0.028105) 59 Ru ( 0.000000, 0.000000, -0.114853) 60 Ru ( 0.000000, 0.000000, -0.118383) 61 Ru ( 0.000000, 0.000000, 0.562227) 62 Ru ( 0.000000, 0.000000, -0.090810) 63 Ru ( 0.000000, 0.000000, 0.024871) 64 Ru ( 0.000000, 0.000000, -0.001013) 65 Ru ( 0.000000, 0.000000, 0.016075) 66 Ru ( 0.000000, 0.000000, -0.046233) 67 O ( 0.000000, 0.000000, -0.041501) 68 O ( 0.000000, 0.000000, -0.031263) 69 O ( 0.000000, 0.000000, 0.024125) 70 Ni ( 0.000000, 0.000000, 0.655534) 71 Ni ( 0.000000, 0.000000, 0.657417) 72 Ni ( 0.000000, 0.000000, 1.104687) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.177499 Potential: -538.296282 External: +0.000000 XC: -383.983352 Entropy (-ST): -1.636256 Local: +23.957735 -------------------------- Free energy: -514.780657 Extrapolated: -513.962529 Dipole-layer corrected work functions: 5.649321, 6.480662 eV Spin contamination: 2.323233 electrons Fermi level: -6.06499 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17934 0.25277 -6.05374 0.15730 0 338 -6.15072 0.23403 -5.99739 0.11238 0 339 -6.09161 0.18872 -5.98525 0.10353 0 340 -6.05751 0.16043 -5.96656 0.09068 1 337 -6.21936 0.27466 -6.04485 0.14994 1 338 -6.19568 0.26233 -5.96895 0.09226 1 339 -6.17235 0.24843 -5.94973 0.08000 1 340 -6.08622 0.18429 -5.94130 0.07499 No gap Forces in eV/Ang: 0 O -0.00003 0.01620 -0.33862 1 O 0.00009 0.00601 0.42030 2 O -0.47628 -0.00374 -0.66904 3 O 0.47626 -0.00371 -0.66897 4 O -0.00091 -0.00331 0.00293 5 O 0.00140 0.00232 0.15660 6 O -0.03511 0.00786 -0.05682 7 O 0.03494 0.00740 -0.05727 8 O -0.00391 0.00102 0.00511 9 O 0.00094 -0.02268 0.01721 10 O -0.00223 0.01010 0.02141 11 O -0.00293 0.01106 0.01245 12 O -0.00308 -0.00721 -0.00258 13 O -0.00268 0.00403 0.02417 14 O 0.00003 -0.00166 -0.33883 15 O 0.00039 0.01219 0.39261 16 O -0.47303 -0.00077 -0.66913 17 O 0.47317 -0.00071 -0.66902 18 O -0.00285 0.00241 0.00964 19 O 0.00160 -0.03570 0.11739 20 O -0.04661 -0.01207 -0.05775 21 O 0.04580 -0.01278 -0.06011 22 O -0.01213 -0.01609 0.02313 23 O -0.00029 0.01965 -0.02031 24 O -0.00289 -0.01242 0.02665 25 O 0.00011 -0.01055 0.02363 26 O 0.00231 -0.00322 0.00761 27 O 0.00699 -0.01248 0.00574 28 O -0.01369 -0.00012 0.01410 29 O -0.00014 -0.00984 -0.37259 30 O 0.00077 -0.01140 0.42214 31 O -0.47197 0.00429 -0.67095 32 O 0.47193 0.00420 -0.67087 33 O 0.00065 0.01257 -0.01075 34 O 0.00000 0.03459 0.80565 35 O -0.01160 0.00257 -0.06368 36 O 0.01107 0.00339 -0.06546 37 O -0.00048 0.01157 0.00682 38 O -0.00365 -0.00458 0.00433 39 O -0.00157 0.00052 -0.00790 40 O -0.00055 -0.00114 -0.01069 41 O 0.01135 0.00758 -0.00116 42 O -0.00874 0.00996 -0.00110 43 O 0.00004 -0.00035 1.50324 44 O 0.00009 -0.00260 1.51572 45 O 0.00006 0.00263 1.50713 46 Ru 0.00007 -0.00035 1.66024 47 Ru -0.00014 0.00316 -2.45178 48 Ru -0.00013 -0.02897 0.30471 49 Ru -0.00123 0.01574 -0.45078 50 Ru -0.00166 0.00558 -0.00223 51 Ru -0.00261 0.00457 0.00749 52 Ru -0.00334 0.00112 0.00154 53 Ru -0.00927 -0.00447 0.02242 54 Ru 0.00010 0.00251 1.65870 55 Ru -0.00061 0.00275 -2.43394 56 Ru -0.00111 -0.01627 0.41190 57 Ru 0.00064 0.15477 -0.28410 58 Ru -0.00117 0.00464 0.01422 59 Ru -0.00108 0.00901 -0.00292 60 Ru 0.00004 -0.00279 1.67419 61 Ru -0.00022 -0.00744 -2.44983 62 Ru -0.00254 0.02664 0.35723 63 Ru 0.00076 -0.18167 -0.29271 64 Ru 0.00015 0.00106 -0.02821 65 Ru -0.00060 -0.00701 0.00654 66 Ru 0.00242 0.00351 0.00276 67 O 0.00495 -0.01341 -0.00001 68 O -0.00457 -0.00205 0.01164 69 O -0.01184 0.00333 0.01275 70 Ni -0.00380 0.02655 0.00249 71 Ni -0.00279 -0.01764 -0.00264 72 Ni -0.00753 -0.01438 -0.00871 Writing to Ni-ACD14-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 7.476 7.475 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 346.350 346.350 0.7% | Hamiltonian: 15.057 0.008 0.0% | Atomic: 0.012 0.012 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.014 0.014 0.0% | Communicate: 7.050 7.050 0.0% | Hartree integrate/restrict: 0.168 0.168 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.839 1.347 0.0% | Communicate bwd 0: 0.473 0.473 0.0% | Communicate bwd 1: 0.511 0.511 0.0% | Communicate fwd 0: 0.430 0.430 0.0% | Communicate fwd 1: 0.523 0.523 0.0% | fft: 0.266 0.266 0.0% | fft2: 0.290 0.290 0.0% | XC 3D grid: 3.953 3.953 0.0% | vbar: 0.013 0.013 0.0% | LCAO initialization: 49.320 4.201 0.0% | LCAO eigensolver: 22.159 0.018 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.664 6.664 0.0% | Orbital Layouts: 15.399 15.399 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.077 0.077 0.0% | LCAO to grid: 19.594 19.594 0.0% | Set positions (LCAO WFS): 3.366 2.636 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: 0.344 0.344 0.0% | Redistribute: 0.031 0.031 0.0% | SCF-cycle: 44757.883 115.053 0.2% | Davidson: 43953.984 7144.973 15.4% |-----| Apply hamiltonian: 1013.398 1013.398 2.2% || Subspace diag: 6553.883 0.447 0.0% | calc_h_matrix: 2625.793 1830.032 4.0% |-| Apply hamiltonian: 795.761 795.761 1.7% || diagonalize: 369.281 369.281 0.8% | rotate_psi: 3558.361 3558.361 7.7% |--| calc. matrices: 18294.352 13373.629 28.9% |-----------| Apply hamiltonian: 4920.723 4920.723 10.6% |---| diagonalize: 3748.195 3748.195 8.1% |--| rotate_psi: 7199.183 7199.183 15.6% |-----| Density: 95.288 0.023 0.0% | Atomic density matrices: 13.923 13.923 0.0% | Mix: 5.126 5.126 0.0% | Multipole moments: 0.804 0.804 0.0% | Pseudo density: 75.411 75.385 0.2% | Symmetrize density: 0.026 0.026 0.0% | Hamiltonian: 447.540 0.259 0.0% | Atomic: 0.429 0.423 0.0% | XC Correction: 0.006 0.006 0.0% | Calculate atomic Hamiltonians: 0.411 0.411 0.0% | Communicate: 208.356 208.356 0.5% | Hartree integrate/restrict: 5.015 5.015 0.0% | Poisson: 112.807 39.761 0.1% | Communicate bwd 0: 13.463 13.463 0.0% | Communicate bwd 1: 15.283 15.283 0.0% | Communicate fwd 0: 12.321 12.321 0.0% | Communicate fwd 1: 15.412 15.412 0.0% | fft: 7.740 7.740 0.0% | fft2: 8.827 8.827 0.0% | XC 3D grid: 119.871 119.871 0.3% | vbar: 0.392 0.392 0.0% | Orthonormalize: 146.018 0.032 0.0% | calc_s_matrix: 26.548 26.548 0.1% | inverse-cholesky: 62.208 62.208 0.1% | projections: 0.004 0.004 0.0% | rotate_psi_s: 57.227 57.227 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1086.089 1086.089 2.3% || ------------------------------------------------------------------- Total: 46262.208 100.0% Memory usage: 494.31 MiB Date: Tue Jun 14 12:04:43 2022