___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node417.cluster Date: Tue Jun 14 00:53:56 2022 Arch: x86_64 Pid: 3804 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2814583.819745 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 79.53 MiB Calculator: 233.91 MiB Density: 6.62 MiB Arrays: 2.10 MiB Localized functions: 3.94 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 225.46 MiB Arrays psit_nG: 147.66 MiB Eigensolver: 76.73 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1340 Number of bands in calculation: 420 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 420 bands from LCAO basis set ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197344 0.002884 20.164267 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001722 0.014676 23.358093 ( 0.0000, 0.0000, 0.0000) 9 O 3.196384 0.005344 22.722111 ( 0.0000, 0.0000, 0.0000) 10 O 1.243712 1.550915 21.416875 ( 0.0000, 0.0000, 0.0000) 11 O 5.150268 1.551149 21.416779 ( 0.0000, 0.0000, 0.0000) 12 O -0.006660 0.072185 25.810662 ( 0.0000, 0.0000, 0.0000) 13 O 4.406521 1.553516 24.660230 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196877 3.102583 20.166013 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001746 3.087174 23.355892 ( 0.0000, 0.0000, 0.0000) 23 O 3.194607 3.099727 22.717406 ( 0.0000, 0.0000, 0.0000) 24 O 1.245781 4.650686 21.409232 ( 0.0000, 0.0000, 0.0000) 25 O 5.146879 4.649916 21.408521 ( 0.0000, 0.0000, 0.0000) 26 O -0.007284 3.034882 25.809127 ( 0.0000, 0.0000, 0.0000) 27 O 4.409317 4.695498 24.571082 ( 0.0000, 0.0000, 0.0000) 28 O 1.977059 4.694353 24.568590 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196954 6.216629 20.178554 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003717 6.214926 23.299878 ( 0.0000, 0.0000, 0.0000) 38 O 3.195841 6.216387 22.633282 ( 0.0000, 0.0000, 0.0000) 39 O 1.245909 7.781593 21.410656 ( 0.0000, 0.0000, 0.0000) 40 O 5.147206 7.782187 21.409831 ( 0.0000, 0.0000, 0.0000) 41 O -0.003805 6.214376 25.709118 ( 0.0000, 0.0000, 0.0000) 42 O 4.409553 7.732599 24.577660 ( 0.0000, 0.0000, 0.0000) 43 O 1.978765 7.735330 24.574879 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000846 -0.004224 21.439639 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196988 1.551550 21.458774 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194183 -0.040978 24.854392 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003532 1.552595 24.740909 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000920 3.109080 21.438455 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196243 4.655461 21.446016 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193349 3.143284 24.852528 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001265 6.215803 21.447105 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196644 7.777537 21.447206 ( 0.0000, 0.0000, 0.0000) 68 O 3.190140 3.156054 26.543186 ( 0.0000, 0.0000, 0.0000) 69 O 3.199164 -0.043483 26.545231 ( 0.0000, 0.0000, 0.0000) 70 O 1.982337 1.552067 24.662754 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003656 7.731216 24.575308 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003848 4.697269 24.573657 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193269 6.213446 24.933443 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:56:01 +0.45 +inf -665.251272 3 1 +0.0656 iter: 2 00:57:04 -0.01 -1.08 -854.734726 36 1 -0.0131 iter: 3 00:58:08 -0.05 -0.96 -773.800774 37 1 +4.6978 iter: 4 00:59:12 -0.73 -0.90 -564.109261 2 1 +0.4784 iter: 5 01:00:16 -0.38 -1.24 -728.534430 34 1 +3.5232 iter: 6 01:01:21 -0.84 -1.02 -548.003071 36 1 +3.5604 iter: 7 01:02:25 -1.05 -1.30 -605.018228 37 1 +3.7578 iter: 8 01:03:29 -1.39 -1.17 -540.593182 36 1 +7.1923 iter: 9 01:04:33 -1.29 -1.36 -522.109623 3 1 +2.6241 iter: 10 01:05:37 -1.75 -1.47 -528.446495 4 1 +4.9248 iter: 11 01:06:41 -1.83 -1.43 -519.830617 3 1 +5.1059 iter: 12 01:07:46 -2.02 -1.54 -518.159789 4 1 +3.6421 iter: 13 01:08:50 -2.11 -1.58 -520.997589 3 1 +3.0068 iter: 14 01:09:54 -2.37 -1.53 -518.040751 3 1 +3.1027 iter: 15 01:10:58 -2.44 -1.61 -521.578308 3 1 +4.4171 iter: 16 01:12:03 -2.39 -1.55 -519.922038 3 1 +3.7662 iter: 17 01:13:07 -2.01 -1.64 -526.850941 3 1 +4.7390 iter: 18 01:14:11 -1.79 -1.61 -523.363115 3 1 +2.3106 iter: 19 01:15:15 -2.03 -1.66 -527.672339 4 1 +2.2364 iter: 20 01:16:19 -2.47 -1.57 -522.393316 3 1 +2.0634 iter: 21 01:17:24 -2.57 -1.77 -519.337769 3 1 +2.0526 iter: 22 01:18:28 -2.29 -2.03 -519.381047 3 1 +3.0048 iter: 23 01:19:33 -2.71 -1.97 -519.677836 3 1 +3.1198 iter: 24 01:20:37 -2.84 -1.97 -518.738032 3 1 +3.3924 iter: 25 01:21:42 -2.41 -2.08 -521.779510 4 1 +2.3218 iter: 26 01:22:46 -2.37 -1.76 -518.013298 4 1 +2.6917 iter: 27 01:23:50 -2.65 -2.27 -518.869954 3 1 +3.3038 iter: 28 01:24:54 -2.82 -2.10 -518.003015 4 1 +2.2107 iter: 29 01:25:58 -3.12 -2.27 -518.135557 3 1 +2.1285 iter: 30 01:27:03 -3.35 -2.27 -517.995883 3 1 +2.1338 iter: 31 01:28:07 -3.32 -2.26 -517.720628 3 1 +2.4488 iter: 32 01:29:11 -3.26 -2.35 -517.944892 3 1 +3.0543 iter: 33 01:30:16 -3.12 -2.27 -517.967384 3 1 +2.2914 iter: 34 01:31:20 -3.34 -2.22 -517.819439 3 1 +2.1853 iter: 35 01:32:24 -3.53 -2.35 -517.755423 3 1 +2.1246 iter: 36 01:33:28 -3.85 -2.39 -518.138976 3 1 +2.1320 iter: 37 01:34:33 -3.63 -2.18 -517.610751 2 1 +2.2220 iter: 38 01:35:37 -3.26 -2.55 -517.766615 3 1 +2.7744 iter: 39 01:36:41 -3.40 -2.44 -517.599295 3 1 +2.7130 iter: 40 01:37:45 -3.74 -2.76 -517.727506 3 1 +2.9643 iter: 41 01:38:49 -3.95 -2.49 -517.686269 3 1 +2.9729 iter: 42 01:39:54 -4.41 -2.52 -517.651514 3 1 +3.0003 iter: 43 01:40:58 -4.39 -2.59 -517.618127 2 1 +2.9422 iter: 44 01:42:02 -4.23 -2.68 -517.737122 3 1 +3.2042 iter: 45 01:43:07 -3.64 -2.55 -517.814387 3 1 +2.9303 iter: 46 01:44:11 -3.52 -2.33 -517.608200 3 1 +2.7414 iter: 47 01:45:15 -3.68 -2.83 -517.619984 3 1 +2.4594 iter: 48 01:46:19 -3.95 -2.69 -517.620292 3 1 +2.2984 iter: 49 01:47:23 -3.89 -2.83 -517.612463 3 1 +2.2560 iter: 50 01:48:28 -4.23 -2.89 -517.613399 3 1 +2.2933 iter: 51 01:49:32 -4.60 -2.89 -517.616802 3 1 +2.3754 iter: 52 01:50:36 -4.00 -2.89 -517.778829 3 1 +2.1858 iter: 53 01:51:40 -3.94 -2.43 -517.607111 3 1 +2.2469 iter: 54 01:52:44 -4.34 -2.89 -517.614244 3 1 +2.4381 iter: 55 01:53:48 -4.34 -2.99 -517.609377 3 1 +2.4469 iter: 56 01:54:52 -4.17 -3.02 -517.619004 3 1 +2.2645 iter: 57 01:55:56 -4.50 -2.89 -517.616360 3 1 +2.2556 iter: 58 01:57:00 -4.74 -3.02 -517.617935 3 1 +2.2456 iter: 59 01:58:04 -4.88 -3.00 -517.615147 3 1 +2.2958 iter: 60 01:59:08 -5.43 -3.03 -517.615172 2 1 +2.3146 iter: 61 02:00:12 -5.59 -3.05 -517.619094 2 1 +2.2750 iter: 62 02:01:16 -5.04 -3.03 -517.648102 2 1 +2.3198 iter: 63 02:02:20 -4.71 -2.92 -517.653962 2 1 +2.2574 iter: 64 02:03:25 -4.48 -3.07 -517.656308 3 1 +2.0535 iter: 65 02:04:29 -4.17 -3.37 -517.654105 3 1 +2.0594 iter: 66 02:05:33 -4.44 -2.75 -517.669575 3 1 +2.0307 iter: 67 02:06:37 -4.82 -2.73 -517.660682 2 1 +2.0298 iter: 68 02:07:41 -4.37 -2.75 -517.675878 3 1 +1.8616 iter: 69 02:08:45 -4.40 -3.02 -517.682633 2 1 +1.7916 iter: 70 02:09:49 -4.04 -3.13 -517.790906 3 1 +1.8375 iter: 71 02:10:54 -3.90 -2.56 -517.702013 3 1 +2.1987 iter: 72 02:11:58 -3.85 -2.82 -517.661402 3 1 +2.0584 iter: 73 02:13:03 -4.47 -2.92 -517.653229 3 1 +2.0490 iter: 74 02:14:07 -5.12 -3.39 -517.658498 3 1 +2.0792 iter: 75 02:15:11 -5.41 -3.46 -517.653624 3 1 +2.0443 iter: 76 02:16:15 -5.54 -3.79 -517.656508 2 1 +2.0036 iter: 77 02:17:19 -5.79 -3.50 -517.656753 2 1 +1.9916 iter: 78 02:18:23 -5.63 -3.52 -517.659117 3 1 +2.0077 iter: 79 02:19:27 -5.89 -3.59 -517.659988 3 1 +2.0169 iter: 80 02:20:31 -6.16 -3.62 -517.659902 2 1 +2.0123 iter: 81 02:21:35 -6.27 -3.67 -517.661438 2 1 +2.0139 iter: 82 02:22:39 -5.90 -3.56 -517.662030 2 1 +1.9769 iter: 83 02:23:43 -5.52 -3.66 -517.667687 2 1 +1.9681 iter: 84 02:24:47 -5.49 -3.74 -517.670081 2 1 +1.9416 iter: 85 02:25:52 -5.37 -3.73 -517.675620 3 1 +1.9158 iter: 86 02:26:56 -5.55 -3.85 -517.673055 2 1 +1.9336 iter: 87 02:28:00 -5.85 -3.81 -517.672933 2 1 +1.9345 iter: 88 02:29:04 -5.89 -3.86 -517.676414 2 1 +1.9092 iter: 89 02:30:08 -5.20 -4.08 -517.685132 2 1 +1.8360 iter: 90 02:31:12 -5.22 -3.91 -517.686651 2 1 +1.8332 iter: 91 02:32:16 -5.44 -4.07 -517.686082 2 1 +1.8428 iter: 92 02:33:20 -5.71 -3.88 -517.683177 2 1 +1.8735 iter: 93 02:34:24 -5.83 -3.98 -517.687527 2 1 +1.8424 iter: 94 02:35:28 -5.89 -4.14 -517.689009 2 1 +1.8419 iter: 95 02:36:32 -5.96 -4.18 -517.691013 2 1 +1.8362 iter: 96 02:37:37 -6.11 -4.16 -517.691521 2 1 +1.8374 iter: 97 02:38:41 -5.87 -4.15 -517.695247 2 1 +1.8144 iter: 98 02:39:45 -5.65 -4.17 -517.697629 2 1 +1.7964 iter: 99 02:40:49 -5.69 -4.10 -517.699566 2 1 +1.7835 iter: 100 02:41:53 -5.91 -3.88 -517.697680 2 1 +1.8005 iter: 101 02:42:57 -5.84 -3.82 -517.694833 2 1 +1.8226 iter: 102 02:44:01 -6.16 -3.87 -517.696792 2 1 +1.8188 iter: 103 02:45:05 -5.81 -4.06 -517.702083 2 1 +1.7883 iter: 104 02:46:09 -5.62 -4.05 -517.705178 2 1 +1.7746 iter: 105 02:47:13 -5.71 -3.93 -517.701055 2 1 +1.8012 iter: 106 02:48:17 -6.18 -4.13 -517.700087 2 1 +1.8024 iter: 107 02:49:21 -6.40 -4.12 -517.699203 2 1 +1.8068 iter: 108 02:50:25 -6.50 -4.12 -517.698196 2 1 +1.8123 iter: 109 02:51:29 -5.64 -4.02 -517.705061 2 1 +1.7862 iter: 110 02:52:33 -5.65 -4.29 -517.707460 2 1 +1.7809 iter: 111 02:53:37 -5.81 -4.18 -517.708156 2 1 +1.7881 iter: 112 02:54:41 -6.02 -4.05 -517.708254 2 1 +1.7872 iter: 113 02:55:45 -6.35 -3.87 -517.708421 2 1 +1.7846 iter: 114 02:56:49 -6.70 -3.83 -517.708234 2 1 +1.7919 iter: 115 02:57:54 -6.67 -3.87 -517.709214 2 1 +1.8097 iter: 116 02:58:58 -6.38 -3.87 -517.709855 2 1 +1.8299 iter: 117 03:00:03 -6.30 -4.16 -517.711757 2 1 +1.8498 iter: 118 03:01:07 -6.01 -4.15 -517.714908 2 1 +1.8507 iter: 119 03:02:11 -5.58 -4.22 -517.720707 2 1 +1.8676 iter: 120 03:03:15 -5.31 -4.24 -517.725399 2 1 +1.8768 iter: 121 03:04:19 -5.21 -4.12 -517.732253 2 1 +1.9065 iter: 122 03:05:23 -5.26 -4.07 -517.734034 2 1 +1.9280 iter: 123 03:06:28 -5.52 -4.18 -517.732829 2 1 +1.9349 iter: 124 03:07:32 -5.67 -4.10 -517.737602 2 1 +1.9466 iter: 125 03:08:36 -5.72 -4.15 -517.738651 2 1 +1.9585 iter: 126 03:09:40 -5.83 -4.12 -517.740577 2 1 +1.9671 iter: 127 03:10:44 -6.06 -4.10 -517.738937 2 1 +1.9654 iter: 128 03:11:48 -6.27 -3.67 -517.740232 2 1 +1.9681 iter: 129 03:12:52 -6.75 -4.06 -517.738950 1 1 +1.9701 iter: 130 03:13:56 -5.67 -4.02 -517.746294 2 1 +2.0036 iter: 131 03:15:00 -5.43 -4.07 -517.751647 2 1 +2.0199 iter: 132 03:16:04 -5.26 -4.01 -517.756736 2 1 +2.0489 iter: 133 03:17:08 -5.54 -3.92 -517.756457 2 1 +2.0610 iter: 134 03:18:12 -5.33 -3.94 -517.748443 2 1 +2.0526 iter: 135 03:19:16 -5.74 -3.84 -517.752253 2 1 +2.0586 iter: 136 03:20:20 -5.66 -4.02 -517.758146 2 1 +2.0807 iter: 137 03:21:24 -5.46 -3.77 -517.761113 3 1 +2.0988 iter: 138 03:22:29 -5.36 -4.09 -517.765878 2 1 +2.1403 iter: 139 03:23:33 -5.11 -4.00 -517.773309 2 1 +2.1807 iter: 140 03:24:37 -5.35 -4.05 -517.773356 2 1 +2.2015 iter: 141 03:25:41 -5.20 -3.89 -517.765391 2 1 +2.1807 iter: 142 03:26:45 -4.90 -3.69 -517.778296 2 1 +2.2163 iter: 143 03:27:49 -5.14 -3.92 -517.780456 2 1 +2.2532 iter: 144 03:28:53 -5.36 -3.88 -517.775825 2 1 +2.2217 iter: 145 03:29:58 -4.95 -3.51 -517.785292 2 1 +2.2487 iter: 146 03:31:02 -5.27 -3.75 -517.783644 2 1 +2.2205 iter: 147 03:32:06 -5.53 -3.70 -517.781255 3 1 +2.2143 iter: 148 03:33:10 -5.49 -3.56 -517.780198 2 1 +2.2651 iter: 149 03:34:15 -4.48 -3.44 -517.788465 3 1 +2.2248 iter: 150 03:35:19 -4.72 -3.74 -517.793493 3 1 +2.2869 iter: 151 03:36:23 -5.04 -3.98 -517.796244 2 1 +2.2767 iter: 152 03:37:27 -5.14 -3.49 -517.792793 2 1 +2.3394 iter: 153 03:38:31 -4.98 -3.91 -517.786911 2 1 +2.3145 iter: 154 03:39:35 -5.00 -3.90 -517.784442 2 1 +2.2926 iter: 155 03:40:39 -5.13 -3.88 -517.779510 2 1 +2.2621 iter: 156 03:41:43 -5.10 -3.94 -517.774886 2 1 +2.2434 iter: 157 03:42:47 -5.50 -3.91 -517.776954 2 1 +2.2249 iter: 158 03:43:51 -5.59 -3.84 -517.780958 2 1 +2.2250 iter: 159 03:44:55 -5.30 -3.52 -517.784975 2 1 +2.2484 iter: 160 03:45:59 -5.21 -4.11 -517.788047 2 1 +2.2797 iter: 161 03:47:03 -5.61 -3.80 -517.788555 2 1 +2.2992 iter: 162 03:48:07 -6.05 -4.13 -517.787911 2 1 +2.3033 iter: 163 03:49:12 -6.35 -4.09 -517.788604 2 1 +2.3020 iter: 164 03:50:16 -6.22 -4.01 -517.787735 2 1 +2.2756 iter: 165 03:51:20 -5.61 -3.99 -517.791639 2 1 +2.3685 iter: 166 03:52:24 -5.53 -4.10 -517.791789 2 1 +2.4276 iter: 167 03:53:28 -5.54 -4.11 -517.792079 2 1 +2.4712 iter: 168 03:54:33 -5.71 -4.11 -517.793954 2 1 +2.5046 iter: 169 03:55:37 -6.01 -3.79 -517.792822 2 1 +2.5115 iter: 170 03:56:42 -6.31 -4.18 -517.793140 2 1 +2.5266 iter: 171 03:57:46 -6.30 -4.24 -517.793872 2 1 +2.5504 iter: 172 03:58:50 -6.55 -4.21 -517.794205 2 1 +2.5472 iter: 173 03:59:54 -6.72 -4.27 -517.794790 2 1 +2.5482 iter: 174 04:00:58 -6.68 -4.28 -517.795826 2 1 +2.5586 iter: 175 04:02:03 -6.44 -4.12 -517.796531 2 1 +2.5592 iter: 176 04:03:07 -6.27 -4.40 -517.798043 2 1 +2.5753 iter: 177 04:04:11 -6.25 -4.33 -517.798656 2 1 +2.5827 iter: 178 04:05:15 -6.28 -4.07 -517.799781 2 1 +2.5867 iter: 179 04:06:19 -6.24 -4.30 -517.798509 2 1 +2.5882 iter: 180 04:07:24 -6.09 -4.25 -517.800597 2 1 +2.5881 iter: 181 04:08:28 -6.25 -4.28 -517.801213 2 1 +2.5895 iter: 182 04:09:33 -6.42 -4.30 -517.801509 2 1 +2.5889 iter: 183 04:10:37 -6.66 -4.07 -517.801633 2 1 +2.5899 iter: 184 04:11:42 -6.93 -4.41 -517.801498 2 1 +2.5952 iter: 185 04:12:46 -6.89 -4.34 -517.802126 2 1 +2.5970 iter: 186 04:13:50 -6.72 -4.36 -517.802603 2 1 +2.5987 iter: 187 04:14:54 -6.52 -4.34 -517.801768 2 1 +2.6047 iter: 188 04:15:58 -5.92 -4.24 -517.803662 2 1 +2.5967 iter: 189 04:17:03 -5.96 -4.31 -517.804453 2 1 +2.5907 iter: 190 04:18:07 -6.14 -4.34 -517.804849 2 1 +2.5913 iter: 191 04:19:11 -6.24 -4.44 -517.805760 2 1 +2.5922 iter: 192 04:20:15 -6.31 -4.31 -517.805944 2 1 +2.5931 iter: 193 04:21:19 -6.72 -4.58 -517.805736 2 1 +2.5930 iter: 194 04:22:24 -7.22 -4.58 -517.805601 1 1 +2.5920 iter: 195 04:23:28 -7.36 -4.65 -517.805803 2 1 +2.5948 iter: 196 04:24:32 -7.34 -4.44 -517.805667 2 1 +2.5949 iter: 197 04:25:36 -7.61 -4.62 -517.805678 2 1 +2.5953 Converged after 197 iterations. Dipole moment: (-57.128347, -49.614814, -0.394810) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.588137) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005949) 1 O ( 0.000000, 0.000000, 0.024447) 2 O ( 0.000000, 0.000000, -0.002231) 3 O ( 0.000000, 0.000000, -0.002230) 4 O ( 0.000000, 0.000000, -0.007083) 5 O ( 0.000000, 0.000000, -0.008246) 6 O ( 0.000000, 0.000000, 0.000795) 7 O ( 0.000000, 0.000000, 0.000794) 8 O ( 0.000000, 0.000000, 0.025311) 9 O ( 0.000000, 0.000000, 0.009586) 10 O ( 0.000000, 0.000000, 0.004390) 11 O ( 0.000000, 0.000000, 0.004361) 12 O ( 0.000000, 0.000000, -0.201823) 13 O ( 0.000000, 0.000000, -0.010532) 14 O ( 0.000000, 0.000000, 0.005908) 15 O ( 0.000000, 0.000000, 0.024440) 16 O ( 0.000000, 0.000000, -0.001135) 17 O ( 0.000000, 0.000000, -0.001135) 18 O ( 0.000000, 0.000000, -0.006634) 19 O ( 0.000000, 0.000000, -0.008280) 20 O ( 0.000000, 0.000000, -0.000018) 21 O ( 0.000000, 0.000000, -0.000023) 22 O ( 0.000000, 0.000000, 0.025069) 23 O ( 0.000000, 0.000000, 0.009311) 24 O ( 0.000000, 0.000000, 0.002053) 25 O ( 0.000000, 0.000000, 0.002103) 26 O ( 0.000000, 0.000000, -0.200484) 27 O ( 0.000000, 0.000000, 0.020564) 28 O ( 0.000000, 0.000000, 0.020297) 29 O ( 0.000000, 0.000000, 0.004705) 30 O ( 0.000000, 0.000000, 0.024314) 31 O ( 0.000000, 0.000000, -0.001119) 32 O ( 0.000000, 0.000000, -0.001120) 33 O ( 0.000000, 0.000000, -0.006833) 34 O ( 0.000000, 0.000000, 0.000038) 35 O ( 0.000000, 0.000000, -0.000014) 36 O ( 0.000000, 0.000000, -0.000021) 37 O ( 0.000000, 0.000000, 0.034243) 38 O ( 0.000000, 0.000000, 0.071375) 39 O ( 0.000000, 0.000000, 0.002062) 40 O ( 0.000000, 0.000000, 0.002123) 41 O ( 0.000000, 0.000000, 0.154642) 42 O ( 0.000000, 0.000000, 0.021175) 43 O ( 0.000000, 0.000000, 0.020816) 44 O ( 0.000000, 0.000000, 0.124104) 45 O ( 0.000000, 0.000000, 0.124038) 46 O ( 0.000000, 0.000000, 0.122833) 47 Ru ( 0.000000, 0.000000, -0.028458) 48 Ru ( 0.000000, 0.000000, 0.480040) 49 Ru ( 0.000000, 0.000000, -0.045766) 50 Ru ( 0.000000, 0.000000, -0.022753) 51 Ru ( 0.000000, 0.000000, 0.128274) 52 Ru ( 0.000000, 0.000000, -0.106060) 53 Ru ( 0.000000, 0.000000, -0.001881) 54 Ru ( 0.000000, 0.000000, -0.925973) 55 Ru ( 0.000000, 0.000000, -0.028900) 56 Ru ( 0.000000, 0.000000, 0.497174) 57 Ru ( 0.000000, 0.000000, -0.045864) 58 Ru ( 0.000000, 0.000000, 0.002567) 59 Ru ( 0.000000, 0.000000, 0.127521) 60 Ru ( 0.000000, 0.000000, 0.034274) 61 Ru ( 0.000000, 0.000000, -0.001807) 62 Ru ( 0.000000, 0.000000, -0.008673) 63 Ru ( 0.000000, 0.000000, 0.497061) 64 Ru ( 0.000000, 0.000000, -0.056138) 65 Ru ( 0.000000, 0.000000, 0.002876) 66 Ru ( 0.000000, 0.000000, -0.029792) 67 Ru ( 0.000000, 0.000000, 0.030521) 68 O ( 0.000000, 0.000000, -0.020695) 69 O ( 0.000000, 0.000000, -0.021158) 70 O ( 0.000000, 0.000000, -0.010402) 71 Ni ( 0.000000, 0.000000, 0.358867) 72 Ni ( 0.000000, 0.000000, 0.344540) 73 Ni ( 0.000000, 0.000000, 0.837351) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +376.107755 Potential: -533.054004 External: +0.000000 XC: -384.444298 Entropy (-ST): -1.708809 Local: +24.439275 -------------------------- Free energy: -518.660082 Extrapolated: -517.805678 Dipole-layer corrected work functions: 5.654363, 6.852183 eV Spin contamination: 2.290948 electrons Fermi level: -6.25327 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.43251 0.28574 -6.27243 0.18258 0 341 -6.34348 0.23713 -6.19232 0.11739 0 342 -6.32479 0.22385 -6.17887 0.10738 0 343 -6.22924 0.14673 -6.16012 0.09420 1 340 -6.37830 0.25912 -6.23664 0.15284 1 341 -6.35889 0.24732 -6.21315 0.13367 1 342 -6.32201 0.22180 -6.15468 0.09057 1 343 -6.28772 0.19510 -6.14013 0.08130 No gap Forces in eV/Ang: 0 O -0.00011 0.01539 -0.37490 1 O 0.00006 -0.00949 0.38852 2 O -0.47374 -0.00013 -0.67331 3 O 0.47378 -0.00010 -0.67320 4 O -0.00136 -0.13212 -0.10701 5 O -0.00111 0.08737 0.40258 6 O -0.00962 0.00007 -0.07656 7 O 0.00933 -0.00038 -0.07810 8 O -0.00028 -0.03264 0.02207 9 O -0.00034 0.05782 -0.26804 10 O -0.00840 0.00151 -0.00301 11 O 0.00881 0.00061 -0.00196 12 O -0.01518 0.03719 0.00610 13 O 0.17033 0.00088 -0.09454 14 O -0.00015 -0.01736 -0.37453 15 O 0.00048 0.01177 0.38807 16 O -0.47400 -0.00192 -0.67000 17 O 0.47403 -0.00193 -0.66996 18 O -0.00055 0.13362 -0.11634 19 O -0.00116 -0.10255 0.39914 20 O -0.04561 -0.00568 -0.04147 21 O 0.04524 -0.00562 -0.04300 22 O 0.00357 0.02083 0.02952 23 O 0.00223 -0.04930 -0.26155 24 O -0.05603 -0.01867 -0.02523 25 O 0.05351 -0.01849 -0.02440 26 O -0.01413 -0.02829 0.00732 27 O -0.25430 -0.24451 0.63043 28 O 0.25659 -0.22322 0.64163 29 O 0.00005 -0.00045 -0.35183 30 O 0.00038 -0.00079 0.45910 31 O -0.47400 0.00200 -0.67020 32 O 0.47397 0.00196 -0.67016 33 O -0.00295 0.00123 0.04413 34 O -0.00225 -0.00177 0.47978 35 O -0.04314 0.00243 -0.04475 36 O 0.04302 0.00280 -0.04547 37 O 0.00483 -0.00324 0.00798 38 O 0.00093 0.00570 -1.24889 39 O -0.05653 0.01832 -0.02749 40 O 0.05369 0.01863 -0.02631 41 O 0.00572 0.00301 0.07491 42 O -0.25124 0.25718 0.61438 43 O 0.25292 0.23960 0.63213 44 O 0.00005 -0.00193 1.49257 45 O 0.00007 0.00248 1.49207 46 O 0.00009 0.00021 1.49888 47 Ru 0.00000 0.00483 1.66749 48 Ru -0.00028 0.00029 -2.42595 49 Ru -0.00036 0.01879 0.36997 50 Ru 0.00065 0.00015 -0.30214 51 Ru -0.00071 -0.02925 0.03060 52 Ru -0.00163 0.00344 0.13623 53 Ru 0.01088 -1.66525 0.35107 54 Ru 0.00046 -0.00347 0.01940 55 Ru 0.00000 -0.00495 1.66693 56 Ru -0.00042 -0.00564 -2.44016 57 Ru -0.00137 -0.02909 0.38052 58 Ru 0.00055 0.03013 -0.34955 59 Ru -0.00081 0.02847 0.02961 60 Ru 0.00046 0.02772 0.68184 61 Ru 0.00808 1.66564 0.35347 62 Ru 0.00001 0.00004 1.65680 63 Ru -0.00007 0.00504 -2.44201 64 Ru -0.00103 0.00174 0.39149 65 Ru 0.00024 -0.02665 -0.34769 66 Ru -0.00148 0.00130 0.08105 67 Ru 0.00038 -0.02961 0.67906 68 O -0.00684 -0.21203 -0.07964 69 O -0.00622 0.22178 -0.08438 70 O -0.17289 0.00156 -0.08772 71 Ni -0.00039 0.21619 0.08398 72 Ni 0.00020 -0.21557 0.08456 73 Ni 0.00875 0.01060 -2.56026 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197325 0.000996 20.162738 ( 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 -0.001726 0.014210 23.358409 ( 0.0000, 0.0000, 0.0000) 9 O 3.196379 0.006170 22.718282 ( 0.0000, 0.0000, 0.0000) 10 O 1.243592 1.550937 21.416832 ( 0.0000, 0.0000, 0.0000) 11 O 5.150394 1.551158 21.416751 ( 0.0000, 0.0000, 0.0000) 12 O -0.006876 0.072716 25.810749 ( 0.0000, 0.0000, 0.0000) 13 O 4.408955 1.553529 24.658879 ( 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 3.196869 3.104492 20.164351 ( 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 -0.001695 3.087472 23.356314 ( 0.0000, 0.0000, 0.0000) 23 O 3.194639 3.099023 22.713669 ( 0.0000, 0.0000, 0.0000) 24 O 1.244980 4.650419 21.408872 ( 0.0000, 0.0000, 0.0000) 25 O 5.147644 4.649651 21.408173 ( 0.0000, 0.0000, 0.0000) 26 O -0.007486 3.034478 25.809232 ( 0.0000, 0.0000, 0.0000) 27 O 4.405684 4.692005 24.580088 ( 0.0000, 0.0000, 0.0000) 28 O 1.980725 4.691164 24.577756 ( 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 3.196912 6.216646 20.179185 ( 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 -0.003648 6.214880 23.299992 ( 0.0000, 0.0000, 0.0000) 38 O 3.195854 6.216468 22.615441 ( 0.0000, 0.0000, 0.0000) 39 O 1.245101 7.781855 21.410264 ( 0.0000, 0.0000, 0.0000) 40 O 5.147973 7.782453 21.409456 ( 0.0000, 0.0000, 0.0000) 41 O -0.003723 6.214419 25.710188 ( 0.0000, 0.0000, 0.0000) 42 O 4.405963 7.736273 24.586437 ( 0.0000, 0.0000, 0.0000) 43 O 1.982378 7.738752 24.583910 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000856 -0.004642 21.440076 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196964 1.551599 21.460720 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194338 -0.064768 24.859407 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003525 1.552545 24.741186 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000932 3.109487 21.438878 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196250 4.655857 21.455756 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193464 3.167078 24.857578 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001286 6.215821 21.448263 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196650 7.777114 21.456906 ( 0.0000, 0.0000, 0.0000) 68 O 3.190043 3.153025 26.542049 ( 0.0000, 0.0000, 0.0000) 69 O 3.199075 -0.040315 26.544026 ( 0.0000, 0.0000, 0.0000) 70 O 1.979867 1.552089 24.661501 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003662 7.734305 24.576508 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003845 4.694189 24.574865 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193394 6.213598 24.896868 ( 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 04:27:59 -1.83 +inf -519.935938 3 1 +2.4309 iter: 2 04:29:03 -1.21 -1.97 -677.210667 38 1 +0.6959 iter: 3 04:30:07 -1.53 -1.11 -520.338666 37 1 +2.0397 iter: 4 04:31:12 -1.90 -1.95 -518.260750 4 1 +2.2210 iter: 5 04:32:16 -2.77 -2.42 -518.084112 3 1 +2.2993 iter: 6 04:33:20 -3.34 -2.73 -518.053304 3 1 +2.3506 iter: 7 04:34:25 -3.49 -2.96 -518.041118 3 1 +2.5501 iter: 8 04:35:29 -3.78 -2.92 -518.052706 3 1 +2.4242 iter: 9 04:36:33 -4.23 -2.88 -518.030359 3 1 +2.5091 iter: 10 04:37:37 -4.56 -3.27 -518.040901 2 1 +2.4989 iter: 11 04:38:42 -4.76 -3.03 -518.030861 3 1 +2.4935 iter: 12 04:39:46 -5.00 -3.26 -518.033479 3 1 +2.4945 iter: 13 04:40:50 -5.05 -3.34 -518.034015 3 1 +2.4861 iter: 14 04:41:54 -5.07 -3.21 -518.032290 3 1 +2.5155 iter: 15 04:42:59 -5.51 -3.29 -518.030829 3 1 +2.4998 iter: 16 04:44:03 -5.34 -3.42 -518.034135 3 1 +2.5337 iter: 17 04:45:07 -4.89 -3.18 -518.032482 3 1 +2.5123 iter: 18 04:46:12 -4.89 -3.59 -518.031380 2 1 +2.5143 iter: 19 04:47:16 -5.10 -3.65 -518.030676 2 1 +2.5251 iter: 20 04:48:20 -5.81 -3.86 -518.030600 2 1 +2.5255 iter: 21 04:49:24 -5.94 -3.92 -518.030805 2 1 +2.5225 iter: 22 04:50:29 -6.49 -4.08 -518.030701 2 1 +2.5205 iter: 23 04:51:33 -6.56 -4.10 -518.031172 2 1 +2.5293 iter: 24 04:52:37 -6.47 -4.00 -518.030959 2 1 +2.5327 iter: 25 04:53:42 -6.62 -3.90 -518.031196 2 1 +2.5252 iter: 26 04:54:46 -6.83 -4.15 -518.031229 2 1 +2.5220 iter: 27 04:55:50 -6.70 -4.28 -518.031322 2 1 +2.5215 iter: 28 04:56:54 -6.57 -4.37 -518.031786 2 1 +2.5227 iter: 29 04:57:59 -6.75 -4.29 -518.031853 2 1 +2.5219 iter: 30 04:59:03 -7.04 -4.28 -518.031946 2 1 +2.5198 iter: 31 05:00:08 -7.17 -4.12 -518.031824 2 1 +2.5172 iter: 32 05:01:12 -7.37 -4.36 -518.031762 2 1 +2.5167 iter: 33 05:02:16 -7.39 -4.50 -518.031925 2 1 +2.5190 iter: 34 05:03:21 -7.26 -4.40 -518.031782 2 1 +2.5200 iter: 35 05:04:25 -7.54 -4.59 -518.031866 2 1 +2.5183 Converged after 35 iterations. Dipole moment: (-57.113831, -48.261370, -0.393707) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.518199) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005050) 1 O ( 0.000000, 0.000000, 0.024718) 2 O ( 0.000000, 0.000000, -0.004492) 3 O ( 0.000000, 0.000000, -0.004491) 4 O ( 0.000000, 0.000000, -0.008266) 5 O ( 0.000000, 0.000000, -0.008051) 6 O ( 0.000000, 0.000000, 0.000494) 7 O ( 0.000000, 0.000000, 0.000494) 8 O ( 0.000000, 0.000000, 0.025833) 9 O ( 0.000000, 0.000000, 0.009464) 10 O ( 0.000000, 0.000000, 0.004307) 11 O ( 0.000000, 0.000000, 0.004272) 12 O ( 0.000000, 0.000000, -0.191823) 13 O ( 0.000000, 0.000000, -0.012630) 14 O ( 0.000000, 0.000000, 0.005017) 15 O ( 0.000000, 0.000000, 0.024697) 16 O ( 0.000000, 0.000000, -0.003247) 17 O ( 0.000000, 0.000000, -0.003246) 18 O ( 0.000000, 0.000000, -0.007766) 19 O ( 0.000000, 0.000000, -0.008084) 20 O ( 0.000000, 0.000000, -0.000231) 21 O ( 0.000000, 0.000000, -0.000237) 22 O ( 0.000000, 0.000000, 0.025602) 23 O ( 0.000000, 0.000000, 0.009200) 24 O ( 0.000000, 0.000000, 0.002169) 25 O ( 0.000000, 0.000000, 0.002217) 26 O ( 0.000000, 0.000000, -0.190525) 27 O ( 0.000000, 0.000000, 0.019399) 28 O ( 0.000000, 0.000000, 0.019193) 29 O ( 0.000000, 0.000000, 0.004129) 30 O ( 0.000000, 0.000000, 0.024334) 31 O ( 0.000000, 0.000000, -0.003240) 32 O ( 0.000000, 0.000000, -0.003240) 33 O ( 0.000000, 0.000000, -0.007490) 34 O ( 0.000000, 0.000000, 0.000469) 35 O ( 0.000000, 0.000000, -0.000228) 36 O ( 0.000000, 0.000000, -0.000234) 37 O ( 0.000000, 0.000000, 0.033352) 38 O ( 0.000000, 0.000000, 0.063875) 39 O ( 0.000000, 0.000000, 0.002183) 40 O ( 0.000000, 0.000000, 0.002240) 41 O ( 0.000000, 0.000000, 0.146765) 42 O ( 0.000000, 0.000000, 0.020020) 43 O ( 0.000000, 0.000000, 0.019727) 44 O ( 0.000000, 0.000000, 0.130804) 45 O ( 0.000000, 0.000000, 0.130659) 46 O ( 0.000000, 0.000000, 0.128100) 47 Ru ( 0.000000, 0.000000, -0.061969) 48 Ru ( 0.000000, 0.000000, 0.520299) 49 Ru ( 0.000000, 0.000000, -0.056240) 50 Ru ( 0.000000, 0.000000, -0.017439) 51 Ru ( 0.000000, 0.000000, 0.126980) 52 Ru ( 0.000000, 0.000000, -0.102551) 53 Ru ( 0.000000, 0.000000, -0.002803) 54 Ru ( 0.000000, 0.000000, -0.903018) 55 Ru ( 0.000000, 0.000000, -0.062062) 56 Ru ( 0.000000, 0.000000, 0.521107) 57 Ru ( 0.000000, 0.000000, -0.056351) 58 Ru ( 0.000000, 0.000000, 0.008387) 59 Ru ( 0.000000, 0.000000, 0.125997) 60 Ru ( 0.000000, 0.000000, 0.025091) 61 Ru ( 0.000000, 0.000000, -0.003074) 62 Ru ( 0.000000, 0.000000, -0.035602) 63 Ru ( 0.000000, 0.000000, 0.521790) 64 Ru ( 0.000000, 0.000000, -0.066320) 65 Ru ( 0.000000, 0.000000, 0.008676) 66 Ru ( 0.000000, 0.000000, -0.033575) 67 Ru ( 0.000000, 0.000000, 0.021376) 68 O ( 0.000000, 0.000000, -0.021445) 69 O ( 0.000000, 0.000000, -0.021711) 70 O ( 0.000000, 0.000000, -0.012538) 71 Ni ( 0.000000, 0.000000, 0.365302) 72 Ni ( 0.000000, 0.000000, 0.350161) 73 Ni ( 0.000000, 0.000000, 0.798912) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +378.505324 Potential: -535.071468 External: +0.000000 XC: -385.042106 Entropy (-ST): -1.690787 Local: +24.421777 -------------------------- Free energy: -518.877260 Extrapolated: -518.031866 Dipole-layer corrected work functions: 5.651510, 6.845983 eV Spin contamination: 2.378691 electrons Fermi level: -6.24875 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.43164 0.28721 -6.27123 0.18532 0 341 -6.33365 0.23345 -6.19233 0.12086 0 342 -6.31929 0.22313 -6.17505 0.10789 0 343 -6.22518 0.14712 -6.15279 0.09232 1 340 -6.38052 0.26294 -6.23689 0.15680 1 341 -6.35727 0.24916 -6.20643 0.13192 1 342 -6.31445 0.21953 -6.15056 0.09084 1 343 -6.28093 0.19326 -6.13337 0.07994 No gap Forces in eV/Ang: 0 O -0.00011 0.01591 -0.37363 1 O 0.00008 -0.00815 0.39559 2 O -0.47592 -0.00013 -0.67298 3 O 0.47595 -0.00011 -0.67287 4 O -0.00075 -0.12511 -0.00923 5 O -0.00111 0.08970 0.40531 6 O -0.00859 0.00001 -0.07812 7 O 0.00830 -0.00043 -0.07970 8 O -0.00020 -0.03650 0.03088 9 O -0.00073 0.02659 -0.14111 10 O -0.00372 0.00137 0.00078 11 O 0.00359 0.00063 0.00189 12 O -0.01589 0.04704 0.02939 13 O 0.04645 0.00311 -0.04701 14 O -0.00016 -0.01777 -0.37325 15 O 0.00048 0.01055 0.39497 16 O -0.47424 -0.00219 -0.66959 17 O 0.47428 -0.00220 -0.66955 18 O 0.00016 0.13450 -0.02339 19 O -0.00119 -0.10480 0.40187 20 O -0.04577 -0.00311 -0.04822 21 O 0.04538 -0.00307 -0.04980 22 O 0.00349 0.02679 0.03746 23 O -0.00018 -0.03138 -0.14110 24 O -0.04792 -0.00788 0.00348 25 O 0.04565 -0.00831 0.00490 26 O -0.01461 -0.04065 0.02880 27 O -0.17310 -0.05822 0.52026 28 O 0.17162 -0.04700 0.51793 29 O 0.00005 -0.00046 -0.35015 30 O 0.00040 -0.00077 0.46397 31 O -0.47437 0.00227 -0.66979 32 O 0.47434 0.00224 -0.66975 33 O -0.00219 0.00090 0.05602 34 O -0.00233 -0.00168 0.48220 35 O -0.04331 -0.00010 -0.05146 36 O 0.04317 0.00027 -0.05226 37 O 0.00416 -0.00281 0.06238 38 O 0.00408 0.00385 -0.77908 39 O -0.04828 0.00860 0.00110 40 O 0.04635 0.00924 0.00276 41 O 0.00528 0.00372 0.05506 42 O -0.16727 0.06823 0.50903 43 O 0.17182 0.04011 0.52378 44 O 0.00006 0.00035 1.50337 45 O 0.00006 0.00004 1.50303 46 O 0.00008 0.00038 1.51449 47 Ru -0.00000 0.00472 1.66846 48 Ru -0.00029 0.00036 -2.43036 49 Ru -0.00044 0.00580 0.38730 50 Ru 0.00065 0.00011 -0.29878 51 Ru -0.00069 -0.00409 -0.00537 52 Ru -0.00165 0.00444 0.01205 53 Ru 0.00595 -0.89815 0.17008 54 Ru 0.00127 -0.00053 0.04547 55 Ru 0.00000 -0.00481 1.66791 56 Ru -0.00041 -0.00520 -2.44089 57 Ru -0.00139 -0.01619 0.39698 58 Ru 0.00062 0.03324 -0.34134 59 Ru -0.00072 0.00391 -0.00487 60 Ru -0.00020 -0.12475 0.28891 61 Ru 0.00387 0.90234 0.17002 62 Ru 0.00001 0.00002 1.65633 63 Ru -0.00009 0.00447 -2.44285 64 Ru -0.00116 0.00173 0.43185 65 Ru 0.00029 -0.02979 -0.33951 66 Ru -0.00130 0.00032 0.00211 67 Ru -0.00030 0.12429 0.28654 68 O -0.00174 -0.22188 0.13157 69 O -0.00741 0.22628 0.11642 70 O -0.05029 0.00179 -0.04695 71 Ni 0.00078 0.18850 0.06786 72 Ni 0.00128 -0.18609 0.06921 73 Ni 0.00310 0.00514 -2.45138 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197311 -0.001049 20.162340 ( 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 -0.001730 0.013628 23.358887 ( 0.0000, 0.0000, 0.0000) 9 O 3.196369 0.006680 22.715673 ( 0.0000, 0.0000, 0.0000) 10 O 1.243520 1.550959 21.416835 ( 0.0000, 0.0000, 0.0000) 11 O 5.150466 1.551168 21.416772 ( 0.0000, 0.0000, 0.0000) 12 O -0.007132 0.073453 25.811166 ( 0.0000, 0.0000, 0.0000) 13 O 4.410023 1.553573 24.657996 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196870 3.106669 20.163735 ( 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 -0.001638 3.087891 23.356900 ( 0.0000, 0.0000, 0.0000) 23 O 3.194642 3.098469 22.711076 ( 0.0000, 0.0000, 0.0000) 24 O 1.244183 4.650264 21.408855 ( 0.0000, 0.0000, 0.0000) 25 O 5.148403 4.649491 21.408178 ( 0.0000, 0.0000, 0.0000) 26 O -0.007722 3.033850 25.809643 ( 0.0000, 0.0000, 0.0000) 27 O 4.402673 4.690587 24.588799 ( 0.0000, 0.0000, 0.0000) 28 O 1.983722 4.689954 24.586463 ( 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 3.196874 6.216662 20.180062 ( 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 -0.003579 6.214833 23.300865 ( 0.0000, 0.0000, 0.0000) 38 O 3.195912 6.216535 22.601620 ( 0.0000, 0.0000, 0.0000) 39 O 1.244298 7.782019 21.410209 ( 0.0000, 0.0000, 0.0000) 40 O 5.148743 7.782627 21.409426 ( 0.0000, 0.0000, 0.0000) 41 O -0.003637 6.214477 25.711131 ( 0.0000, 0.0000, 0.0000) 42 O 4.403039 7.737859 24.594954 ( 0.0000, 0.0000, 0.0000) 43 O 1.985369 7.739910 24.592673 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000867 -0.004772 21.440081 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196938 1.551669 21.461232 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194447 -0.081275 24.862624 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003507 1.552529 24.741856 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000944 3.109612 21.438887 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196248 4.654224 21.461438 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193537 3.183644 24.860800 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001307 6.215829 21.448498 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196647 7.778736 21.462549 ( 0.0000, 0.0000, 0.0000) 68 O 3.190001 3.149454 26.543643 ( 0.0000, 0.0000, 0.0000) 69 O 3.198958 -0.036659 26.545401 ( 0.0000, 0.0000, 0.0000) 70 O 1.978739 1.552118 24.660636 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003652 7.737430 24.577648 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003827 4.691099 24.576026 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193459 6.213695 24.856868 ( 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 05:06:46 -2.01 +inf -518.347240 3 1 +2.5489 iter: 2 05:07:51 -2.36 -2.52 -527.989971 4 1 +2.1475 iter: 3 05:08:56 -2.50 -1.63 -518.152919 4 1 +1.9153 iter: 4 05:10:00 -3.06 -2.57 -518.190069 3 1 +2.3267 iter: 5 05:11:04 -3.43 -2.85 -518.218257 3 1 +2.4191 iter: 6 05:12:08 -3.84 -2.81 -518.198601 3 1 +2.4501 iter: 7 05:13:13 -4.23 -3.15 -518.196496 3 1 +2.4521 iter: 8 05:14:17 -4.55 -3.19 -518.204396 3 1 +2.4335 iter: 9 05:15:21 -4.83 -3.05 -518.192044 3 1 +2.4563 iter: 10 05:16:25 -5.37 -3.44 -518.193298 2 1 +2.4646 iter: 11 05:17:30 -5.55 -3.33 -518.193524 2 1 +2.4641 iter: 12 05:18:34 -5.79 -3.31 -518.192927 3 1 +2.4799 iter: 13 05:19:38 -5.50 -3.38 -518.191310 3 1 +2.4508 iter: 14 05:20:42 -5.51 -3.45 -518.192863 3 1 +2.4554 iter: 15 05:21:46 -5.46 -3.53 -518.194377 3 1 +2.4653 iter: 16 05:22:51 -5.45 -3.25 -518.193019 2 1 +2.4512 iter: 17 05:23:55 -5.76 -3.57 -518.192281 2 1 +2.4496 iter: 18 05:24:59 -5.55 -3.58 -518.192135 3 1 +2.4722 iter: 19 05:26:03 -5.80 -3.64 -518.192287 3 1 +2.4718 iter: 20 05:27:08 -5.61 -3.63 -518.191663 3 1 +2.4625 iter: 21 05:28:12 -5.50 -3.65 -518.193809 2 1 +2.4467 iter: 22 05:29:16 -5.56 -3.54 -518.192991 2 1 +2.4475 iter: 23 05:30:20 -5.42 -3.56 -518.192171 2 1 +2.4512 iter: 24 05:31:25 -5.48 -4.00 -518.192531 2 1 +2.4688 iter: 25 05:32:29 -5.98 -4.04 -518.192330 2 1 +2.4672 iter: 26 05:33:33 -6.16 -4.06 -518.192574 2 1 +2.4683 iter: 27 05:34:37 -6.43 -3.86 -518.192794 2 1 +2.4700 iter: 28 05:35:42 -6.53 -3.72 -518.192573 2 1 +2.4721 iter: 29 05:36:46 -6.71 -3.73 -518.191963 2 1 +2.4776 iter: 30 05:37:50 -6.71 -3.87 -518.191930 2 1 +2.4859 iter: 31 05:38:55 -6.56 -4.00 -518.191816 2 1 +2.4791 iter: 32 05:39:59 -6.62 -4.02 -518.191766 2 1 +2.4761 iter: 33 05:41:03 -6.35 -4.07 -518.192345 2 1 +2.4684 iter: 34 05:42:07 -6.46 -4.05 -518.192512 2 1 +2.4670 iter: 35 05:43:12 -6.29 -4.14 -518.193364 2 1 +2.4651 iter: 36 05:44:16 -6.27 -3.93 -518.192967 2 1 +2.4743 iter: 37 05:45:20 -6.71 -4.25 -518.193093 2 1 +2.4721 iter: 38 05:46:25 -7.02 -4.63 -518.193310 2 1 +2.4725 iter: 39 05:47:29 -7.06 -4.22 -518.193499 2 1 +2.4729 iter: 40 05:48:33 -6.66 -4.15 -518.193510 2 1 +2.4704 iter: 41 05:49:38 -7.01 -4.61 -518.193554 2 1 +2.4691 iter: 42 05:50:42 -7.07 -4.76 -518.193489 2 1 +2.4689 iter: 43 05:51:46 -7.60 -4.85 -518.193586 2 1 +2.4669 Converged after 43 iterations. Dipole moment: (-57.093904, -47.388128, -0.396469) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.466466) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004507) 1 O ( 0.000000, 0.000000, 0.025146) 2 O ( 0.000000, 0.000000, -0.006189) 3 O ( 0.000000, 0.000000, -0.006188) 4 O ( 0.000000, 0.000000, -0.009219) 5 O ( 0.000000, 0.000000, -0.007974) 6 O ( 0.000000, 0.000000, 0.000296) 7 O ( 0.000000, 0.000000, 0.000296) 8 O ( 0.000000, 0.000000, 0.026503) 9 O ( 0.000000, 0.000000, 0.009697) 10 O ( 0.000000, 0.000000, 0.004303) 11 O ( 0.000000, 0.000000, 0.004260) 12 O ( 0.000000, 0.000000, -0.187351) 13 O ( 0.000000, 0.000000, -0.014600) 14 O ( 0.000000, 0.000000, 0.004487) 15 O ( 0.000000, 0.000000, 0.025115) 16 O ( 0.000000, 0.000000, -0.004762) 17 O ( 0.000000, 0.000000, -0.004761) 18 O ( 0.000000, 0.000000, -0.008695) 19 O ( 0.000000, 0.000000, -0.008004) 20 O ( 0.000000, 0.000000, -0.000335) 21 O ( 0.000000, 0.000000, -0.000342) 22 O ( 0.000000, 0.000000, 0.026261) 23 O ( 0.000000, 0.000000, 0.009458) 24 O ( 0.000000, 0.000000, 0.002058) 25 O ( 0.000000, 0.000000, 0.002104) 26 O ( 0.000000, 0.000000, -0.186111) 27 O ( 0.000000, 0.000000, 0.018532) 28 O ( 0.000000, 0.000000, 0.018374) 29 O ( 0.000000, 0.000000, 0.003789) 30 O ( 0.000000, 0.000000, 0.024541) 31 O ( 0.000000, 0.000000, -0.004766) 32 O ( 0.000000, 0.000000, -0.004767) 33 O ( 0.000000, 0.000000, -0.008085) 34 O ( 0.000000, 0.000000, 0.000777) 35 O ( 0.000000, 0.000000, -0.000334) 36 O ( 0.000000, 0.000000, -0.000339) 37 O ( 0.000000, 0.000000, 0.034535) 38 O ( 0.000000, 0.000000, 0.056433) 39 O ( 0.000000, 0.000000, 0.002081) 40 O ( 0.000000, 0.000000, 0.002134) 41 O ( 0.000000, 0.000000, 0.149682) 42 O ( 0.000000, 0.000000, 0.019171) 43 O ( 0.000000, 0.000000, 0.018946) 44 O ( 0.000000, 0.000000, 0.134414) 45 O ( 0.000000, 0.000000, 0.134241) 46 O ( 0.000000, 0.000000, 0.131204) 47 Ru ( 0.000000, 0.000000, -0.087565) 48 Ru ( 0.000000, 0.000000, 0.544064) 49 Ru ( 0.000000, 0.000000, -0.061894) 50 Ru ( 0.000000, 0.000000, -0.012531) 51 Ru ( 0.000000, 0.000000, 0.123057) 52 Ru ( 0.000000, 0.000000, -0.090076) 53 Ru ( 0.000000, 0.000000, -0.004752) 54 Ru ( 0.000000, 0.000000, -0.906060) 55 Ru ( 0.000000, 0.000000, -0.087282) 56 Ru ( 0.000000, 0.000000, 0.535886) 57 Ru ( 0.000000, 0.000000, -0.062050) 58 Ru ( 0.000000, 0.000000, 0.012082) 59 Ru ( 0.000000, 0.000000, 0.121941) 60 Ru ( 0.000000, 0.000000, 0.009807) 61 Ru ( 0.000000, 0.000000, -0.005314) 62 Ru ( 0.000000, 0.000000, -0.053602) 63 Ru ( 0.000000, 0.000000, 0.536844) 64 Ru ( 0.000000, 0.000000, -0.071011) 65 Ru ( 0.000000, 0.000000, 0.012345) 66 Ru ( 0.000000, 0.000000, -0.038198) 67 Ru ( 0.000000, 0.000000, 0.006390) 68 O ( 0.000000, 0.000000, -0.023306) 69 O ( 0.000000, 0.000000, -0.023442) 70 O ( 0.000000, 0.000000, -0.014544) 71 Ni ( 0.000000, 0.000000, 0.395974) 72 Ni ( 0.000000, 0.000000, 0.380070) 73 Ni ( 0.000000, 0.000000, 0.758661) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +380.307993 Potential: -536.571868 External: +0.000000 XC: -385.509711 Entropy (-ST): -1.672186 Local: +24.416093 -------------------------- Free energy: -519.029679 Extrapolated: -518.193586 Dipole-layer corrected work functions: 5.651403, 6.854257 eV Spin contamination: 2.476616 electrons Fermi level: -6.25283 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.43723 0.28781 -6.27668 0.18645 0 341 -6.33518 0.23166 -6.19821 0.12225 0 342 -6.32289 0.22277 -6.18032 0.10876 0 343 -6.23086 0.14843 -6.15468 0.09087 1 340 -6.39555 0.26882 -6.24406 0.15936 1 341 -6.36595 0.25202 -6.20891 0.13064 1 342 -6.31424 0.21629 -6.15504 0.09111 1 343 -6.28142 0.19033 -6.13459 0.07821 No gap Forces in eV/Ang: 0 O -0.00012 0.01628 -0.37348 1 O 0.00009 -0.00697 0.40270 2 O -0.47688 -0.00014 -0.67311 3 O 0.47692 -0.00012 -0.67301 4 O -0.00056 -0.10358 0.02895 5 O -0.00111 0.09154 0.40755 6 O -0.00860 -0.00009 -0.07596 7 O 0.00831 -0.00052 -0.07755 8 O -0.00004 -0.03911 0.02955 9 O -0.00189 0.00779 -0.06310 10 O 0.00643 0.00129 0.00245 11 O -0.00692 0.00066 0.00357 12 O -0.01743 0.05496 0.04059 13 O 0.03420 0.00411 -0.03230 14 O -0.00016 -0.01804 -0.37313 15 O 0.00046 0.00940 0.40199 16 O -0.47454 -0.00238 -0.66971 17 O 0.47458 -0.00240 -0.66967 18 O 0.00043 0.11416 0.01550 19 O -0.00123 -0.10651 0.40421 20 O -0.04637 -0.00067 -0.05194 21 O 0.04597 -0.00065 -0.05357 22 O 0.00334 0.03179 0.03608 23 O -0.00001 -0.01744 -0.05990 24 O -0.04509 -0.00194 0.01778 25 O 0.04311 -0.00261 0.02019 26 O -0.01589 -0.04966 0.03890 27 O -0.13087 0.04279 0.44703 28 O 0.14669 0.05591 0.44425 29 O 0.00004 -0.00049 -0.35022 30 O 0.00042 -0.00072 0.46723 31 O -0.47470 0.00247 -0.66990 32 O 0.47469 0.00244 -0.66986 33 O -0.00131 0.00107 0.03796 34 O -0.00241 -0.00157 0.47915 35 O -0.04404 -0.00236 -0.05497 36 O 0.04389 -0.00197 -0.05585 37 O 0.00273 -0.00169 0.06553 38 O 0.00340 -0.00127 -0.46193 39 O -0.04510 0.00290 0.01487 40 O 0.04406 0.00360 0.01734 41 O 0.00493 0.00415 0.04073 42 O -0.12835 -0.02636 0.43669 43 O 0.14058 -0.05475 0.45608 44 O 0.00007 0.00178 1.50167 45 O 0.00006 -0.00150 1.50143 46 O 0.00008 0.00046 1.51579 47 Ru -0.00000 0.00459 1.66633 48 Ru -0.00029 0.00038 -2.43614 49 Ru -0.00048 -0.00552 0.39236 50 Ru 0.00066 0.00008 -0.30065 51 Ru -0.00070 0.00870 -0.01899 52 Ru -0.00160 0.00432 -0.04107 53 Ru 0.00285 -0.37986 0.18703 54 Ru 0.00140 0.00105 0.05248 55 Ru -0.00000 -0.00466 1.66582 56 Ru -0.00041 -0.00490 -2.44388 57 Ru -0.00136 -0.00463 0.40087 58 Ru 0.00068 0.03606 -0.33826 59 Ru -0.00064 -0.00843 -0.01751 60 Ru -0.00076 -0.17198 0.02948 61 Ru -0.00067 0.39108 0.18864 62 Ru 0.00001 0.00001 1.65340 63 Ru -0.00010 0.00411 -2.44574 64 Ru -0.00129 0.00159 0.46128 65 Ru 0.00034 -0.03266 -0.33644 66 Ru -0.00118 -0.00030 -0.02300 67 Ru -0.00080 0.17283 0.02864 68 O 0.00878 -0.22874 0.13832 69 O -0.00972 0.22118 0.12351 70 O -0.04189 0.00220 -0.03515 71 Ni 0.00177 0.14334 0.06220 72 Ni 0.00175 -0.13958 0.06371 73 Ni 0.00079 0.00204 -2.25868 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197298 -0.002935 20.162346 ( 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 -0.001731 0.012977 23.359368 ( 0.0000, 0.0000, 0.0000) 9 O 3.196342 0.006995 22.713847 ( 0.0000, 0.0000, 0.0000) 10 O 1.243578 1.550982 21.416858 ( 0.0000, 0.0000, 0.0000) 11 O 5.150402 1.551179 21.416814 ( 0.0000, 0.0000, 0.0000) 12 O -0.007424 0.074337 25.811741 ( 0.0000, 0.0000, 0.0000) 13 O 4.411110 1.553632 24.657214 ( 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 3.196874 3.108704 20.163525 ( 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 -0.001580 3.088399 23.357498 ( 0.0000, 0.0000, 0.0000) 23 O 3.194650 3.098054 22.709318 ( 0.0000, 0.0000, 0.0000) 24 O 1.243366 4.650170 21.409006 ( 0.0000, 0.0000, 0.0000) 25 O 5.149184 4.649389 21.408365 ( 0.0000, 0.0000, 0.0000) 26 O -0.007989 3.033071 25.810200 ( 0.0000, 0.0000, 0.0000) 27 O 4.399972 4.690288 24.597164 ( 0.0000, 0.0000, 0.0000) 28 O 1.986649 4.689911 24.594832 ( 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 3.196846 6.216681 20.180736 ( 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 -0.003525 6.214799 23.301783 ( 0.0000, 0.0000, 0.0000) 38 O 3.195962 6.216538 22.590827 ( 0.0000, 0.0000, 0.0000) 39 O 1.243479 7.782124 21.410312 ( 0.0000, 0.0000, 0.0000) 40 O 5.149537 7.782743 21.409567 ( 0.0000, 0.0000, 0.0000) 41 O -0.003549 6.214545 25.711956 ( 0.0000, 0.0000, 0.0000) 42 O 4.400383 7.738429 24.603119 ( 0.0000, 0.0000, 0.0000) 43 O 1.988199 7.740031 24.601168 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000879 -0.004759 21.439933 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196910 1.551740 21.461165 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194525 -0.092447 24.866454 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003486 1.552531 24.742641 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000955 3.109600 21.438756 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196239 4.651985 21.464294 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193557 3.194971 24.864661 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001329 6.215829 21.448479 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196637 7.780980 21.465384 ( 0.0000, 0.0000, 0.0000) 68 O 3.190097 3.145572 26.545226 ( 0.0000, 0.0000, 0.0000) 69 O 3.198802 -0.032846 26.546766 ( 0.0000, 0.0000, 0.0000) 70 O 1.977537 1.552153 24.659839 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003629 7.740159 24.578799 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003802 4.688423 24.577199 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193501 6.213761 24.816868 ( 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 05:54:09 -2.15 +inf -518.423354 3 1 +2.5025 iter: 2 05:55:13 -2.53 -2.66 -522.853597 3 1 +2.1212 iter: 3 05:56:18 -2.71 -1.74 -518.501942 3 1 +1.9689 iter: 4 05:57:22 -3.25 -2.43 -518.329937 3 1 +2.2708 iter: 5 05:58:27 -3.83 -3.02 -518.349047 3 1 +2.2954 iter: 6 05:59:31 -4.09 -2.86 -518.320755 3 1 +2.3992 iter: 7 06:00:35 -4.48 -3.32 -518.319881 3 1 +2.4297 iter: 8 06:01:40 -4.74 -3.42 -518.317207 3 1 +2.4296 iter: 9 06:02:44 -5.27 -3.46 -518.318178 2 1 +2.4229 iter: 10 06:03:48 -5.52 -3.51 -518.318261 2 1 +2.4139 iter: 11 06:04:52 -5.76 -3.49 -518.319372 3 1 +2.4247 iter: 12 06:05:56 -5.89 -3.37 -518.318423 2 1 +2.4188 iter: 13 06:07:01 -6.15 -3.59 -518.317982 2 1 +2.4247 iter: 14 06:08:05 -5.82 -3.65 -518.319218 2 1 +2.4214 iter: 15 06:09:09 -5.59 -3.51 -518.317328 3 1 +2.4153 iter: 16 06:10:13 -5.48 -3.64 -518.318866 3 1 +2.4212 iter: 17 06:11:17 -5.41 -3.68 -518.318217 3 1 +2.4141 iter: 18 06:12:22 -5.51 -3.65 -518.317425 2 1 +2.4321 iter: 19 06:13:26 -6.10 -3.92 -518.317907 2 1 +2.4347 iter: 20 06:14:31 -6.04 -3.77 -518.316994 2 1 +2.4476 iter: 21 06:15:35 -6.07 -3.95 -518.316703 2 1 +2.4584 iter: 22 06:16:39 -6.25 -3.81 -518.317272 2 1 +2.4751 iter: 23 06:17:43 -6.16 -3.62 -518.317800 2 1 +2.4849 iter: 24 06:18:47 -5.68 -3.45 -518.317838 2 1 +2.4636 iter: 25 06:19:52 -5.85 -4.07 -518.317799 2 1 +2.4500 iter: 26 06:20:56 -6.30 -4.14 -518.317957 2 1 +2.4409 iter: 27 06:22:00 -6.35 -4.28 -518.317926 2 1 +2.4396 iter: 28 06:23:05 -6.53 -4.30 -518.317644 2 1 +2.4389 iter: 29 06:24:09 -7.30 -4.34 -518.317866 2 1 +2.4400 iter: 30 06:25:13 -7.60 -4.36 -518.317801 2 1 +2.4419 Converged after 30 iterations. Dipole moment: (-57.071432, -46.875712, -0.396915) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.433050) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004195) 1 O ( 0.000000, 0.000000, 0.025246) 2 O ( 0.000000, 0.000000, -0.007090) 3 O ( 0.000000, 0.000000, -0.007089) 4 O ( 0.000000, 0.000000, -0.009691) 5 O ( 0.000000, 0.000000, -0.007877) 6 O ( 0.000000, 0.000000, 0.000183) 7 O ( 0.000000, 0.000000, 0.000182) 8 O ( 0.000000, 0.000000, 0.026723) 9 O ( 0.000000, 0.000000, 0.009633) 10 O ( 0.000000, 0.000000, 0.004208) 11 O ( 0.000000, 0.000000, 0.004156) 12 O ( 0.000000, 0.000000, -0.183632) 13 O ( 0.000000, 0.000000, -0.015787) 14 O ( 0.000000, 0.000000, 0.004183) 15 O ( 0.000000, 0.000000, 0.025213) 16 O ( 0.000000, 0.000000, -0.005570) 17 O ( 0.000000, 0.000000, -0.005570) 18 O ( 0.000000, 0.000000, -0.009171) 19 O ( 0.000000, 0.000000, -0.007905) 20 O ( 0.000000, 0.000000, -0.000366) 21 O ( 0.000000, 0.000000, -0.000373) 22 O ( 0.000000, 0.000000, 0.026474) 23 O ( 0.000000, 0.000000, 0.009413) 24 O ( 0.000000, 0.000000, 0.001897) 25 O ( 0.000000, 0.000000, 0.001943) 26 O ( 0.000000, 0.000000, -0.182501) 27 O ( 0.000000, 0.000000, 0.018501) 28 O ( 0.000000, 0.000000, 0.018375) 29 O ( 0.000000, 0.000000, 0.003593) 30 O ( 0.000000, 0.000000, 0.024540) 31 O ( 0.000000, 0.000000, -0.005581) 32 O ( 0.000000, 0.000000, -0.005581) 33 O ( 0.000000, 0.000000, -0.008382) 34 O ( 0.000000, 0.000000, 0.000900) 35 O ( 0.000000, 0.000000, -0.000366) 36 O ( 0.000000, 0.000000, -0.000371) 37 O ( 0.000000, 0.000000, 0.035475) 38 O ( 0.000000, 0.000000, 0.051355) 39 O ( 0.000000, 0.000000, 0.001925) 40 O ( 0.000000, 0.000000, 0.001976) 41 O ( 0.000000, 0.000000, 0.150963) 42 O ( 0.000000, 0.000000, 0.019142) 43 O ( 0.000000, 0.000000, 0.018967) 44 O ( 0.000000, 0.000000, 0.135267) 45 O ( 0.000000, 0.000000, 0.135091) 46 O ( 0.000000, 0.000000, 0.131952) 47 Ru ( 0.000000, 0.000000, -0.101034) 48 Ru ( 0.000000, 0.000000, 0.552877) 49 Ru ( 0.000000, 0.000000, -0.064210) 50 Ru ( 0.000000, 0.000000, -0.009035) 51 Ru ( 0.000000, 0.000000, 0.117905) 52 Ru ( 0.000000, 0.000000, -0.080139) 53 Ru ( 0.000000, 0.000000, -0.006289) 54 Ru ( 0.000000, 0.000000, -0.905854) 55 Ru ( 0.000000, 0.000000, -0.100556) 56 Ru ( 0.000000, 0.000000, 0.540982) 57 Ru ( 0.000000, 0.000000, -0.064395) 58 Ru ( 0.000000, 0.000000, 0.014095) 59 Ru ( 0.000000, 0.000000, 0.116771) 60 Ru ( 0.000000, 0.000000, -0.001261) 61 Ru ( 0.000000, 0.000000, -0.006919) 62 Ru ( 0.000000, 0.000000, -0.063141) 63 Ru ( 0.000000, 0.000000, 0.541978) 64 Ru ( 0.000000, 0.000000, -0.072489) 65 Ru ( 0.000000, 0.000000, 0.014346) 66 Ru ( 0.000000, 0.000000, -0.041089) 67 Ru ( 0.000000, 0.000000, -0.004470) 68 O ( 0.000000, 0.000000, -0.024687) 69 O ( 0.000000, 0.000000, -0.024800) 70 O ( 0.000000, 0.000000, -0.015765) 71 Ni ( 0.000000, 0.000000, 0.419159) 72 Ni ( 0.000000, 0.000000, 0.403117) 73 Ni ( 0.000000, 0.000000, 0.727880) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +381.953112 Potential: -537.940952 External: +0.000000 XC: -385.907520 Entropy (-ST): -1.656868 Local: +24.405991 -------------------------- Free energy: -519.146235 Extrapolated: -518.317801 Dipole-layer corrected work functions: 5.653253, 6.857459 eV Spin contamination: 2.529936 electrons Fermi level: -6.25536 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.43945 0.28769 -6.27992 0.18703 0 341 -6.33680 0.23102 -6.20145 0.12280 0 342 -6.32426 0.22191 -6.18429 0.10982 0 343 -6.23759 0.15190 -6.15490 0.08935 1 340 -6.40653 0.27311 -6.24788 0.16044 1 341 -6.37404 0.25539 -6.21002 0.12952 1 342 -6.31259 0.21310 -6.15761 0.09113 1 343 -6.28051 0.18752 -6.13492 0.07690 No gap Forces in eV/Ang: 0 O -0.00013 0.01655 -0.37435 1 O 0.00010 -0.00598 0.40563 2 O -0.47889 -0.00014 -0.67450 3 O 0.47893 -0.00012 -0.67440 4 O -0.00060 -0.07747 0.04785 5 O -0.00113 0.09357 0.40759 6 O -0.00991 -0.00019 -0.07370 7 O 0.00961 -0.00061 -0.07530 8 O 0.00029 -0.04452 0.02708 9 O -0.00287 -0.00842 0.00244 10 O 0.01288 0.00123 0.00048 11 O -0.01383 0.00064 0.00159 12 O -0.01921 0.06257 0.05793 13 O 0.00423 0.00404 -0.01826 14 O -0.00017 -0.01823 -0.37403 15 O 0.00045 0.00839 0.40488 16 O -0.47652 -0.00232 -0.67114 17 O 0.47657 -0.00234 -0.67110 18 O 0.00073 0.08663 0.03711 19 O -0.00127 -0.10835 0.40436 20 O -0.04696 0.00154 -0.05663 21 O 0.04655 0.00153 -0.05830 22 O 0.00319 0.03993 0.03370 23 O 0.00006 -0.00221 0.00682 24 O -0.03723 0.00321 0.02879 25 O 0.03583 0.00268 0.03224 26 O -0.01733 -0.05831 0.05559 27 O -0.06271 0.12026 0.38287 28 O 0.09271 0.12011 0.39762 29 O 0.00003 -0.00053 -0.35142 30 O 0.00044 -0.00064 0.46604 31 O -0.47668 0.00241 -0.67131 32 O 0.47668 0.00237 -0.67128 33 O -0.00062 0.00127 0.01002 34 O -0.00252 -0.00158 0.47379 35 O -0.04479 -0.00434 -0.05937 36 O 0.04463 -0.00393 -0.06034 37 O 0.00158 -0.00028 0.07174 38 O 0.01161 -0.00041 -0.25453 39 O -0.03662 -0.00244 0.02514 40 O 0.03646 -0.00196 0.02852 41 O 0.00432 0.00452 0.02488 42 O -0.05966 -0.09618 0.36086 43 O 0.07334 -0.11462 0.39369 44 O 0.00007 0.00241 1.50018 45 O 0.00006 -0.00217 1.49997 46 O 0.00008 0.00050 1.51546 47 Ru -0.00001 0.00422 1.66483 48 Ru -0.00028 0.00039 -2.44756 49 Ru -0.00050 -0.01382 0.38625 50 Ru 0.00067 0.00009 -0.30626 51 Ru -0.00066 0.01773 -0.01918 52 Ru -0.00135 0.00434 -0.06743 53 Ru 0.00188 0.03982 0.15669 54 Ru 0.00092 0.00193 0.03879 55 Ru -0.00000 -0.00426 1.66436 56 Ru -0.00041 -0.00409 -2.45371 57 Ru -0.00131 0.00398 0.39331 58 Ru 0.00074 0.03865 -0.34033 59 Ru -0.00067 -0.01705 -0.01679 60 Ru -0.00103 -0.17887 -0.15501 61 Ru -0.00123 -0.02187 0.16105 62 Ru 0.00001 -0.00001 1.65149 63 Ru -0.00013 0.00326 -2.45542 64 Ru -0.00138 0.00138 0.47611 65 Ru 0.00039 -0.03529 -0.33855 66 Ru -0.00114 -0.00050 -0.02993 67 Ru -0.00107 0.17924 -0.15502 68 O 0.01894 -0.23272 0.18090 69 O -0.01046 0.21688 0.17056 70 O -0.01724 0.00207 -0.02338 71 Ni 0.00262 0.07607 0.05542 72 Ni 0.00266 -0.07026 0.05663 73 Ni 0.00649 0.01077 -2.12546 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197284 -0.004573 20.162500 ( 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 -0.001729 0.012236 23.359830 ( 0.0000, 0.0000, 0.0000) 9 O 3.196302 0.007147 22.712656 ( 0.0000, 0.0000, 0.0000) 10 O 1.243711 1.551006 21.416851 ( 0.0000, 0.0000, 0.0000) 11 O 5.150259 1.551190 21.416827 ( 0.0000, 0.0000, 0.0000) 12 O -0.007749 0.075339 25.812539 ( 0.0000, 0.0000, 0.0000) 13 O 4.411941 1.553690 24.656540 ( 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 3.110472 20.163492 ( 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 -0.001521 3.089025 23.358082 ( 0.0000, 0.0000, 0.0000) 23 O 3.194661 3.097799 22.708215 ( 0.0000, 0.0000, 0.0000) 24 O 1.242614 4.650128 21.409275 ( 0.0000, 0.0000, 0.0000) 25 O 5.149906 4.649340 21.408683 ( 0.0000, 0.0000, 0.0000) 26 O -0.008284 3.032166 25.810972 ( 0.0000, 0.0000, 0.0000) 27 O 4.397971 4.690776 24.605141 ( 0.0000, 0.0000, 0.0000) 28 O 1.989058 4.690496 24.603052 ( 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 3.196824 6.216703 20.181076 ( 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 -0.003482 6.214780 23.302777 ( 0.0000, 0.0000, 0.0000) 38 O 3.196119 6.216558 22.581744 ( 0.0000, 0.0000, 0.0000) 39 O 1.242733 7.782176 21.410522 ( 0.0000, 0.0000, 0.0000) 40 O 5.150268 7.782802 21.409828 ( 0.0000, 0.0000, 0.0000) 41 O -0.003465 6.214619 25.712630 ( 0.0000, 0.0000, 0.0000) 42 O 4.398436 7.738318 24.610733 ( 0.0000, 0.0000, 0.0000) 43 O 1.990336 7.739591 24.609297 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000891 -0.004656 21.439814 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196884 1.551814 21.460884 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194600 -0.099520 24.870138 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003472 1.552541 24.743250 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000968 3.109503 21.438664 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196228 4.649718 21.465338 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193577 3.202284 24.868413 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001351 6.215829 21.448446 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196625 7.783243 21.466415 ( 0.0000, 0.0000, 0.0000) 68 O 3.190317 3.141505 26.547278 ( 0.0000, 0.0000, 0.0000) 69 O 3.198635 -0.028945 26.548657 ( 0.0000, 0.0000, 0.0000) 70 O 1.976522 1.552188 24.659128 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003596 7.742167 24.579921 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003766 4.686495 24.578340 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193626 6.213950 24.776868 ( 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 06:27:31 -2.22 +inf -520.638816 3 1 +2.2197 iter: 2 06:28:36 -1.20 -1.94 -699.644001 36 1 +0.4310 iter: 3 06:29:40 -1.56 -1.08 -523.940188 35 1 +1.6270 iter: 4 06:30:45 -1.85 -1.71 -518.698830 4 1 +2.0348 iter: 5 06:31:49 -2.71 -2.40 -518.460277 3 1 +2.1591 iter: 6 06:32:54 -3.28 -2.81 -518.461062 3 1 +2.2350 iter: 7 06:33:58 -3.49 -2.86 -518.436739 3 1 +2.3077 iter: 8 06:35:03 -3.78 -2.97 -518.428776 3 1 +2.2985 iter: 9 06:36:07 -4.19 -3.11 -518.435052 3 1 +2.4117 iter: 10 06:37:12 -4.42 -2.99 -518.428441 3 1 +2.3573 iter: 11 06:38:16 -4.80 -3.18 -518.422752 2 1 +2.3801 iter: 12 06:39:20 -4.92 -3.48 -518.424055 3 1 +2.3828 iter: 13 06:40:24 -5.49 -3.29 -518.424317 2 1 +2.3809 iter: 14 06:41:29 -5.58 -3.37 -518.424302 3 1 +2.3918 iter: 15 06:42:33 -5.76 -3.38 -518.422981 2 1 +2.3849 iter: 16 06:43:37 -5.86 -3.54 -518.422718 2 1 +2.4036 iter: 17 06:44:42 -5.53 -3.55 -518.423168 3 1 +2.3919 iter: 18 06:45:46 -5.23 -3.44 -518.421111 3 1 +2.3956 iter: 19 06:46:50 -5.54 -3.55 -518.422474 3 1 +2.3972 iter: 20 06:47:55 -5.80 -3.79 -518.421008 3 1 +2.3873 iter: 21 06:48:59 -5.80 -3.73 -518.421339 3 1 +2.4076 iter: 22 06:50:03 -5.69 -3.63 -518.421510 2 1 +2.4113 iter: 23 06:51:07 -6.14 -3.99 -518.421210 2 1 +2.4186 iter: 24 06:52:12 -6.21 -4.02 -518.421027 2 1 +2.4270 iter: 25 06:53:16 -6.27 -3.99 -518.420664 2 1 +2.4322 iter: 26 06:54:20 -6.39 -4.00 -518.420612 2 1 +2.4365 iter: 27 06:55:25 -6.66 -3.97 -518.420661 2 1 +2.4435 iter: 28 06:56:29 -6.56 -3.91 -518.420418 2 1 +2.4459 iter: 29 06:57:33 -6.47 -3.89 -518.420268 2 1 +2.4515 iter: 30 06:58:37 -6.49 -3.86 -518.419818 2 1 +2.4596 iter: 31 06:59:43 -5.84 -3.82 -518.419458 3 1 +2.4348 iter: 32 07:00:47 -5.67 -3.77 -518.419936 2 1 +2.4267 iter: 33 07:01:51 -5.80 -4.03 -518.420463 2 1 +2.4151 iter: 34 07:02:55 -5.69 -4.12 -518.420764 2 1 +2.4163 iter: 35 07:03:59 -6.13 -4.12 -518.421770 2 1 +2.4130 iter: 36 07:05:04 -6.11 -3.98 -518.421204 2 1 +2.4166 iter: 37 07:06:08 -6.53 -4.32 -518.421662 2 1 +2.4246 iter: 38 07:07:12 -6.39 -4.19 -518.421810 2 1 +2.4154 iter: 39 07:08:16 -6.49 -4.34 -518.422130 2 1 +2.4203 iter: 40 07:09:20 -6.88 -4.66 -518.422235 2 1 +2.4229 iter: 41 07:10:25 -7.38 -4.71 -518.422251 2 1 +2.4243 iter: 42 07:11:29 -7.54 -4.66 -518.422418 2 1 +2.4256 Converged after 42 iterations. Dipole moment: (-57.043960, -46.640137, -0.399918) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.414326) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004020) 1 O ( 0.000000, 0.000000, 0.025346) 2 O ( 0.000000, 0.000000, -0.007721) 3 O ( 0.000000, 0.000000, -0.007720) 4 O ( 0.000000, 0.000000, -0.009900) 5 O ( 0.000000, 0.000000, -0.007797) 6 O ( 0.000000, 0.000000, 0.000068) 7 O ( 0.000000, 0.000000, 0.000066) 8 O ( 0.000000, 0.000000, 0.026725) 9 O ( 0.000000, 0.000000, 0.009807) 10 O ( 0.000000, 0.000000, 0.004181) 11 O ( 0.000000, 0.000000, 0.004120) 12 O ( 0.000000, 0.000000, -0.180185) 13 O ( 0.000000, 0.000000, -0.016690) 14 O ( 0.000000, 0.000000, 0.004015) 15 O ( 0.000000, 0.000000, 0.025311) 16 O ( 0.000000, 0.000000, -0.006130) 17 O ( 0.000000, 0.000000, -0.006129) 18 O ( 0.000000, 0.000000, -0.009400) 19 O ( 0.000000, 0.000000, -0.007823) 20 O ( 0.000000, 0.000000, -0.000388) 21 O ( 0.000000, 0.000000, -0.000395) 22 O ( 0.000000, 0.000000, 0.026469) 23 O ( 0.000000, 0.000000, 0.009632) 24 O ( 0.000000, 0.000000, 0.001682) 25 O ( 0.000000, 0.000000, 0.001731) 26 O ( 0.000000, 0.000000, -0.179224) 27 O ( 0.000000, 0.000000, 0.019045) 28 O ( 0.000000, 0.000000, 0.018947) 29 O ( 0.000000, 0.000000, 0.003461) 30 O ( 0.000000, 0.000000, 0.024559) 31 O ( 0.000000, 0.000000, -0.006146) 32 O ( 0.000000, 0.000000, -0.006146) 33 O ( 0.000000, 0.000000, -0.008586) 34 O ( 0.000000, 0.000000, 0.000978) 35 O ( 0.000000, 0.000000, -0.000390) 36 O ( 0.000000, 0.000000, -0.000394) 37 O ( 0.000000, 0.000000, 0.037049) 38 O ( 0.000000, 0.000000, 0.046417) 39 O ( 0.000000, 0.000000, 0.001715) 40 O ( 0.000000, 0.000000, 0.001767) 41 O ( 0.000000, 0.000000, 0.157112) 42 O ( 0.000000, 0.000000, 0.019657) 43 O ( 0.000000, 0.000000, 0.019547) 44 O ( 0.000000, 0.000000, 0.135887) 45 O ( 0.000000, 0.000000, 0.135715) 46 O ( 0.000000, 0.000000, 0.132598) 47 Ru ( 0.000000, 0.000000, -0.110206) 48 Ru ( 0.000000, 0.000000, 0.556745) 49 Ru ( 0.000000, 0.000000, -0.065422) 50 Ru ( 0.000000, 0.000000, -0.005636) 51 Ru ( 0.000000, 0.000000, 0.110621) 52 Ru ( 0.000000, 0.000000, -0.063905) 53 Ru ( 0.000000, 0.000000, -0.007401) 54 Ru ( 0.000000, 0.000000, -0.905415) 55 Ru ( 0.000000, 0.000000, -0.109561) 56 Ru ( 0.000000, 0.000000, 0.541818) 57 Ru ( 0.000000, 0.000000, -0.065633) 58 Ru ( 0.000000, 0.000000, 0.015431) 59 Ru ( 0.000000, 0.000000, 0.109521) 60 Ru ( 0.000000, 0.000000, -0.012976) 61 Ru ( 0.000000, 0.000000, -0.008081) 62 Ru ( 0.000000, 0.000000, -0.069274) 63 Ru ( 0.000000, 0.000000, 0.542778) 64 Ru ( 0.000000, 0.000000, -0.072215) 65 Ru ( 0.000000, 0.000000, 0.015661) 66 Ru ( 0.000000, 0.000000, -0.043910) 67 Ru ( 0.000000, 0.000000, -0.015880) 68 O ( 0.000000, 0.000000, -0.026697) 69 O ( 0.000000, 0.000000, -0.026770) 70 O ( 0.000000, 0.000000, -0.016714) 71 Ni ( 0.000000, 0.000000, 0.449678) 72 Ni ( 0.000000, 0.000000, 0.434116) 73 Ni ( 0.000000, 0.000000, 0.690206) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +382.979313 Potential: -538.790175 External: +0.000000 XC: -386.198967 Entropy (-ST): -1.643233 Local: +24.409027 -------------------------- Free energy: -519.244034 Extrapolated: -518.422418 Dipole-layer corrected work functions: 5.651643, 6.864961 eV Spin contamination: 2.560338 electrons Fermi level: -6.25830 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.44212 0.28758 -6.28298 0.18713 0 341 -6.33933 0.23072 -6.20479 0.12311 0 342 -6.32656 0.22144 -6.18731 0.10987 0 343 -6.24350 0.15435 -6.15638 0.08839 1 340 -6.41201 0.27435 -6.25296 0.16222 1 341 -6.38130 0.25794 -6.21122 0.12814 1 342 -6.31179 0.21021 -6.16052 0.09111 1 343 -6.28317 0.18728 -6.13881 0.07746 No gap Forces in eV/Ang: 0 O -0.00014 0.01678 -0.37264 1 O 0.00011 -0.00495 0.40760 2 O -0.47667 -0.00014 -0.67441 3 O 0.47671 -0.00012 -0.67431 4 O -0.00058 -0.04814 0.05229 5 O -0.00114 0.09481 0.40847 6 O -0.00957 -0.00026 -0.06968 7 O 0.00926 -0.00067 -0.07126 8 O 0.00032 -0.02966 0.01568 9 O -0.00311 -0.02046 0.05963 10 O 0.01655 0.00093 -0.00254 11 O -0.01803 0.00041 -0.00152 12 O -0.02051 0.06135 0.07493 13 O -0.02891 0.00333 -0.00243 14 O -0.00018 -0.01840 -0.37237 15 O 0.00042 0.00729 0.40692 16 O -0.47438 -0.00232 -0.67118 17 O 0.47443 -0.00232 -0.67114 18 O 0.00047 0.05420 0.04468 19 O -0.00131 -0.10940 0.40541 20 O -0.04675 0.00337 -0.05665 21 O 0.04633 0.00333 -0.05834 22 O 0.00265 0.02884 0.02213 23 O 0.00005 0.01155 0.06379 24 O -0.02611 0.00759 0.02887 25 O 0.02568 0.00732 0.03302 26 O -0.01841 -0.05838 0.07206 27 O 0.00178 0.15177 0.28137 28 O 0.00576 0.14911 0.30456 29 O 0.00003 -0.00057 -0.35007 30 O 0.00046 -0.00056 0.46482 31 O -0.47452 0.00240 -0.67134 32 O 0.47452 0.00236 -0.67131 33 O -0.00016 0.00106 -0.00851 34 O -0.00259 -0.00164 0.47233 35 O -0.04474 -0.00598 -0.05923 36 O 0.04457 -0.00556 -0.06026 37 O 0.00096 0.00157 0.06771 38 O 0.00153 0.00022 -0.00671 39 O -0.02488 -0.00705 0.02471 40 O 0.02576 -0.00677 0.02870 41 O 0.00394 0.00444 0.01994 42 O 0.00190 -0.14291 0.26545 43 O -0.00493 -0.14537 0.28566 44 O 0.00007 0.00303 1.50418 45 O 0.00006 -0.00282 1.50399 46 O 0.00009 0.00050 1.52036 47 Ru -0.00001 0.00402 1.66529 48 Ru -0.00026 0.00041 -2.44601 49 Ru -0.00053 -0.02241 0.38074 50 Ru 0.00069 0.00010 -0.30778 51 Ru -0.00067 0.01957 -0.01505 52 Ru -0.00126 0.00371 -0.08158 53 Ru 0.00093 0.26792 0.15779 54 Ru -0.00044 0.00251 0.05690 55 Ru -0.00001 -0.00403 1.66486 56 Ru -0.00041 -0.00328 -2.45076 57 Ru -0.00124 0.01296 0.38680 58 Ru 0.00079 0.04046 -0.33787 59 Ru -0.00073 -0.01893 -0.01213 60 Ru -0.00092 -0.19510 -0.25887 61 Ru 0.00073 -0.24505 0.16477 62 Ru 0.00000 -0.00003 1.65137 63 Ru -0.00015 0.00242 -2.45232 64 Ru -0.00148 0.00120 0.48841 65 Ru 0.00045 -0.03714 -0.33613 66 Ru -0.00110 -0.00041 -0.02189 67 Ru -0.00097 0.19592 -0.25879 68 O 0.02451 -0.19896 0.19567 69 O -0.00924 0.18422 0.19268 70 O 0.01406 0.00186 -0.00842 71 Ni 0.00309 0.02862 0.04352 72 Ni 0.00358 -0.02086 0.04466 73 Ni 0.01150 0.01555 -1.92441 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197269 -0.005923 20.162685 ( 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 -0.001726 0.011667 23.360159 ( 0.0000, 0.0000, 0.0000) 9 O 3.196257 0.007157 22.712122 ( 0.0000, 0.0000, 0.0000) 10 O 1.243897 1.551026 21.416800 ( 0.0000, 0.0000, 0.0000) 11 O 5.150053 1.551199 21.416795 ( 0.0000, 0.0000, 0.0000) 12 O -0.008114 0.076383 25.813620 ( 0.0000, 0.0000, 0.0000) 13 O 4.412394 1.553741 24.656028 ( 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 3.196885 3.111914 20.163522 ( 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 -0.001466 3.089523 23.358538 ( 0.0000, 0.0000, 0.0000) 23 O 3.194673 3.097708 22.707770 ( 0.0000, 0.0000, 0.0000) 24 O 1.241964 4.650139 21.409545 ( 0.0000, 0.0000, 0.0000) 25 O 5.150537 4.649348 21.409016 ( 0.0000, 0.0000, 0.0000) 26 O -0.008614 3.031209 25.812019 ( 0.0000, 0.0000, 0.0000) 27 O 4.396695 4.691635 24.612276 ( 0.0000, 0.0000, 0.0000) 28 O 1.990427 4.691433 24.610560 ( 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 3.196807 6.216724 20.181193 ( 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 -0.003443 6.214786 23.303766 ( 0.0000, 0.0000, 0.0000) 38 O 3.196134 6.216590 22.575318 ( 0.0000, 0.0000, 0.0000) 39 O 1.242097 7.782171 21.410723 ( 0.0000, 0.0000, 0.0000) 40 O 5.150902 7.782803 21.410090 ( 0.0000, 0.0000, 0.0000) 41 O -0.003381 6.214696 25.713299 ( 0.0000, 0.0000, 0.0000) 42 O 4.397176 7.737633 24.617575 ( 0.0000, 0.0000, 0.0000) 43 O 1.991551 7.738783 24.616496 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000904 -0.004534 21.439759 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196858 1.551883 21.460434 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194668 -0.104364 24.874143 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003476 1.552558 24.744170 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000982 3.109386 21.438644 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196218 4.647106 21.465227 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193630 3.207449 24.872528 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001374 6.215830 21.448554 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196613 7.785858 21.466290 ( 0.0000, 0.0000, 0.0000) 68 O 3.190622 3.137657 26.549614 ( 0.0000, 0.0000, 0.0000) 69 O 3.198475 -0.025248 26.550927 ( 0.0000, 0.0000, 0.0000) 70 O 1.975851 1.552222 24.658567 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003555 7.743690 24.580955 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003715 4.685084 24.579393 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193830 6.214218 24.736870 ( 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 07:13:48 -2.31 +inf -518.593339 3 1 +2.3902 iter: 2 07:14:52 -2.59 -2.73 -524.793175 3 1 +1.8401 iter: 3 07:15:57 -2.74 -1.67 -518.489833 3 1 +2.1635 iter: 4 07:17:01 -3.41 -2.89 -518.514251 3 1 +2.2873 iter: 5 07:18:05 -3.85 -3.22 -518.517673 3 1 +2.2749 iter: 6 07:19:10 -4.23 -3.11 -518.511044 3 1 +2.3658 iter: 7 07:20:14 -4.50 -3.49 -518.515505 3 1 +2.3993 iter: 8 07:21:18 -4.91 -3.24 -518.510561 2 1 +2.4273 iter: 9 07:22:22 -5.13 -3.52 -518.508956 2 1 +2.4400 iter: 10 07:23:27 -5.51 -3.58 -518.508852 2 1 +2.4424 iter: 11 07:24:31 -5.67 -3.54 -518.509830 2 1 +2.4500 iter: 12 07:25:35 -5.44 -3.32 -518.508697 3 1 +2.4353 iter: 13 07:26:40 -5.36 -3.65 -518.509029 3 1 +2.4468 iter: 14 07:27:45 -5.29 -3.76 -518.515769 3 1 +2.4497 iter: 15 07:28:49 -5.48 -3.31 -518.510026 3 1 +2.4477 iter: 16 07:29:53 -5.96 -3.54 -518.512055 2 1 +2.4503 iter: 17 07:30:58 -5.62 -3.37 -518.507017 3 1 +2.4486 iter: 18 07:32:02 -5.23 -3.77 -518.511190 3 1 +2.4234 iter: 19 07:33:07 -5.60 -3.45 -518.509699 3 1 +2.4347 iter: 20 07:34:11 -5.98 -3.90 -518.510121 2 1 +2.4330 iter: 21 07:35:16 -6.15 -3.90 -518.509770 2 1 +2.4333 iter: 22 07:36:20 -6.38 -4.25 -518.509947 2 1 +2.4338 iter: 23 07:37:25 -6.64 -4.45 -518.509996 2 1 +2.4338 iter: 24 07:38:29 -7.01 -4.50 -518.510212 2 1 +2.4316 iter: 25 07:39:33 -7.36 -4.41 -518.510326 2 1 +2.4306 iter: 26 07:40:37 -7.64 -4.37 -518.510416 2 1 +2.4311 Converged after 26 iterations. Dipole moment: (-57.011733, -46.554505, -0.401959) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.423077) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003890) 1 O ( 0.000000, 0.000000, 0.025352) 2 O ( 0.000000, 0.000000, -0.008109) 3 O ( 0.000000, 0.000000, -0.008108) 4 O ( 0.000000, 0.000000, -0.009882) 5 O ( 0.000000, 0.000000, -0.007632) 6 O ( 0.000000, 0.000000, -0.000027) 7 O ( 0.000000, 0.000000, -0.000031) 8 O ( 0.000000, 0.000000, 0.026234) 9 O ( 0.000000, 0.000000, 0.009800) 10 O ( 0.000000, 0.000000, 0.004229) 11 O ( 0.000000, 0.000000, 0.004164) 12 O ( 0.000000, 0.000000, -0.179693) 13 O ( 0.000000, 0.000000, -0.017169) 14 O ( 0.000000, 0.000000, 0.003889) 15 O ( 0.000000, 0.000000, 0.025317) 16 O ( 0.000000, 0.000000, -0.006460) 17 O ( 0.000000, 0.000000, -0.006459) 18 O ( 0.000000, 0.000000, -0.009400) 19 O ( 0.000000, 0.000000, -0.007658) 20 O ( 0.000000, 0.000000, -0.000429) 21 O ( 0.000000, 0.000000, -0.000437) 22 O ( 0.000000, 0.000000, 0.025979) 23 O ( 0.000000, 0.000000, 0.009660) 24 O ( 0.000000, 0.000000, 0.001573) 25 O ( 0.000000, 0.000000, 0.001625) 26 O ( 0.000000, 0.000000, -0.178853) 27 O ( 0.000000, 0.000000, 0.019921) 28 O ( 0.000000, 0.000000, 0.019844) 29 O ( 0.000000, 0.000000, 0.003331) 30 O ( 0.000000, 0.000000, 0.024528) 31 O ( 0.000000, 0.000000, -0.006480) 32 O ( 0.000000, 0.000000, -0.006480) 33 O ( 0.000000, 0.000000, -0.008564) 34 O ( 0.000000, 0.000000, 0.001080) 35 O ( 0.000000, 0.000000, -0.000432) 36 O ( 0.000000, 0.000000, -0.000437) 37 O ( 0.000000, 0.000000, 0.038417) 38 O ( 0.000000, 0.000000, 0.044024) 39 O ( 0.000000, 0.000000, 0.001609) 40 O ( 0.000000, 0.000000, 0.001663) 41 O ( 0.000000, 0.000000, 0.163629) 42 O ( 0.000000, 0.000000, 0.020519) 43 O ( 0.000000, 0.000000, 0.020429) 44 O ( 0.000000, 0.000000, 0.136459) 45 O ( 0.000000, 0.000000, 0.136291) 46 O ( 0.000000, 0.000000, 0.133176) 47 Ru ( 0.000000, 0.000000, -0.117457) 48 Ru ( 0.000000, 0.000000, 0.564856) 49 Ru ( 0.000000, 0.000000, -0.066933) 50 Ru ( 0.000000, 0.000000, -0.004146) 51 Ru ( 0.000000, 0.000000, 0.107611) 52 Ru ( 0.000000, 0.000000, -0.053924) 53 Ru ( 0.000000, 0.000000, -0.007680) 54 Ru ( 0.000000, 0.000000, -0.915851) 55 Ru ( 0.000000, 0.000000, -0.116722) 56 Ru ( 0.000000, 0.000000, 0.548173) 57 Ru ( 0.000000, 0.000000, -0.067151) 58 Ru ( 0.000000, 0.000000, 0.015983) 59 Ru ( 0.000000, 0.000000, 0.106533) 60 Ru ( 0.000000, 0.000000, -0.018464) 61 Ru ( 0.000000, 0.000000, -0.008367) 62 Ru ( 0.000000, 0.000000, -0.073832) 63 Ru ( 0.000000, 0.000000, 0.549093) 64 Ru ( 0.000000, 0.000000, -0.072816) 65 Ru ( 0.000000, 0.000000, 0.016206) 66 Ru ( 0.000000, 0.000000, -0.046971) 67 Ru ( 0.000000, 0.000000, -0.021223) 68 O ( 0.000000, 0.000000, -0.027833) 69 O ( 0.000000, 0.000000, -0.027894) 70 O ( 0.000000, 0.000000, -0.017238) 71 Ni ( 0.000000, 0.000000, 0.473836) 72 Ni ( 0.000000, 0.000000, 0.458900) 73 Ni ( 0.000000, 0.000000, 0.670698) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.244415 Potential: -539.874237 External: +0.000000 XC: -386.473796 Entropy (-ST): -1.630354 Local: +24.408379 -------------------------- Free energy: -519.325593 Extrapolated: -518.510416 Dipole-layer corrected work functions: 5.650562, 6.870071 eV Spin contamination: 2.604335 electrons Fermi level: -6.26032 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.44449 0.28772 -6.28502 0.18715 0 341 -6.34216 0.23130 -6.20723 0.12344 0 342 -6.32804 0.22104 -6.18917 0.10976 0 343 -6.24854 0.15686 -6.15736 0.08772 1 340 -6.41466 0.27466 -6.25616 0.16321 1 341 -6.38765 0.26043 -6.21183 0.12704 1 342 -6.31099 0.20802 -6.16236 0.09099 1 343 -6.28494 0.18708 -6.14040 0.07721 No gap Forces in eV/Ang: 0 O -0.00015 0.01693 -0.36958 1 O 0.00012 -0.00436 0.40957 2 O -0.47667 -0.00014 -0.67190 3 O 0.47670 -0.00012 -0.67180 4 O -0.00053 -0.02799 0.05549 5 O -0.00119 0.09590 0.41211 6 O -0.01093 -0.00036 -0.06321 7 O 0.01063 -0.00074 -0.06480 8 O 0.00015 -0.03332 0.01552 9 O -0.00340 -0.03200 0.08675 10 O 0.01990 0.00093 -0.00191 11 O -0.02185 0.00036 -0.00090 12 O -0.02222 0.06492 0.07736 13 O -0.04041 0.00272 0.00207 14 O -0.00018 -0.01851 -0.36935 15 O 0.00041 0.00662 0.40890 16 O -0.47450 -0.00224 -0.66874 17 O 0.47455 -0.00224 -0.66869 18 O 0.00048 0.03049 0.04948 19 O -0.00140 -0.11028 0.40927 20 O -0.04677 0.00515 -0.05628 21 O 0.04636 0.00508 -0.05800 22 O 0.00215 0.03482 0.02165 23 O -0.00021 0.02457 0.09063 24 O -0.01843 0.00883 0.03450 25 O 0.01850 0.00907 0.03934 26 O -0.01985 -0.06326 0.07389 27 O 0.01520 0.17253 0.20781 28 O -0.02351 0.17057 0.22088 29 O 0.00003 -0.00061 -0.34726 30 O 0.00047 -0.00050 0.46185 31 O -0.47463 0.00231 -0.66888 32 O 0.47464 0.00227 -0.66885 33 O 0.00009 0.00097 -0.03083 34 O -0.00273 -0.00177 0.47266 35 O -0.04489 -0.00756 -0.05865 36 O 0.04472 -0.00714 -0.05977 37 O 0.00057 0.00281 0.07102 38 O -0.00667 -0.00261 0.14454 39 O -0.01696 -0.00850 0.02969 40 O 0.01822 -0.00862 0.03420 41 O 0.00325 0.00468 0.00616 42 O 0.01388 -0.17149 0.21853 43 O -0.02849 -0.16771 0.23106 44 O 0.00007 0.00356 1.50330 45 O 0.00006 -0.00337 1.50316 46 O 0.00009 0.00050 1.52035 47 Ru -0.00002 0.00375 1.66627 48 Ru -0.00026 0.00042 -2.44210 49 Ru -0.00055 -0.02701 0.37725 50 Ru 0.00070 0.00011 -0.30644 51 Ru -0.00051 0.02069 -0.00261 52 Ru -0.00105 0.00315 -0.06509 53 Ru -0.00223 0.45115 0.13716 54 Ru -0.00104 0.00281 0.05663 55 Ru -0.00001 -0.00374 1.66588 56 Ru -0.00040 -0.00265 -2.44492 57 Ru -0.00120 0.01788 0.38228 58 Ru 0.00084 0.04245 -0.33381 59 Ru -0.00064 -0.01991 0.00084 60 Ru -0.00102 -0.15965 -0.32440 61 Ru -0.00103 -0.43213 0.14067 62 Ru -0.00000 -0.00005 1.65233 63 Ru -0.00017 0.00179 -2.44635 64 Ru -0.00151 0.00104 0.49885 65 Ru 0.00050 -0.03915 -0.33211 66 Ru -0.00071 -0.00030 -0.01157 67 Ru -0.00113 0.16018 -0.32468 68 O 0.02788 -0.19990 0.22468 69 O -0.00843 0.18993 0.22192 70 O 0.02502 0.00178 -0.00346 71 Ni 0.00274 -0.01084 0.03346 72 Ni 0.00337 0.01929 0.03449 73 Ni 0.00528 0.01164 -1.68202 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197254 -0.007102 20.162924 ( 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 -0.001725 0.010989 23.360517 ( 0.0000, 0.0000, 0.0000) 9 O 3.196204 0.007000 22.711914 ( 0.0000, 0.0000, 0.0000) 10 O 1.244149 1.551049 21.416756 ( 0.0000, 0.0000, 0.0000) 11 O 5.149775 1.551208 21.416772 ( 0.0000, 0.0000, 0.0000) 12 O -0.008537 0.077573 25.814825 ( 0.0000, 0.0000, 0.0000) 13 O 4.412729 1.553788 24.655528 ( 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 3.196888 3.113141 20.163615 ( 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 -0.001413 3.090157 23.359032 ( 0.0000, 0.0000, 0.0000) 23 O 3.194682 3.097800 22.707655 ( 0.0000, 0.0000, 0.0000) 24 O 1.241368 4.650166 21.409921 ( 0.0000, 0.0000, 0.0000) 25 O 5.151120 4.649380 21.409470 ( 0.0000, 0.0000, 0.0000) 26 O -0.008995 3.030094 25.813179 ( 0.0000, 0.0000, 0.0000) 27 O 4.395466 4.692844 24.618973 ( 0.0000, 0.0000, 0.0000) 28 O 1.991506 4.692746 24.617499 ( 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 3.196791 6.216745 20.180992 ( 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 -0.003406 6.214810 23.304893 ( 0.0000, 0.0000, 0.0000) 38 O 3.196020 6.216581 22.570488 ( 0.0000, 0.0000, 0.0000) 39 O 1.241521 7.782146 21.411013 ( 0.0000, 0.0000, 0.0000) 40 O 5.151481 7.782778 21.410456 ( 0.0000, 0.0000, 0.0000) 41 O -0.003299 6.214784 25.713824 ( 0.0000, 0.0000, 0.0000) 42 O 4.395943 7.736490 24.624371 ( 0.0000, 0.0000, 0.0000) 43 O 1.992557 7.737595 24.623556 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000916 -0.004390 21.439891 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196833 1.551950 21.460218 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194694 -0.107082 24.878204 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003489 1.552581 24.745173 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000997 3.109248 21.438823 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196205 4.644814 21.464213 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193660 3.210453 24.876653 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001393 6.215833 21.448837 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196598 7.788149 21.465255 ( 0.0000, 0.0000, 0.0000) 68 O 3.191000 3.133442 26.552591 ( 0.0000, 0.0000, 0.0000) 69 O 3.198313 -0.021118 26.553833 ( 0.0000, 0.0000, 0.0000) 70 O 1.975273 1.552258 24.658023 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003516 7.744783 24.581933 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003663 4.684122 24.580391 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193954 6.214446 24.696871 ( 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 07:42:57 -2.32 +inf -518.778297 3 1 +2.4739 iter: 2 07:44:02 -2.20 -2.44 -537.762910 3 1 +1.6767 iter: 3 07:45:06 -2.37 -1.49 -518.886526 4 1 +1.7279 iter: 4 07:46:10 -2.97 -2.29 -518.542886 3 1 +2.1675 iter: 5 07:47:15 -3.34 -2.95 -518.571580 3 1 +2.2967 iter: 6 07:48:19 -3.66 -3.22 -518.586477 3 1 +2.4138 iter: 7 07:49:23 -4.07 -3.33 -518.592241 3 1 +2.4369 iter: 8 07:50:28 -4.05 -3.27 -518.652727 3 1 +2.4368 iter: 9 07:51:33 -4.10 -2.65 -518.590817 3 1 +2.4033 iter: 10 07:52:37 -5.00 -3.49 -518.591303 3 1 +2.3914 iter: 11 07:53:42 -5.26 -3.28 -518.589756 3 1 +2.3958 iter: 12 07:54:46 -5.55 -3.41 -518.588030 2 1 +2.3998 iter: 13 07:55:50 -5.32 -3.51 -518.589718 3 1 +2.4381 iter: 14 07:56:55 -5.21 -3.54 -518.587184 3 1 +2.4392 iter: 15 07:57:59 -5.36 -3.70 -518.588675 2 1 +2.4442 iter: 16 07:59:04 -5.53 -3.47 -518.586513 2 1 +2.4581 iter: 17 08:00:08 -5.78 -3.69 -518.586287 2 1 +2.4763 iter: 18 08:01:12 -5.93 -3.67 -518.586211 2 1 +2.4897 iter: 19 08:02:16 -6.01 -3.64 -518.585552 2 1 +2.4948 iter: 20 08:03:20 -6.14 -3.60 -518.585504 2 1 +2.5042 iter: 21 08:04:25 -6.28 -3.55 -518.585593 2 1 +2.5114 iter: 22 08:05:29 -6.09 -3.60 -518.585490 2 1 +2.5152 iter: 23 08:06:34 -5.43 -3.34 -518.584917 3 1 +2.4857 iter: 24 08:07:38 -5.42 -3.59 -518.587498 3 1 +2.4789 iter: 25 08:08:42 -5.52 -3.59 -518.587128 3 1 +2.4554 iter: 26 08:09:46 -5.47 -3.64 -518.587418 2 1 +2.4536 iter: 27 08:10:51 -5.83 -3.88 -518.587858 2 1 +2.4542 iter: 28 08:11:55 -6.28 -4.10 -518.587288 2 1 +2.4559 iter: 29 08:13:00 -6.53 -4.12 -518.588041 2 1 +2.4585 iter: 30 08:14:04 -6.30 -4.11 -518.587670 2 1 +2.4472 iter: 31 08:15:08 -6.44 -4.17 -518.587950 2 1 +2.4515 iter: 32 08:16:13 -6.57 -4.11 -518.587986 2 1 +2.4450 iter: 33 08:17:17 -6.92 -4.23 -518.587740 2 1 +2.4448 iter: 34 08:18:22 -7.61 -4.31 -518.587741 2 1 +2.4453 Converged after 34 iterations. Dipole moment: (-56.972920, -46.639332, -0.403204) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.441341) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003835) 1 O ( 0.000000, 0.000000, 0.025398) 2 O ( 0.000000, 0.000000, -0.008423) 3 O ( 0.000000, 0.000000, -0.008422) 4 O ( 0.000000, 0.000000, -0.010027) 5 O ( 0.000000, 0.000000, -0.007696) 6 O ( 0.000000, 0.000000, -0.000087) 7 O ( 0.000000, 0.000000, -0.000091) 8 O ( 0.000000, 0.000000, 0.026990) 9 O ( 0.000000, 0.000000, 0.009887) 10 O ( 0.000000, 0.000000, 0.004280) 11 O ( 0.000000, 0.000000, 0.004209) 12 O ( 0.000000, 0.000000, -0.179988) 13 O ( 0.000000, 0.000000, -0.017173) 14 O ( 0.000000, 0.000000, 0.003836) 15 O ( 0.000000, 0.000000, 0.025363) 16 O ( 0.000000, 0.000000, -0.006707) 17 O ( 0.000000, 0.000000, -0.006706) 18 O ( 0.000000, 0.000000, -0.009560) 19 O ( 0.000000, 0.000000, -0.007723) 20 O ( 0.000000, 0.000000, -0.000452) 21 O ( 0.000000, 0.000000, -0.000461) 22 O ( 0.000000, 0.000000, 0.026734) 23 O ( 0.000000, 0.000000, 0.009787) 24 O ( 0.000000, 0.000000, 0.001472) 25 O ( 0.000000, 0.000000, 0.001526) 26 O ( 0.000000, 0.000000, -0.179265) 27 O ( 0.000000, 0.000000, 0.020638) 28 O ( 0.000000, 0.000000, 0.020585) 29 O ( 0.000000, 0.000000, 0.003313) 30 O ( 0.000000, 0.000000, 0.024561) 31 O ( 0.000000, 0.000000, -0.006729) 32 O ( 0.000000, 0.000000, -0.006729) 33 O ( 0.000000, 0.000000, -0.008644) 34 O ( 0.000000, 0.000000, 0.001105) 35 O ( 0.000000, 0.000000, -0.000455) 36 O ( 0.000000, 0.000000, -0.000462) 37 O ( 0.000000, 0.000000, 0.039114) 38 O ( 0.000000, 0.000000, 0.042451) 39 O ( 0.000000, 0.000000, 0.001510) 40 O ( 0.000000, 0.000000, 0.001567) 41 O ( 0.000000, 0.000000, 0.164867) 42 O ( 0.000000, 0.000000, 0.021230) 43 O ( 0.000000, 0.000000, 0.021156) 44 O ( 0.000000, 0.000000, 0.138358) 45 O ( 0.000000, 0.000000, 0.138197) 46 O ( 0.000000, 0.000000, 0.135082) 47 Ru ( 0.000000, 0.000000, -0.121918) 48 Ru ( 0.000000, 0.000000, 0.570305) 49 Ru ( 0.000000, 0.000000, -0.068021) 50 Ru ( 0.000000, 0.000000, -0.003377) 51 Ru ( 0.000000, 0.000000, 0.105471) 52 Ru ( 0.000000, 0.000000, -0.044971) 53 Ru ( 0.000000, 0.000000, -0.007326) 54 Ru ( 0.000000, 0.000000, -0.922968) 55 Ru ( 0.000000, 0.000000, -0.121125) 56 Ru ( 0.000000, 0.000000, 0.552481) 57 Ru ( 0.000000, 0.000000, -0.068230) 58 Ru ( 0.000000, 0.000000, 0.016133) 59 Ru ( 0.000000, 0.000000, 0.104411) 60 Ru ( 0.000000, 0.000000, -0.024113) 61 Ru ( 0.000000, 0.000000, -0.007980) 62 Ru ( 0.000000, 0.000000, -0.075992) 63 Ru ( 0.000000, 0.000000, 0.553332) 64 Ru ( 0.000000, 0.000000, -0.072967) 65 Ru ( 0.000000, 0.000000, 0.016347) 66 Ru ( 0.000000, 0.000000, -0.049232) 67 Ru ( 0.000000, 0.000000, -0.026759) 68 O ( 0.000000, 0.000000, -0.028687) 69 O ( 0.000000, 0.000000, -0.028766) 70 O ( 0.000000, 0.000000, -0.017280) 71 Ni ( 0.000000, 0.000000, 0.495044) 72 Ni ( 0.000000, 0.000000, 0.480856) 73 Ni ( 0.000000, 0.000000, 0.660560) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +385.010205 Potential: -540.534070 External: +0.000000 XC: -386.665198 Entropy (-ST): -1.621016 Local: +24.411830 -------------------------- Free energy: -519.398249 Extrapolated: -518.587741 Dipole-layer corrected work functions: 5.650627, 6.873913 eV Spin contamination: 2.636889 electrons Fermi level: -6.26227 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.44725 0.28803 -6.28740 0.18750 0 341 -6.34558 0.23233 -6.20878 0.12312 0 342 -6.32968 0.22081 -6.19035 0.10919 0 343 -6.25392 0.15971 -6.15864 0.08729 1 340 -6.41605 0.27438 -6.25794 0.16306 1 341 -6.39334 0.26254 -6.21283 0.12629 1 342 -6.31110 0.20657 -6.16432 0.09100 1 343 -6.28586 0.18624 -6.14143 0.07666 No gap Forces in eV/Ang: 0 O -0.00017 0.01685 -0.37097 1 O 0.00014 -0.00387 0.41087 2 O -0.47588 -0.00014 -0.67099 3 O 0.47592 -0.00012 -0.67088 4 O -0.00046 -0.01522 0.05753 5 O -0.00124 0.09730 0.41409 6 O -0.01178 -0.00046 -0.05766 7 O 0.01148 -0.00083 -0.05928 8 O -0.00025 -0.03266 0.00828 9 O -0.00353 -0.04345 0.09593 10 O 0.02063 0.00085 -0.00275 11 O -0.02307 0.00023 -0.00180 12 O -0.02267 0.06424 0.08894 13 O -0.05300 0.00184 0.00859 14 O -0.00020 -0.01839 -0.37076 15 O 0.00040 0.00605 0.41019 16 O -0.47391 -0.00221 -0.66806 17 O 0.47396 -0.00221 -0.66801 18 O 0.00049 0.01455 0.05287 19 O -0.00149 -0.11148 0.41147 20 O -0.04647 0.00618 -0.05614 21 O 0.04606 0.00610 -0.05790 22 O 0.00142 0.03594 0.01410 23 O -0.00053 0.03708 0.09909 24 O -0.01150 0.00983 0.03228 25 O 0.01198 0.01082 0.03808 26 O -0.02016 -0.06312 0.08470 27 O 0.01680 0.17339 0.16833 28 O -0.03981 0.16934 0.16926 29 O 0.00002 -0.00064 -0.34933 30 O 0.00047 -0.00046 0.45726 31 O -0.47402 0.00229 -0.66818 32 O 0.47404 0.00225 -0.66816 33 O 0.00011 0.00077 -0.04895 34 O -0.00285 -0.00190 0.47247 35 O -0.04469 -0.00845 -0.05837 36 O 0.04452 -0.00802 -0.05957 37 O -0.00015 0.00438 0.05286 38 O -0.00983 -0.00321 0.23901 39 O -0.00990 -0.00967 0.02718 40 O 0.01121 -0.01045 0.03232 41 O 0.00265 0.00435 0.00693 42 O 0.01841 -0.15536 0.16549 43 O -0.03323 -0.15731 0.17773 44 O 0.00008 0.00413 1.51480 45 O 0.00006 -0.00395 1.51467 46 O 0.00009 0.00052 1.53248 47 Ru -0.00002 0.00359 1.66247 48 Ru -0.00027 0.00040 -2.44277 49 Ru -0.00059 -0.03065 0.37023 50 Ru 0.00070 0.00013 -0.30741 51 Ru -0.00041 0.02080 0.00063 52 Ru -0.00079 0.00231 -0.06037 53 Ru -0.00516 0.54187 0.11658 54 Ru -0.00178 0.00305 0.02909 55 Ru -0.00001 -0.00358 1.66211 56 Ru -0.00039 -0.00216 -2.44385 57 Ru -0.00118 0.02174 0.37440 58 Ru 0.00089 0.04390 -0.33229 59 Ru -0.00054 -0.02008 0.00439 60 Ru -0.00114 -0.14109 -0.36947 61 Ru -0.00315 -0.52610 0.11906 62 Ru -0.00001 -0.00005 1.64835 63 Ru -0.00018 0.00132 -2.44517 64 Ru -0.00151 0.00094 0.50117 65 Ru 0.00055 -0.04062 -0.33066 66 Ru -0.00038 -0.00016 -0.01175 67 Ru -0.00130 0.14071 -0.36953 68 O 0.02969 -0.20085 0.23951 69 O -0.00835 0.20468 0.23669 70 O 0.03671 0.00120 0.00369 71 Ni 0.00172 -0.04296 0.02721 72 Ni 0.00231 0.05151 0.02786 73 Ni -0.00188 0.00480 -1.52190 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197238 -0.008163 20.163213 ( 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 -0.001731 0.010280 23.360790 ( 0.0000, 0.0000, 0.0000) 9 O 3.196147 0.006660 22.711831 ( 0.0000, 0.0000, 0.0000) 10 O 1.244425 1.551071 21.416696 ( 0.0000, 0.0000, 0.0000) 11 O 5.149462 1.551215 21.416734 ( 0.0000, 0.0000, 0.0000) 12 O -0.008991 0.078825 25.816277 ( 0.0000, 0.0000, 0.0000) 13 O 4.412891 1.553824 24.655099 ( 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 3.114205 20.163769 ( 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 -0.001368 3.090846 23.359442 ( 0.0000, 0.0000, 0.0000) 23 O 3.194686 3.098086 22.707659 ( 0.0000, 0.0000, 0.0000) 24 O 1.240841 4.650211 21.410287 ( 0.0000, 0.0000, 0.0000) 25 O 5.151640 4.649441 21.409932 ( 0.0000, 0.0000, 0.0000) 26 O -0.009404 3.028914 25.814570 ( 0.0000, 0.0000, 0.0000) 27 O 4.394181 4.694142 24.625481 ( 0.0000, 0.0000, 0.0000) 28 O 1.992409 4.694122 24.624074 ( 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 3.196775 6.216765 20.180510 ( 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 -0.003378 6.214859 23.305817 ( 0.0000, 0.0000, 0.0000) 38 O 3.195852 6.216562 22.566796 ( 0.0000, 0.0000, 0.0000) 39 O 1.241015 7.782103 21.411284 ( 0.0000, 0.0000, 0.0000) 40 O 5.151990 7.782725 21.410815 ( 0.0000, 0.0000, 0.0000) 41 O -0.003221 6.214872 25.714393 ( 0.0000, 0.0000, 0.0000) 42 O 4.394697 7.735519 24.630778 ( 0.0000, 0.0000, 0.0000) 43 O 1.993560 7.736488 24.630238 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000927 -0.004234 21.440078 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196810 1.552008 21.460055 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194678 -0.108598 24.882191 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003514 1.552609 24.745822 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001010 3.109099 21.439064 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196190 4.642655 21.462455 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193660 3.212222 24.880690 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001408 6.215838 21.449128 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196580 7.790292 21.463478 ( 0.0000, 0.0000, 0.0000) 68 O 3.191428 3.128957 26.555980 ( 0.0000, 0.0000, 0.0000) 69 O 3.198143 -0.016514 26.557143 ( 0.0000, 0.0000, 0.0000) 70 O 1.974840 1.552287 24.657556 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003491 7.745464 24.582876 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003624 4.683581 24.581349 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193974 6.214581 24.656871 ( 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 08:20:40 -2.33 +inf -518.831569 3 1 +2.6286 iter: 2 08:21:45 -2.34 -2.57 -531.584686 4 1 +2.0936 iter: 3 08:22:49 -2.41 -1.52 -518.895467 4 1 +1.9785 iter: 4 08:23:54 -3.05 -2.35 -518.666329 3 1 +2.2953 iter: 5 08:24:59 -3.60 -2.84 -518.668171 3 1 +2.2723 iter: 6 08:26:03 -3.97 -3.09 -518.662343 3 1 +2.3416 iter: 7 08:27:07 -4.18 -3.37 -518.658468 3 1 +2.4093 iter: 8 08:28:12 -4.69 -3.37 -518.653432 3 1 +2.4275 iter: 9 08:29:16 -5.06 -3.37 -518.656251 3 1 +2.4444 iter: 10 08:30:20 -5.37 -3.51 -518.654838 2 1 +2.4558 iter: 11 08:31:25 -5.56 -3.68 -518.654755 2 1 +2.4604 iter: 12 08:32:29 -5.86 -3.64 -518.655707 2 1 +2.4684 iter: 13 08:33:34 -5.67 -3.46 -518.652742 3 1 +2.4641 iter: 14 08:34:38 -5.72 -3.63 -518.656680 3 1 +2.4875 iter: 15 08:35:42 -5.74 -3.46 -518.657746 3 1 +2.4842 iter: 16 08:36:47 -5.67 -3.30 -518.654904 2 1 +2.4866 iter: 17 08:37:51 -5.70 -3.41 -518.653021 2 1 +2.4950 iter: 18 08:38:55 -5.32 -3.53 -518.664440 3 1 +2.5472 iter: 19 08:40:00 -4.96 -3.17 -518.653733 3 1 +2.5698 iter: 20 08:41:04 -5.14 -3.46 -518.657720 3 1 +2.6152 iter: 21 08:42:08 -5.23 -3.33 -518.652190 3 1 +2.5950 iter: 22 08:43:13 -5.59 -3.48 -518.654209 2 1 +2.5923 iter: 23 08:44:17 -4.54 -3.40 -518.665789 2 1 +2.6689 iter: 24 08:45:21 -4.25 -3.16 -518.763425 2 1 +2.6664 iter: 25 08:46:26 -4.04 -2.60 -518.679742 3 1 +2.6598 iter: 26 08:47:30 -4.88 -2.79 -518.687149 2 1 +2.6805 iter: 27 08:48:34 -4.69 -2.78 -518.644696 2 1 +2.7358 iter: 28 08:49:39 -4.62 -3.28 -518.635350 2 1 +2.6874 iter: 29 08:50:43 -4.41 -3.49 -518.638406 3 1 +2.5637 iter: 30 08:51:47 -4.25 -3.72 -518.651557 3 1 +2.5043 iter: 31 08:52:52 -4.25 -3.57 -518.655265 2 1 +2.4394 iter: 32 08:53:56 -4.23 -3.65 -518.655805 3 1 +2.4263 iter: 33 08:55:00 -4.47 -3.80 -518.656736 2 1 +2.4098 iter: 34 08:56:04 -4.66 -3.66 -518.654638 3 1 +2.4310 iter: 35 08:57:09 -4.79 -4.21 -518.654357 2 1 +2.4578 iter: 36 08:58:13 -5.46 -4.12 -518.654817 2 1 +2.4766 iter: 37 08:59:17 -5.48 -4.03 -518.653944 2 1 +2.4808 iter: 38 09:00:22 -5.54 -4.20 -518.653945 2 1 +2.4761 iter: 39 09:01:26 -6.36 -4.41 -518.654072 2 1 +2.4756 iter: 40 09:02:31 -6.25 -4.18 -518.653994 2 1 +2.4711 iter: 41 09:03:35 -6.63 -4.57 -518.654238 2 1 +2.4680 iter: 42 09:04:39 -6.44 -4.58 -518.654703 2 1 +2.4739 iter: 43 09:05:43 -6.61 -4.25 -518.653985 2 1 +2.4719 iter: 44 09:06:48 -6.94 -4.29 -518.654494 2 1 +2.4719 iter: 45 09:07:52 -7.36 -4.35 -518.654466 2 1 +2.4748 iter: 46 09:08:57 -6.57 -4.49 -518.654533 2 1 +2.4706 iter: 47 09:10:01 -6.78 -4.63 -518.654733 2 1 +2.4679 iter: 48 09:11:05 -6.42 -4.63 -518.654746 2 1 +2.4706 iter: 49 09:12:10 -7.06 -4.83 -518.654848 2 1 +2.4729 iter: 50 09:13:14 -7.31 -4.65 -518.654693 2 1 +2.4757 iter: 51 09:14:18 -7.40 -4.78 -518.654688 2 1 +2.4761 Converged after 51 iterations. Dipole moment: (-56.927084, -46.832290, -0.405339) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.469264) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003809) 1 O ( 0.000000, 0.000000, 0.025717) 2 O ( 0.000000, 0.000000, -0.008855) 3 O ( 0.000000, 0.000000, -0.008855) 4 O ( 0.000000, 0.000000, -0.010187) 5 O ( 0.000000, 0.000000, -0.007773) 6 O ( 0.000000, 0.000000, -0.000175) 7 O ( 0.000000, 0.000000, -0.000180) 8 O ( 0.000000, 0.000000, 0.026890) 9 O ( 0.000000, 0.000000, 0.009744) 10 O ( 0.000000, 0.000000, 0.004336) 11 O ( 0.000000, 0.000000, 0.004252) 12 O ( 0.000000, 0.000000, -0.180409) 13 O ( 0.000000, 0.000000, -0.017184) 14 O ( 0.000000, 0.000000, 0.003814) 15 O ( 0.000000, 0.000000, 0.025682) 16 O ( 0.000000, 0.000000, -0.007087) 17 O ( 0.000000, 0.000000, -0.007086) 18 O ( 0.000000, 0.000000, -0.009740) 19 O ( 0.000000, 0.000000, -0.007798) 20 O ( 0.000000, 0.000000, -0.000482) 21 O ( 0.000000, 0.000000, -0.000492) 22 O ( 0.000000, 0.000000, 0.026624) 23 O ( 0.000000, 0.000000, 0.009685) 24 O ( 0.000000, 0.000000, 0.001331) 25 O ( 0.000000, 0.000000, 0.001387) 26 O ( 0.000000, 0.000000, -0.179888) 27 O ( 0.000000, 0.000000, 0.021992) 28 O ( 0.000000, 0.000000, 0.021979) 29 O ( 0.000000, 0.000000, 0.003281) 30 O ( 0.000000, 0.000000, 0.024878) 31 O ( 0.000000, 0.000000, -0.007110) 32 O ( 0.000000, 0.000000, -0.007110) 33 O ( 0.000000, 0.000000, -0.008839) 34 O ( 0.000000, 0.000000, 0.001119) 35 O ( 0.000000, 0.000000, -0.000487) 36 O ( 0.000000, 0.000000, -0.000493) 37 O ( 0.000000, 0.000000, 0.040331) 38 O ( 0.000000, 0.000000, 0.039992) 39 O ( 0.000000, 0.000000, 0.001370) 40 O ( 0.000000, 0.000000, 0.001427) 41 O ( 0.000000, 0.000000, 0.176722) 42 O ( 0.000000, 0.000000, 0.022558) 43 O ( 0.000000, 0.000000, 0.022513) 44 O ( 0.000000, 0.000000, 0.138573) 45 O ( 0.000000, 0.000000, 0.138420) 46 O ( 0.000000, 0.000000, 0.135284) 47 Ru ( 0.000000, 0.000000, -0.127099) 48 Ru ( 0.000000, 0.000000, 0.573565) 49 Ru ( 0.000000, 0.000000, -0.069081) 50 Ru ( 0.000000, 0.000000, -0.001400) 51 Ru ( 0.000000, 0.000000, 0.101395) 52 Ru ( 0.000000, 0.000000, -0.033919) 53 Ru ( 0.000000, 0.000000, -0.007604) 54 Ru ( 0.000000, 0.000000, -0.934811) 55 Ru ( 0.000000, 0.000000, -0.126265) 56 Ru ( 0.000000, 0.000000, 0.553758) 57 Ru ( 0.000000, 0.000000, -0.069292) 58 Ru ( 0.000000, 0.000000, 0.016912) 59 Ru ( 0.000000, 0.000000, 0.100320) 60 Ru ( 0.000000, 0.000000, -0.032234) 61 Ru ( 0.000000, 0.000000, -0.008206) 62 Ru ( 0.000000, 0.000000, -0.079343) 63 Ru ( 0.000000, 0.000000, 0.554536) 64 Ru ( 0.000000, 0.000000, -0.072777) 65 Ru ( 0.000000, 0.000000, 0.017111) 66 Ru ( 0.000000, 0.000000, -0.051973) 67 Ru ( 0.000000, 0.000000, -0.034844) 68 O ( 0.000000, 0.000000, -0.030566) 69 O ( 0.000000, 0.000000, -0.030642) 70 O ( 0.000000, 0.000000, -0.017345) 71 Ni ( 0.000000, 0.000000, 0.521886) 72 Ni ( 0.000000, 0.000000, 0.508972) 73 Ni ( 0.000000, 0.000000, 0.647259) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +385.434500 Potential: -540.895584 External: +0.000000 XC: -386.808145 Entropy (-ST): -1.614215 Local: +24.421648 -------------------------- Free energy: -519.461796 Extrapolated: -518.654688 Dipole-layer corrected work functions: 5.651034, 6.880799 eV Spin contamination: 2.680107 electrons Fermi level: -6.26592 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.45181 0.28839 -6.29020 0.18680 0 341 -6.35132 0.23381 -6.21289 0.12348 0 342 -6.33328 0.22077 -6.19366 0.10895 0 343 -6.26186 0.16328 -6.16047 0.08613 1 340 -6.41984 0.27445 -6.26226 0.16362 1 341 -6.40028 0.26436 -6.21530 0.12536 1 342 -6.31330 0.20543 -6.16860 0.09142 1 343 -6.28879 0.18565 -6.14434 0.07623 No gap Forces in eV/Ang: 0 O -0.00018 0.01706 -0.37023 1 O 0.00015 -0.00369 0.41243 2 O -0.47626 -0.00014 -0.67331 3 O 0.47630 -0.00012 -0.67320 4 O -0.00031 0.01074 0.04751 5 O -0.00127 0.09776 0.41559 6 O -0.01164 -0.00052 -0.06005 7 O 0.01133 -0.00088 -0.06166 8 O -0.00052 -0.02284 0.00631 9 O -0.00324 -0.04839 0.11412 10 O 0.01906 0.00057 -0.00248 11 O -0.02187 0.00003 -0.00169 12 O -0.01940 0.05984 0.09297 13 O -0.07063 0.00187 0.01883 14 O -0.00020 -0.01858 -0.37004 15 O 0.00040 0.00581 0.41174 16 O -0.47440 -0.00213 -0.67054 17 O 0.47444 -0.00213 -0.67050 18 O 0.00039 -0.01300 0.04480 19 O -0.00157 -0.11178 0.41332 20 O -0.04667 0.00724 -0.05922 21 O 0.04627 0.00715 -0.06097 22 O 0.00053 0.02863 0.01070 23 O -0.00080 0.04477 0.11720 24 O 0.00110 0.01078 0.02464 25 O -0.00031 0.01220 0.03067 26 O -0.01713 -0.05846 0.08693 27 O 0.03835 0.14683 0.12208 28 O -0.05628 0.14375 0.11952 29 O 0.00002 -0.00068 -0.34893 30 O 0.00047 -0.00043 0.45366 31 O -0.47449 0.00221 -0.67066 32 O 0.47451 0.00217 -0.67064 33 O -0.00015 0.00023 -0.06411 34 O -0.00293 -0.00204 0.47064 35 O -0.04502 -0.00941 -0.06138 36 O 0.04484 -0.00899 -0.06260 37 O -0.00054 0.00516 0.03750 38 O -0.00481 -0.00174 0.27776 39 O 0.00246 -0.01078 0.01977 40 O -0.00149 -0.01192 0.02488 41 O 0.00178 0.00408 0.01253 42 O 0.04002 -0.11513 0.09882 43 O -0.05096 -0.11881 0.11090 44 O 0.00008 0.00442 1.50430 45 O 0.00006 -0.00424 1.50415 46 O 0.00008 0.00051 1.52202 47 Ru -0.00002 0.00331 1.66302 48 Ru -0.00027 0.00043 -2.44753 49 Ru -0.00067 -0.03650 0.35729 50 Ru 0.00071 0.00021 -0.31225 51 Ru -0.00037 0.01675 0.00224 52 Ru -0.00067 0.00156 -0.05005 53 Ru -0.00727 0.59163 0.13446 54 Ru -0.00344 0.00311 0.04150 55 Ru -0.00001 -0.00328 1.66269 56 Ru -0.00038 -0.00122 -2.44699 57 Ru -0.00118 0.02768 0.36080 58 Ru 0.00096 0.04552 -0.33399 59 Ru -0.00045 -0.01617 0.00643 60 Ru -0.00134 -0.14277 -0.38428 61 Ru -0.00467 -0.57432 0.13604 62 Ru -0.00001 -0.00006 1.64914 63 Ru -0.00019 0.00037 -2.44816 64 Ru -0.00154 0.00091 0.49957 65 Ru 0.00062 -0.04232 -0.33239 66 Ru 0.00003 0.00003 -0.01063 67 Ru -0.00163 0.14181 -0.38471 68 O 0.02505 -0.19201 0.22860 69 O -0.00628 0.19262 0.21312 70 O 0.05562 0.00148 0.01410 71 Ni 0.00079 -0.07551 0.02747 72 Ni 0.00062 0.08488 0.02774 73 Ni -0.00612 0.00367 -1.22540 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197224 -0.008880 20.163441 ( 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 -0.001742 0.009641 23.361062 ( 0.0000, 0.0000, 0.0000) 9 O 3.196085 0.006146 22.712195 ( 0.0000, 0.0000, 0.0000) 10 O 1.244724 1.551092 21.416635 ( 0.0000, 0.0000, 0.0000) 11 O 5.149114 1.551220 21.416694 ( 0.0000, 0.0000, 0.0000) 12 O -0.009456 0.080185 25.818033 ( 0.0000, 0.0000, 0.0000) 13 O 4.412675 1.553866 24.654829 ( 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 3.196896 3.114896 20.163878 ( 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 -0.001334 3.091511 23.359846 ( 0.0000, 0.0000, 0.0000) 23 O 3.194685 3.098579 22.708117 ( 0.0000, 0.0000, 0.0000) 24 O 1.240475 4.650289 21.410596 ( 0.0000, 0.0000, 0.0000) 25 O 5.152003 4.649546 21.410357 ( 0.0000, 0.0000, 0.0000) 26 O -0.009819 3.027636 25.816224 ( 0.0000, 0.0000, 0.0000) 27 O 4.393190 4.695333 24.631908 ( 0.0000, 0.0000, 0.0000) 28 O 1.993042 4.695410 24.630506 ( 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 3.196753 6.216777 20.179666 ( 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 -0.003355 6.214931 23.306623 ( 0.0000, 0.0000, 0.0000) 38 O 3.195742 6.216561 22.563861 ( 0.0000, 0.0000, 0.0000) 39 O 1.240672 7.782023 21.411488 ( 0.0000, 0.0000, 0.0000) 40 O 5.152334 7.782628 21.411121 ( 0.0000, 0.0000, 0.0000) 41 O -0.003148 6.214968 25.715111 ( 0.0000, 0.0000, 0.0000) 42 O 4.393752 7.734942 24.636745 ( 0.0000, 0.0000, 0.0000) 43 O 1.994290 7.735726 24.636513 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000939 -0.004105 21.440303 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196786 1.552061 21.459964 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194615 -0.108569 24.886926 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003573 1.552645 24.746776 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001024 3.108976 21.439360 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196168 4.640094 21.459766 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193628 3.212512 24.885467 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001418 6.215846 21.449435 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196553 7.792826 21.460763 ( 0.0000, 0.0000, 0.0000) 68 O 3.191847 3.124002 26.559795 ( 0.0000, 0.0000, 0.0000) 69 O 3.197984 -0.011478 26.560647 ( 0.0000, 0.0000, 0.0000) 70 O 1.974764 1.552325 24.657241 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003477 7.745579 24.583931 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003608 4.683643 24.582414 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193917 6.214710 24.616871 ( 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 09:16:38 -2.33 +inf -518.749155 3 1 +2.4379 iter: 2 09:17:42 -2.94 -3.00 -520.163428 3 1 +2.4404 iter: 3 09:18:47 -3.19 -1.99 -518.707856 3 1 +2.3839 iter: 4 09:19:52 -3.93 -3.17 -518.718627 3 1 +2.3774 iter: 5 09:20:56 -4.28 -3.16 -518.717095 3 1 +2.3605 iter: 6 09:22:00 -4.58 -3.13 -518.714282 3 1 +2.4293 iter: 7 09:23:04 -4.68 -3.22 -518.710250 3 1 +2.4509 iter: 8 09:24:09 -4.82 -3.51 -518.713374 2 1 +2.4726 iter: 9 09:25:13 -4.79 -3.41 -518.713271 2 1 +2.4906 iter: 10 09:26:17 -4.96 -3.44 -518.717606 2 1 +2.5134 iter: 11 09:27:22 -5.11 -3.22 -518.723146 2 1 +2.5395 iter: 12 09:28:26 -5.03 -3.07 -518.710862 3 1 +2.5591 iter: 13 09:29:31 -5.16 -3.32 -518.710414 2 1 +2.5785 iter: 14 09:30:35 -5.34 -3.33 -518.710802 2 1 +2.5980 iter: 15 09:31:39 -5.49 -3.31 -518.710705 2 1 +2.6120 iter: 16 09:32:43 -5.61 -3.29 -518.712369 2 1 +2.6235 iter: 17 09:33:51 -5.13 -3.22 -518.714158 2 1 +2.6800 iter: 18 09:34:57 -5.00 -3.25 -518.714882 2 1 +2.7178 iter: 19 09:36:02 -4.57 -3.03 -518.708591 2 1 +2.7053 iter: 20 09:37:07 -4.63 -3.28 -518.724179 3 1 +2.7740 iter: 21 09:38:12 -4.78 -2.90 -518.727674 2 1 +2.7664 iter: 22 09:39:17 -4.38 -2.80 -518.747658 2 1 +2.7878 iter: 23 09:40:22 -3.82 -2.94 -518.719347 2 1 +2.7269 iter: 24 09:41:27 -4.19 -2.95 -518.701533 3 1 +2.5974 iter: 25 09:42:32 -4.14 -3.25 -518.707698 3 1 +2.5460 iter: 26 09:43:36 -3.97 -3.50 -518.706972 3 1 +2.5414 iter: 27 09:44:41 -4.83 -3.74 -518.709266 2 1 +2.5250 iter: 28 09:45:46 -4.92 -3.55 -518.707528 2 1 +2.5276 iter: 29 09:46:51 -5.23 -3.88 -518.707688 3 1 +2.4835 iter: 30 09:47:56 -5.08 -3.69 -518.710644 3 1 +2.4674 iter: 31 09:49:00 -5.14 -3.97 -518.710909 2 1 +2.4543 iter: 32 09:50:05 -5.38 -3.94 -518.711275 2 1 +2.4454 iter: 33 09:51:10 -5.97 -3.91 -518.711662 2 1 +2.4384 iter: 34 09:52:15 -6.06 -3.86 -518.712209 2 1 +2.4301 iter: 35 09:53:20 -5.55 -3.82 -518.715732 2 1 +2.4137 iter: 36 09:54:25 -5.31 -3.62 -518.714312 2 1 +2.4119 iter: 37 09:55:29 -4.92 -3.72 -518.711031 2 1 +2.4295 iter: 38 09:56:34 -5.35 -3.98 -518.710829 2 1 +2.4461 iter: 39 09:57:39 -5.53 -4.07 -518.710801 3 1 +2.4472 iter: 40 09:58:44 -5.17 -3.95 -518.712279 2 1 +2.4337 iter: 41 09:59:49 -5.66 -3.82 -518.713258 2 1 +2.4237 iter: 42 10:00:54 -5.62 -3.80 -518.714997 2 1 +2.4084 iter: 43 10:01:59 -5.38 -3.65 -518.712790 2 1 +2.4098 iter: 44 10:03:04 -5.27 -3.78 -518.716592 2 1 +2.4005 iter: 45 10:04:09 -5.61 -3.60 -518.717953 2 1 +2.3859 iter: 46 10:05:15 -5.24 -3.55 -518.713573 2 1 +2.3895 iter: 47 10:06:19 -4.97 -3.71 -518.712734 2 1 +2.4082 iter: 48 10:07:24 -4.99 -3.59 -518.709392 2 1 +2.4389 iter: 49 10:08:30 -5.17 -4.02 -518.710719 2 1 +2.4562 iter: 50 10:09:34 -4.99 -4.13 -518.710832 2 1 +2.4542 iter: 51 10:10:39 -5.92 -4.22 -518.711124 2 1 +2.4561 iter: 52 10:11:44 -6.49 -4.14 -518.711044 2 1 +2.4553 iter: 53 10:12:49 -5.89 -4.31 -518.710409 2 1 +2.4670 iter: 54 10:13:54 -5.98 -4.37 -518.710617 2 1 +2.4782 iter: 55 10:14:59 -5.78 -4.18 -518.709972 2 1 +2.4808 iter: 56 10:16:04 -5.99 -4.43 -518.710286 2 1 +2.4791 iter: 57 10:17:09 -6.63 -4.92 -518.710379 2 1 +2.4772 iter: 58 10:18:14 -7.25 -4.70 -518.710460 2 1 +2.4754 iter: 59 10:19:18 -7.19 -4.70 -518.710469 2 1 +2.4760 iter: 60 10:20:23 -7.41 -4.85 -518.710453 2 1 +2.4774 Converged after 60 iterations. Dipole moment: (-56.878006, -47.175385, -0.406513) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.471039) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003822) 1 O ( 0.000000, 0.000000, 0.025858) 2 O ( 0.000000, 0.000000, -0.009066) 3 O ( 0.000000, 0.000000, -0.009066) 4 O ( 0.000000, 0.000000, -0.010464) 5 O ( 0.000000, 0.000000, -0.007906) 6 O ( 0.000000, 0.000000, -0.000202) 7 O ( 0.000000, 0.000000, -0.000207) 8 O ( 0.000000, 0.000000, 0.027465) 9 O ( 0.000000, 0.000000, 0.009460) 10 O ( 0.000000, 0.000000, 0.004278) 11 O ( 0.000000, 0.000000, 0.004184) 12 O ( 0.000000, 0.000000, -0.180059) 13 O ( 0.000000, 0.000000, -0.016781) 14 O ( 0.000000, 0.000000, 0.003830) 15 O ( 0.000000, 0.000000, 0.025824) 16 O ( 0.000000, 0.000000, -0.007287) 17 O ( 0.000000, 0.000000, -0.007286) 18 O ( 0.000000, 0.000000, -0.010031) 19 O ( 0.000000, 0.000000, -0.007928) 20 O ( 0.000000, 0.000000, -0.000479) 21 O ( 0.000000, 0.000000, -0.000490) 22 O ( 0.000000, 0.000000, 0.027196) 23 O ( 0.000000, 0.000000, 0.009426) 24 O ( 0.000000, 0.000000, 0.001203) 25 O ( 0.000000, 0.000000, 0.001258) 26 O ( 0.000000, 0.000000, -0.179697) 27 O ( 0.000000, 0.000000, 0.022880) 28 O ( 0.000000, 0.000000, 0.022901) 29 O ( 0.000000, 0.000000, 0.003296) 30 O ( 0.000000, 0.000000, 0.025018) 31 O ( 0.000000, 0.000000, -0.007311) 32 O ( 0.000000, 0.000000, -0.007311) 33 O ( 0.000000, 0.000000, -0.009000) 34 O ( 0.000000, 0.000000, 0.001091) 35 O ( 0.000000, 0.000000, -0.000485) 36 O ( 0.000000, 0.000000, -0.000491) 37 O ( 0.000000, 0.000000, 0.040527) 38 O ( 0.000000, 0.000000, 0.038199) 39 O ( 0.000000, 0.000000, 0.001236) 40 O ( 0.000000, 0.000000, 0.001294) 41 O ( 0.000000, 0.000000, 0.181213) 42 O ( 0.000000, 0.000000, 0.023393) 43 O ( 0.000000, 0.000000, 0.023381) 44 O ( 0.000000, 0.000000, 0.137804) 45 O ( 0.000000, 0.000000, 0.137660) 46 O ( 0.000000, 0.000000, 0.134542) 47 Ru ( 0.000000, 0.000000, -0.129112) 48 Ru ( 0.000000, 0.000000, 0.571476) 49 Ru ( 0.000000, 0.000000, -0.069000) 50 Ru ( 0.000000, 0.000000, 0.000210) 51 Ru ( 0.000000, 0.000000, 0.098425) 52 Ru ( 0.000000, 0.000000, -0.027851) 53 Ru ( 0.000000, 0.000000, -0.007733) 54 Ru ( 0.000000, 0.000000, -0.939154) 55 Ru ( 0.000000, 0.000000, -0.128269) 56 Ru ( 0.000000, 0.000000, 0.550543) 57 Ru ( 0.000000, 0.000000, -0.069219) 58 Ru ( 0.000000, 0.000000, 0.017518) 59 Ru ( 0.000000, 0.000000, 0.097313) 60 Ru ( 0.000000, 0.000000, -0.039759) 61 Ru ( 0.000000, 0.000000, -0.008367) 62 Ru ( 0.000000, 0.000000, -0.080934) 63 Ru ( 0.000000, 0.000000, 0.551267) 64 Ru ( 0.000000, 0.000000, -0.071916) 65 Ru ( 0.000000, 0.000000, 0.017699) 66 Ru ( 0.000000, 0.000000, -0.052971) 67 Ru ( 0.000000, 0.000000, -0.042451) 68 O ( 0.000000, 0.000000, -0.031514) 69 O ( 0.000000, 0.000000, -0.031473) 70 O ( 0.000000, 0.000000, -0.016969) 71 Ni ( 0.000000, 0.000000, 0.537778) 72 Ni ( 0.000000, 0.000000, 0.525808) 73 Ni ( 0.000000, 0.000000, 0.646935) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +385.864398 Potential: -541.285601 External: +0.000000 XC: -386.912014 Entropy (-ST): -1.609347 Local: +24.427438 -------------------------- Free energy: -519.515127 Extrapolated: -518.710453 Dipole-layer corrected work functions: 5.651001, 6.884326 eV Spin contamination: 2.706177 electrons Fermi level: -6.26766 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.45289 0.28813 -6.29267 0.18740 0 341 -6.35433 0.23468 -6.21462 0.12347 0 342 -6.33451 0.22039 -6.19470 0.10842 0 343 -6.26529 0.16469 -6.16204 0.08601 1 340 -6.42136 0.27434 -6.26413 0.16372 1 341 -6.40363 0.26524 -6.21643 0.12488 1 342 -6.31358 0.20427 -6.17109 0.09191 1 343 -6.29003 0.18523 -6.14658 0.07652 No gap Forces in eV/Ang: 0 O -0.00019 0.01707 -0.36988 1 O 0.00017 -0.00357 0.41135 2 O -0.47477 -0.00014 -0.67304 3 O 0.47480 -0.00012 -0.67293 4 O -0.00017 0.03620 0.03442 5 O -0.00133 0.09809 0.41728 6 O -0.01215 -0.00062 -0.05551 7 O 0.01184 -0.00096 -0.05713 8 O -0.00080 -0.01932 0.00698 9 O -0.00298 -0.05145 0.11628 10 O 0.01606 0.00040 -0.00085 11 O -0.01917 -0.00009 -0.00019 12 O -0.01547 0.05861 0.09884 13 O -0.08220 0.00212 0.02513 14 O -0.00021 -0.01856 -0.36970 15 O 0.00039 0.00559 0.41066 16 O -0.47287 -0.00203 -0.67043 17 O 0.47291 -0.00202 -0.67038 18 O 0.00044 -0.03863 0.03339 19 O -0.00169 -0.11188 0.41548 20 O -0.04629 0.00795 -0.05796 21 O 0.04589 0.00784 -0.05973 22 O -0.00022 0.02732 0.01028 23 O -0.00111 0.05115 0.12152 24 O 0.00917 0.01022 0.02118 25 O -0.00834 0.01177 0.02705 26 O -0.01260 -0.05704 0.09292 27 O 0.05850 0.10383 0.05650 28 O -0.06017 0.10053 0.06292 29 O 0.00002 -0.00070 -0.34903 30 O 0.00048 -0.00039 0.44675 31 O -0.47296 0.00210 -0.67053 32 O 0.47298 0.00206 -0.67051 33 O -0.00070 -0.00036 -0.07220 34 O -0.00304 -0.00221 0.47076 35 O -0.04474 -0.01002 -0.06004 36 O 0.04455 -0.00959 -0.06132 37 O -0.00075 0.00549 0.03336 38 O 0.00001 -0.00063 0.25249 39 O 0.01005 -0.01035 0.01662 40 O -0.00950 -0.01159 0.02148 41 O 0.00081 0.00438 0.01081 42 O 0.05514 -0.09494 0.04646 43 O -0.06366 -0.09399 0.05276 44 O 0.00008 0.00499 1.50566 45 O 0.00006 -0.00482 1.50551 46 O 0.00008 0.00051 1.52327 47 Ru -0.00002 0.00303 1.66313 48 Ru -0.00027 0.00045 -2.44956 49 Ru -0.00070 -0.03758 0.34666 50 Ru 0.00070 0.00029 -0.31316 51 Ru -0.00049 0.01442 0.01021 52 Ru -0.00055 0.00065 -0.03017 53 Ru -0.00804 0.60644 0.10273 54 Ru -0.00446 0.00252 0.03394 55 Ru -0.00001 -0.00301 1.66282 56 Ru -0.00037 -0.00019 -2.44700 57 Ru -0.00117 0.02889 0.34935 58 Ru 0.00099 0.04672 -0.33346 59 Ru -0.00052 -0.01393 0.01436 60 Ru -0.00105 -0.10393 -0.36927 61 Ru -0.00640 -0.58618 0.11333 62 Ru -0.00001 -0.00006 1.64947 63 Ru -0.00020 -0.00065 -2.44807 64 Ru -0.00155 0.00086 0.49416 65 Ru 0.00066 -0.04361 -0.33197 66 Ru 0.00016 0.00014 -0.00722 67 Ru -0.00139 0.10269 -0.36929 68 O 0.01117 -0.19266 0.21936 69 O -0.00507 0.18968 0.21202 70 O 0.06834 0.00219 0.02184 71 Ni -0.00029 -0.07898 0.01492 72 Ni -0.00103 0.08977 0.01516 73 Ni -0.00370 0.01252 -0.96589 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197210 -0.009152 20.163552 ( 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 -0.001761 0.008986 23.361374 ( 0.0000, 0.0000, 0.0000) 9 O 3.196017 0.005446 22.712865 ( 0.0000, 0.0000, 0.0000) 10 O 1.245025 1.551112 21.416594 ( 0.0000, 0.0000, 0.0000) 11 O 5.148750 1.551223 21.416676 ( 0.0000, 0.0000, 0.0000) 12 O -0.009914 0.081720 25.820183 ( 0.0000, 0.0000, 0.0000) 13 O 4.412081 1.553918 24.654703 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196902 3.115135 20.163887 ( 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 -0.001310 3.092246 23.360287 ( 0.0000, 0.0000, 0.0000) 23 O 3.194676 3.099309 22.708933 ( 0.0000, 0.0000, 0.0000) 24 O 1.240240 4.650385 21.410910 ( 0.0000, 0.0000, 0.0000) 25 O 5.152238 4.649675 21.410803 ( 0.0000, 0.0000, 0.0000) 26 O -0.010210 3.026195 25.818255 ( 0.0000, 0.0000, 0.0000) 27 O 4.392588 4.696127 24.637755 ( 0.0000, 0.0000, 0.0000) 28 O 1.993517 4.696297 24.636506 ( 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 3.196719 6.216780 20.178496 ( 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 -0.003335 6.215025 23.307474 ( 0.0000, 0.0000, 0.0000) 38 O 3.195703 6.216577 22.560935 ( 0.0000, 0.0000, 0.0000) 39 O 1.240454 7.781924 21.411686 ( 0.0000, 0.0000, 0.0000) 40 O 5.152546 7.782505 21.411432 ( 0.0000, 0.0000, 0.0000) 41 O -0.003086 6.215084 25.715867 ( 0.0000, 0.0000, 0.0000) 42 O 4.393113 7.734464 24.642284 ( 0.0000, 0.0000, 0.0000) 43 O 1.994725 7.735124 24.642296 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000954 -0.003977 21.440684 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196762 1.552104 21.460114 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194519 -0.107002 24.891637 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003660 1.552679 24.747744 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001041 3.108853 21.439824 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196147 4.637771 21.456375 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193553 3.211370 24.890384 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001425 6.215857 21.449791 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196525 7.795114 21.457350 ( 0.0000, 0.0000, 0.0000) 68 O 3.192093 3.118367 26.564136 ( 0.0000, 0.0000, 0.0000) 69 O 3.197825 -0.005823 26.564765 ( 0.0000, 0.0000, 0.0000) 70 O 1.975041 1.552381 24.657083 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003480 7.745473 24.584878 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003620 4.683981 24.583372 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193882 6.215008 24.576872 ( 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 10:22:43 -2.32 +inf -518.791546 3 1 +2.4755 iter: 2 10:23:48 -2.93 -2.99 -520.201075 3 1 +2.4427 iter: 3 10:24:53 -3.11 -1.99 -518.768315 3 1 +2.3725 iter: 4 10:25:59 -3.83 -2.91 -518.761289 3 1 +2.4080 iter: 5 10:27:04 -4.32 -3.36 -518.757919 3 1 +2.3914 iter: 6 10:28:08 -4.64 -3.34 -518.756856 3 1 +2.4519 iter: 7 10:29:13 -4.97 -3.48 -518.757382 3 1 +2.4669 iter: 8 10:30:18 -5.14 -3.58 -518.755681 2 1 +2.4797 iter: 9 10:31:23 -5.31 -3.49 -518.761996 2 1 +2.4936 iter: 10 10:32:28 -5.37 -3.26 -518.758977 2 1 +2.5174 iter: 11 10:33:33 -5.24 -3.39 -518.757929 2 1 +2.5526 iter: 12 10:34:38 -5.29 -3.46 -518.755594 3 1 +2.5515 iter: 13 10:35:43 -5.29 -3.43 -518.759933 3 1 +2.5964 iter: 14 10:36:48 -5.08 -3.38 -518.759427 2 1 +2.6303 iter: 15 10:37:53 -4.96 -3.35 -518.767745 2 1 +2.6757 iter: 16 10:38:57 -4.76 -3.14 -518.793088 2 1 +2.7379 iter: 17 10:40:02 -4.52 -2.89 -518.821547 3 1 +2.8676 iter: 18 10:41:07 -4.22 -2.83 -518.824844 2 1 +2.9530 iter: 19 10:42:12 -4.30 -2.85 -518.782316 3 1 +2.9820 iter: 20 10:43:17 -4.50 -3.03 -518.813305 3 1 +3.0315 iter: 21 10:44:22 -4.53 -2.97 -518.835487 3 1 +3.1028 iter: 22 10:45:27 -4.82 -2.78 -518.828497 3 1 +3.1124 iter: 23 10:46:32 -3.42 -2.86 -518.747746 3 1 +2.9228 iter: 24 10:47:37 -3.60 -2.63 -518.747240 3 1 +2.7544 iter: 25 10:48:42 -3.63 -3.13 -518.765488 3 1 +2.4842 iter: 26 10:49:47 -3.50 -3.17 -518.764891 3 1 +2.4200 iter: 27 10:50:51 -3.51 -3.28 -518.756827 3 1 +2.4239 iter: 28 10:51:56 -4.18 -3.71 -518.757934 2 1 +2.4328 iter: 29 10:53:01 -4.47 -3.70 -518.758183 3 1 +2.4483 iter: 30 10:54:06 -4.99 -3.19 -518.757795 3 1 +2.4687 iter: 31 10:55:11 -5.49 -4.00 -518.756575 3 1 +2.4729 iter: 32 10:56:16 -5.60 -3.94 -518.755951 2 1 +2.4901 iter: 33 10:57:20 -5.76 -4.15 -518.755647 2 1 +2.4988 iter: 34 10:58:25 -6.13 -4.16 -518.755777 2 1 +2.5114 iter: 35 10:59:30 -5.93 -4.01 -518.755849 2 1 +2.5214 iter: 36 11:00:35 -5.74 -3.92 -518.754627 2 1 +2.5201 iter: 37 11:01:39 -5.48 -4.08 -518.754915 2 1 +2.5018 iter: 38 11:02:44 -5.77 -4.33 -518.755590 2 1 +2.4950 iter: 39 11:03:49 -6.07 -4.26 -518.755992 2 1 +2.4819 iter: 40 11:04:54 -5.93 -4.23 -518.756144 2 1 +2.4785 iter: 41 11:05:59 -6.07 -4.33 -518.756119 2 1 +2.4772 iter: 42 11:07:04 -6.32 -4.34 -518.756190 2 1 +2.4785 iter: 43 11:08:09 -6.54 -4.41 -518.756105 2 1 +2.4814 iter: 44 11:09:13 -6.95 -4.56 -518.756070 2 1 +2.4822 iter: 45 11:10:18 -6.99 -4.52 -518.756076 2 1 +2.4871 iter: 46 11:11:23 -6.74 -4.55 -518.755994 2 1 +2.4858 iter: 47 11:12:27 -6.54 -4.64 -518.755754 2 1 +2.4818 iter: 48 11:13:33 -6.71 -4.08 -518.756334 2 1 +2.4786 iter: 49 11:14:37 -6.73 -4.54 -518.756171 2 1 +2.4777 iter: 50 11:15:42 -6.43 -4.55 -518.756094 2 1 +2.4837 iter: 51 11:16:47 -6.55 -4.74 -518.756054 2 1 +2.4922 iter: 52 11:17:52 -6.34 -4.50 -518.755904 2 1 +2.4936 iter: 53 11:18:56 -7.01 -4.70 -518.755931 2 1 +2.4972 iter: 54 11:20:01 -6.52 -4.46 -518.755972 2 1 +2.4961 iter: 55 11:21:06 -7.20 -4.49 -518.755790 2 1 +2.4947 iter: 56 11:22:11 -7.20 -4.64 -518.755858 2 1 +2.4974 iter: 57 11:23:16 -6.67 -4.56 -518.755822 2 1 +2.4940 iter: 58 11:24:21 -6.90 -5.19 -518.755996 2 1 +2.4899 iter: 59 11:25:26 -6.78 -4.92 -518.756044 2 1 +2.4890 iter: 60 11:26:31 -6.57 -5.19 -518.756045 2 1 +2.4919 iter: 61 11:27:35 -7.32 -4.92 -518.756017 2 1 +2.4936 iter: 62 11:28:40 -7.68 -4.90 -518.755979 2 1 +2.4956 Converged after 62 iterations. Dipole moment: (-56.826389, -47.687714, -0.408503) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.490025) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003766) 1 O ( 0.000000, 0.000000, 0.025841) 2 O ( 0.000000, 0.000000, -0.009251) 3 O ( 0.000000, 0.000000, -0.009251) 4 O ( 0.000000, 0.000000, -0.010452) 5 O ( 0.000000, 0.000000, -0.007809) 6 O ( 0.000000, 0.000000, -0.000257) 7 O ( 0.000000, 0.000000, -0.000262) 8 O ( 0.000000, 0.000000, 0.027148) 9 O ( 0.000000, 0.000000, 0.009124) 10 O ( 0.000000, 0.000000, 0.004401) 11 O ( 0.000000, 0.000000, 0.004304) 12 O ( 0.000000, 0.000000, -0.183246) 13 O ( 0.000000, 0.000000, -0.016383) 14 O ( 0.000000, 0.000000, 0.003776) 15 O ( 0.000000, 0.000000, 0.025809) 16 O ( 0.000000, 0.000000, -0.007404) 17 O ( 0.000000, 0.000000, -0.007403) 18 O ( 0.000000, 0.000000, -0.010033) 19 O ( 0.000000, 0.000000, -0.007833) 20 O ( 0.000000, 0.000000, -0.000524) 21 O ( 0.000000, 0.000000, -0.000536) 22 O ( 0.000000, 0.000000, 0.026899) 23 O ( 0.000000, 0.000000, 0.009133) 24 O ( 0.000000, 0.000000, 0.001096) 25 O ( 0.000000, 0.000000, 0.001155) 26 O ( 0.000000, 0.000000, -0.182980) 27 O ( 0.000000, 0.000000, 0.023791) 28 O ( 0.000000, 0.000000, 0.023837) 29 O ( 0.000000, 0.000000, 0.003242) 30 O ( 0.000000, 0.000000, 0.025025) 31 O ( 0.000000, 0.000000, -0.007430) 32 O ( 0.000000, 0.000000, -0.007429) 33 O ( 0.000000, 0.000000, -0.008924) 34 O ( 0.000000, 0.000000, 0.001245) 35 O ( 0.000000, 0.000000, -0.000531) 36 O ( 0.000000, 0.000000, -0.000538) 37 O ( 0.000000, 0.000000, 0.040651) 38 O ( 0.000000, 0.000000, 0.037752) 39 O ( 0.000000, 0.000000, 0.001126) 40 O ( 0.000000, 0.000000, 0.001188) 41 O ( 0.000000, 0.000000, 0.187587) 42 O ( 0.000000, 0.000000, 0.024257) 43 O ( 0.000000, 0.000000, 0.024271) 44 O ( 0.000000, 0.000000, 0.139290) 45 O ( 0.000000, 0.000000, 0.139156) 46 O ( 0.000000, 0.000000, 0.136081) 47 Ru ( 0.000000, 0.000000, -0.132737) 48 Ru ( 0.000000, 0.000000, 0.578462) 49 Ru ( 0.000000, 0.000000, -0.069974) 50 Ru ( 0.000000, 0.000000, -0.000357) 51 Ru ( 0.000000, 0.000000, 0.098867) 52 Ru ( 0.000000, 0.000000, -0.021549) 53 Ru ( 0.000000, 0.000000, -0.007857) 54 Ru ( 0.000000, 0.000000, -0.952873) 55 Ru ( 0.000000, 0.000000, -0.131880) 56 Ru ( 0.000000, 0.000000, 0.556985) 57 Ru ( 0.000000, 0.000000, -0.070196) 58 Ru ( 0.000000, 0.000000, 0.017299) 59 Ru ( 0.000000, 0.000000, 0.097720) 60 Ru ( 0.000000, 0.000000, -0.044441) 61 Ru ( 0.000000, 0.000000, -0.008520) 62 Ru ( 0.000000, 0.000000, -0.082415) 63 Ru ( 0.000000, 0.000000, 0.557604) 64 Ru ( 0.000000, 0.000000, -0.071970) 65 Ru ( 0.000000, 0.000000, 0.017473) 66 Ru ( 0.000000, 0.000000, -0.055563) 67 Ru ( 0.000000, 0.000000, -0.047240) 68 O ( 0.000000, 0.000000, -0.031859) 69 O ( 0.000000, 0.000000, -0.031738) 70 O ( 0.000000, 0.000000, -0.016597) 71 Ni ( 0.000000, 0.000000, 0.546483) 72 Ni ( 0.000000, 0.000000, 0.535509) 73 Ni ( 0.000000, 0.000000, 0.649475) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +386.175178 Potential: -541.574191 External: +0.000000 XC: -386.988202 Entropy (-ST): -1.605405 Local: +24.433938 -------------------------- Free energy: -519.558682 Extrapolated: -518.755979 Dipole-layer corrected work functions: 5.650515, 6.889877 eV Spin contamination: 2.750125 electrons Fermi level: -6.27020 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.45557 0.28819 -6.29493 0.18718 0 341 -6.35893 0.23611 -6.21773 0.12392 0 342 -6.33691 0.22028 -6.19645 0.10786 0 343 -6.26872 0.16544 -6.16382 0.08553 1 340 -6.42396 0.27437 -6.26697 0.16398 1 341 -6.40767 0.26605 -6.21849 0.12451 1 342 -6.31573 0.20397 -6.17496 0.09280 1 343 -6.29234 0.18504 -6.14822 0.07600 No gap Forces in eV/Ang: 0 O -0.00020 0.01692 -0.36899 1 O 0.00018 -0.00400 0.41132 2 O -0.47589 -0.00013 -0.67271 3 O 0.47591 -0.00012 -0.67259 4 O -0.00006 0.05404 0.02407 5 O -0.00143 0.09839 0.42069 6 O -0.01242 -0.00071 -0.05391 7 O 0.01211 -0.00104 -0.05553 8 O -0.00117 -0.01533 0.00739 9 O -0.00237 -0.05048 0.10454 10 O 0.01350 0.00030 0.00177 11 O -0.01677 -0.00014 0.00228 12 O -0.01102 0.05336 0.10188 13 O -0.08696 0.00226 0.02834 14 O -0.00021 -0.01840 -0.36882 15 O 0.00038 0.00594 0.41065 16 O -0.47427 -0.00201 -0.67027 17 O 0.47432 -0.00200 -0.67022 18 O 0.00051 -0.05624 0.02443 19 O -0.00183 -0.11199 0.41933 20 O -0.04568 0.00837 -0.05883 21 O 0.04529 0.00822 -0.06066 22 O -0.00075 0.02503 0.00947 23 O -0.00126 0.05333 0.11053 24 O 0.01487 0.00954 0.01485 25 O -0.01399 0.01096 0.02032 26 O -0.00730 -0.05219 0.09638 27 O 0.06946 0.07660 -0.00486 28 O -0.06343 0.06808 0.00088 29 O 0.00001 -0.00072 -0.34861 30 O 0.00049 -0.00038 0.44026 31 O -0.47434 0.00208 -0.67037 32 O 0.47437 0.00204 -0.67035 33 O -0.00160 -0.00088 -0.08014 34 O -0.00316 -0.00242 0.47222 35 O -0.04421 -0.01036 -0.06083 36 O 0.04402 -0.00991 -0.06221 37 O -0.00052 0.00551 0.02890 38 O 0.00411 -0.00046 0.23376 39 O 0.01528 -0.00971 0.01068 40 O -0.01501 -0.01091 0.01515 41 O -0.00010 0.00431 0.01200 42 O 0.06718 -0.08341 0.00063 43 O -0.06698 -0.07869 0.00585 44 O 0.00008 0.00537 1.50665 45 O 0.00006 -0.00519 1.50650 46 O 0.00008 0.00050 1.52433 47 Ru -0.00002 0.00284 1.66288 48 Ru -0.00026 0.00045 -2.44914 49 Ru -0.00072 -0.03672 0.33674 50 Ru 0.00070 0.00040 -0.31171 51 Ru -0.00061 0.01080 0.01625 52 Ru -0.00055 0.00066 -0.00931 53 Ru -0.00792 0.57664 0.09014 54 Ru -0.00519 0.00248 0.02650 55 Ru -0.00002 -0.00281 1.66260 56 Ru -0.00037 0.00050 -2.44443 57 Ru -0.00114 0.02817 0.33884 58 Ru 0.00102 0.04746 -0.33142 59 Ru -0.00059 -0.01023 0.02034 60 Ru -0.00062 -0.07581 -0.33784 61 Ru -0.00580 -0.55779 0.10063 62 Ru -0.00001 -0.00007 1.64985 63 Ru -0.00021 -0.00131 -2.44539 64 Ru -0.00161 0.00082 0.48533 65 Ru 0.00070 -0.04445 -0.33005 66 Ru 0.00018 0.00022 -0.00635 67 Ru -0.00108 0.07413 -0.33843 68 O -0.00504 -0.18499 0.20273 69 O -0.00440 0.17679 0.20354 70 O 0.07523 0.00287 0.02725 71 Ni -0.00115 -0.08487 0.01723 72 Ni -0.00158 0.09472 0.01736 73 Ni -0.00016 0.01280 -0.65008 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197198 -0.008912 20.163582 ( 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 -0.001791 0.008297 23.361746 ( 0.0000, 0.0000, 0.0000) 9 O 3.195946 0.004508 22.713809 ( 0.0000, 0.0000, 0.0000) 10 O 1.245355 1.551133 21.416603 ( 0.0000, 0.0000, 0.0000) 11 O 5.148336 1.551224 21.416708 ( 0.0000, 0.0000, 0.0000) 12 O -0.010372 0.083488 25.822947 ( 0.0000, 0.0000, 0.0000) 13 O 4.411004 1.553987 24.654742 ( 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 3.196911 3.114855 20.163834 ( 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 -0.001297 3.093090 23.360783 ( 0.0000, 0.0000, 0.0000) 23 O 3.194659 3.100345 22.710068 ( 0.0000, 0.0000, 0.0000) 24 O 1.240152 4.650513 21.411193 ( 0.0000, 0.0000, 0.0000) 25 O 5.152331 4.649843 21.411244 ( 0.0000, 0.0000, 0.0000) 26 O -0.010567 3.024526 25.820875 ( 0.0000, 0.0000, 0.0000) 27 O 4.392408 4.696780 24.642944 ( 0.0000, 0.0000, 0.0000) 28 O 1.993724 4.696936 24.641870 ( 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 3.196662 6.216771 20.176787 ( 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 -0.003312 6.215147 23.308419 ( 0.0000, 0.0000, 0.0000) 38 O 3.195751 6.216596 22.558383 ( 0.0000, 0.0000, 0.0000) 39 O 1.240377 7.781790 21.411836 ( 0.0000, 0.0000, 0.0000) 40 O 5.152612 7.782342 21.411716 ( 0.0000, 0.0000, 0.0000) 41 O -0.003035 6.215223 25.716750 ( 0.0000, 0.0000, 0.0000) 42 O 4.392898 7.733856 24.647420 ( 0.0000, 0.0000, 0.0000) 43 O 1.994870 7.734460 24.647690 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000975 -0.003860 21.441260 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196733 1.552152 21.460597 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194384 -0.103546 24.896823 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003788 1.552725 24.748771 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001062 3.108745 21.440504 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196130 4.635458 21.451938 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193456 3.208422 24.895836 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001432 6.215872 21.450159 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196495 7.797375 21.452877 ( 0.0000, 0.0000, 0.0000) 68 O 3.192056 3.111716 26.569314 ( 0.0000, 0.0000, 0.0000) 69 O 3.197651 0.000731 26.569837 ( 0.0000, 0.0000, 0.0000) 70 O 1.975769 1.552465 24.657121 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003504 7.744923 24.585992 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003651 4.684804 24.584496 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193900 6.215386 24.536874 ( 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 11:31:00 -2.27 +inf -518.878288 3 1 +2.3847 iter: 2 11:32:05 -2.46 -2.61 -527.526259 3 1 +2.0401 iter: 3 11:33:09 -2.47 -1.66 -518.699139 3 1 +2.1906 iter: 4 11:34:14 -3.20 -2.67 -518.803363 3 1 +2.2738 iter: 5 11:35:19 -3.53 -2.78 -518.860725 3 1 +2.3598 iter: 6 11:36:24 -3.93 -2.63 -518.801940 3 1 +2.3546 iter: 7 11:37:29 -4.47 -3.02 -518.792867 3 1 +2.3737 iter: 8 11:38:34 -4.57 -3.21 -518.798750 3 1 +2.4515 iter: 9 11:39:38 -4.47 -3.20 -518.788507 3 1 +2.4607 iter: 10 11:40:43 -4.86 -3.40 -518.792986 3 1 +2.4875 iter: 11 11:41:48 -4.93 -3.35 -518.791794 2 1 +2.5155 iter: 12 11:42:53 -5.11 -3.40 -518.794314 2 1 +2.5498 iter: 13 11:43:57 -5.11 -3.29 -518.787536 3 1 +2.5580 iter: 14 11:45:02 -5.30 -3.49 -518.788681 2 1 +2.5808 iter: 15 11:46:07 -5.19 -3.45 -518.789443 3 1 +2.6087 iter: 16 11:47:12 -5.11 -3.43 -518.798012 2 1 +2.6517 iter: 17 11:48:17 -4.66 -3.22 -518.817199 3 1 +2.6768 iter: 18 11:49:22 -4.36 -2.90 -518.836270 2 1 +2.7141 iter: 19 11:50:27 -4.49 -2.77 -518.841002 2 1 +2.7563 iter: 20 11:51:32 -4.52 -2.76 -518.808347 2 1 +2.8333 iter: 21 11:52:37 -4.26 -3.07 -518.821268 2 1 +2.9093 iter: 22 11:53:42 -4.48 -3.00 -518.824798 2 1 +2.9607 iter: 23 11:54:47 -4.75 -3.02 -518.825773 2 1 +2.9999 iter: 24 11:55:51 -4.08 -3.00 -518.783957 2 1 +2.9969 iter: 25 11:56:56 -4.08 -2.77 -518.776566 3 1 +2.9291 iter: 26 11:58:01 -3.70 -2.91 -518.976273 3 1 +2.7772 iter: 27 11:59:06 -3.66 -2.45 -518.755725 3 1 +2.5621 iter: 28 12:00:10 -3.83 -2.95 -518.800706 3 1 +2.4739 iter: 29 12:01:15 -3.70 -2.97 -518.806622 3 1 +2.3688 iter: 30 12:02:20 -3.54 -3.10 -518.790485 3 1 +2.3775 iter: 31 12:03:25 -3.72 -3.46 -518.785288 2 1 +2.4243 iter: 32 12:04:30 -4.47 -3.64 -518.787998 2 1 +2.4439 iter: 33 12:05:34 -4.81 -3.84 -518.786427 2 1 +2.4683 iter: 34 12:06:39 -5.30 -3.95 -518.786896 2 1 +2.4854 iter: 35 12:07:44 -5.57 -4.04 -518.787000 2 1 +2.5038 iter: 36 12:08:48 -5.59 -3.91 -518.786912 2 1 +2.5171 iter: 37 12:09:53 -5.57 -3.86 -518.786870 2 1 +2.5280 iter: 38 12:10:58 -5.76 -3.81 -518.786333 2 1 +2.5322 iter: 39 12:12:03 -6.16 -3.84 -518.785859 2 1 +2.5384 iter: 40 12:13:08 -5.59 -3.86 -518.789536 3 1 +2.5766 iter: 41 12:14:12 -5.38 -3.56 -518.789115 2 1 +2.6016 iter: 42 12:15:17 -5.01 -3.51 -518.784614 3 1 +2.5987 iter: 43 12:16:22 -5.54 -3.70 -518.784673 2 1 +2.5951 iter: 44 12:17:26 -5.34 -3.73 -518.787398 2 1 +2.5857 iter: 45 12:18:31 -4.92 -3.45 -518.782507 2 1 +2.5520 iter: 46 12:19:36 -4.94 -4.04 -518.785757 2 1 +2.4942 iter: 47 12:20:41 -4.81 -3.77 -518.788739 3 1 +2.4633 iter: 48 12:21:45 -4.69 -3.81 -518.788824 2 1 +2.4445 iter: 49 12:22:50 -4.97 -3.86 -518.788995 2 1 +2.4368 iter: 50 12:23:55 -5.42 -3.86 -518.790034 2 1 +2.4321 iter: 51 12:25:00 -4.39 -3.67 -518.793034 3 1 +2.5266 iter: 52 12:26:04 -4.46 -3.36 -518.787152 3 1 +2.5343 iter: 53 12:27:09 -4.43 -3.73 -518.785910 2 1 +2.5353 iter: 54 12:28:14 -4.74 -3.96 -518.785240 2 1 +2.5172 iter: 55 12:29:18 -5.55 -4.55 -518.786140 2 1 +2.5004 iter: 56 12:30:23 -5.74 -4.67 -518.786719 2 1 +2.4862 iter: 57 12:31:28 -5.78 -4.38 -518.787173 2 1 +2.4759 iter: 58 12:32:33 -5.95 -4.32 -518.787545 2 1 +2.4672 iter: 59 12:33:37 -6.21 -4.20 -518.788061 2 1 +2.4571 iter: 60 12:34:42 -6.09 -4.05 -518.788191 2 1 +2.4520 iter: 61 12:35:47 -6.29 -4.08 -518.788459 2 1 +2.4501 iter: 62 12:36:51 -6.43 -4.08 -518.788199 2 1 +2.4454 iter: 63 12:37:56 -6.64 -4.00 -518.788423 2 1 +2.4429 iter: 64 12:39:01 -5.94 -4.01 -518.787543 2 1 +2.4461 iter: 65 12:40:05 -6.22 -4.16 -518.787467 2 1 +2.4439 iter: 66 12:41:10 -5.69 -4.05 -518.787300 2 1 +2.4640 iter: 67 12:42:15 -5.72 -4.38 -518.788342 2 1 +2.4881 iter: 68 12:43:20 -5.69 -4.07 -518.786744 2 1 +2.4909 iter: 69 12:44:25 -5.79 -4.06 -518.786894 2 1 +2.4908 iter: 70 12:45:29 -6.02 -4.47 -518.786651 2 1 +2.4878 iter: 71 12:46:34 -6.43 -4.57 -518.786953 2 1 +2.4855 iter: 72 12:47:39 -6.87 -4.77 -518.787103 2 1 +2.4863 iter: 73 12:48:44 -7.00 -4.90 -518.787315 2 1 +2.4904 iter: 74 12:49:48 -7.07 -4.88 -518.787232 2 1 +2.4893 iter: 75 12:50:53 -7.52 -5.12 -518.787333 2 1 +2.4901 Converged after 75 iterations. Dipole moment: (-56.771535, -48.412279, -0.410087) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.488086) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003750) 1 O ( 0.000000, 0.000000, 0.025825) 2 O ( 0.000000, 0.000000, -0.009188) 3 O ( 0.000000, 0.000000, -0.009188) 4 O ( 0.000000, 0.000000, -0.010579) 5 O ( 0.000000, 0.000000, -0.007770) 6 O ( 0.000000, 0.000000, -0.000272) 7 O ( 0.000000, 0.000000, -0.000279) 8 O ( 0.000000, 0.000000, 0.026773) 9 O ( 0.000000, 0.000000, 0.008675) 10 O ( 0.000000, 0.000000, 0.004468) 11 O ( 0.000000, 0.000000, 0.004370) 12 O ( 0.000000, 0.000000, -0.185555) 13 O ( 0.000000, 0.000000, -0.015630) 14 O ( 0.000000, 0.000000, 0.003759) 15 O ( 0.000000, 0.000000, 0.025794) 16 O ( 0.000000, 0.000000, -0.007298) 17 O ( 0.000000, 0.000000, -0.007296) 18 O ( 0.000000, 0.000000, -0.010175) 19 O ( 0.000000, 0.000000, -0.007798) 20 O ( 0.000000, 0.000000, -0.000540) 21 O ( 0.000000, 0.000000, -0.000552) 22 O ( 0.000000, 0.000000, 0.026548) 23 O ( 0.000000, 0.000000, 0.008716) 24 O ( 0.000000, 0.000000, 0.000976) 25 O ( 0.000000, 0.000000, 0.001040) 26 O ( 0.000000, 0.000000, -0.185340) 27 O ( 0.000000, 0.000000, 0.024575) 28 O ( 0.000000, 0.000000, 0.024619) 29 O ( 0.000000, 0.000000, 0.003223) 30 O ( 0.000000, 0.000000, 0.025031) 31 O ( 0.000000, 0.000000, -0.007323) 32 O ( 0.000000, 0.000000, -0.007322) 33 O ( 0.000000, 0.000000, -0.008884) 34 O ( 0.000000, 0.000000, 0.001388) 35 O ( 0.000000, 0.000000, -0.000547) 36 O ( 0.000000, 0.000000, -0.000554) 37 O ( 0.000000, 0.000000, 0.040315) 38 O ( 0.000000, 0.000000, 0.037116) 39 O ( 0.000000, 0.000000, 0.001006) 40 O ( 0.000000, 0.000000, 0.001071) 41 O ( 0.000000, 0.000000, 0.198161) 42 O ( 0.000000, 0.000000, 0.025014) 43 O ( 0.000000, 0.000000, 0.025029) 44 O ( 0.000000, 0.000000, 0.138906) 45 O ( 0.000000, 0.000000, 0.138780) 46 O ( 0.000000, 0.000000, 0.135813) 47 Ru ( 0.000000, 0.000000, -0.132128) 48 Ru ( 0.000000, 0.000000, 0.577277) 49 Ru ( 0.000000, 0.000000, -0.069375) 50 Ru ( 0.000000, 0.000000, -0.001330) 51 Ru ( 0.000000, 0.000000, 0.099284) 52 Ru ( 0.000000, 0.000000, -0.017961) 53 Ru ( 0.000000, 0.000000, -0.009026) 54 Ru ( 0.000000, 0.000000, -0.960237) 55 Ru ( 0.000000, 0.000000, -0.131289) 56 Ru ( 0.000000, 0.000000, 0.555819) 57 Ru ( 0.000000, 0.000000, -0.069608) 58 Ru ( 0.000000, 0.000000, 0.016872) 59 Ru ( 0.000000, 0.000000, 0.098049) 60 Ru ( 0.000000, 0.000000, -0.050186) 61 Ru ( 0.000000, 0.000000, -0.009646) 62 Ru ( 0.000000, 0.000000, -0.080790) 63 Ru ( 0.000000, 0.000000, 0.556353) 64 Ru ( 0.000000, 0.000000, -0.070738) 65 Ru ( 0.000000, 0.000000, 0.017039) 66 Ru ( 0.000000, 0.000000, -0.057696) 67 Ru ( 0.000000, 0.000000, -0.053058) 68 O ( 0.000000, 0.000000, -0.032144) 69 O ( 0.000000, 0.000000, -0.032054) 70 O ( 0.000000, 0.000000, -0.015858) 71 Ni ( 0.000000, 0.000000, 0.549437) 72 Ni ( 0.000000, 0.000000, 0.539314) 73 Ni ( 0.000000, 0.000000, 0.656838) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +386.160448 Potential: -541.605554 External: +0.000000 XC: -386.980765 Entropy (-ST): -1.603649 Local: +24.440363 -------------------------- Free energy: -519.589157 Extrapolated: -518.787333 Dipole-layer corrected work functions: 5.651225, 6.895393 eV Spin contamination: 2.771971 electrons Fermi level: -6.27331 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.45797 0.28791 -6.29909 0.18803 0 341 -6.36315 0.23688 -6.22055 0.12370 0 342 -6.33926 0.21972 -6.19866 0.10720 0 343 -6.27192 0.16551 -6.16752 0.08591 1 340 -6.42688 0.27428 -6.26949 0.16348 1 341 -6.41160 0.26649 -6.22164 0.12454 1 342 -6.31841 0.20362 -6.17943 0.09371 1 343 -6.29508 0.18474 -6.15107 0.07584 No gap Forces in eV/Ang: 0 O -0.00021 0.01671 -0.36938 1 O 0.00018 -0.00458 0.41081 2 O -0.47637 -0.00014 -0.67302 3 O 0.47639 -0.00012 -0.67291 4 O -0.00003 0.07016 0.00973 5 O -0.00155 0.09835 0.42451 6 O -0.01238 -0.00079 -0.05310 7 O 0.01207 -0.00110 -0.05471 8 O -0.00160 -0.01243 0.01168 9 O -0.00124 -0.04666 0.08360 10 O 0.00906 0.00017 0.00564 11 O -0.01228 -0.00016 0.00597 12 O -0.00492 0.04982 0.09457 13 O -0.08120 0.00237 0.03114 14 O -0.00021 -0.01821 -0.36921 15 O 0.00037 0.00641 0.41017 16 O -0.47491 -0.00192 -0.67078 17 O 0.47496 -0.00191 -0.67074 18 O 0.00048 -0.07168 0.01137 19 O -0.00199 -0.11182 0.42371 20 O -0.04530 0.00828 -0.05878 21 O 0.04490 0.00806 -0.06069 22 O -0.00127 0.02319 0.01213 23 O -0.00100 0.05239 0.08892 24 O 0.01777 0.00727 0.00698 25 O -0.01709 0.00825 0.01156 26 O -0.00131 -0.04850 0.09624 27 O 0.06624 0.04579 -0.04550 28 O -0.05277 0.03768 -0.04272 29 O 0.00000 -0.00074 -0.34939 30 O 0.00053 -0.00036 0.43317 31 O -0.47496 0.00200 -0.67088 32 O 0.47500 0.00195 -0.67086 33 O -0.00283 -0.00156 -0.09088 34 O -0.00328 -0.00266 0.47327 35 O -0.04392 -0.01021 -0.06072 36 O 0.04372 -0.00971 -0.06220 37 O 0.00025 0.00534 0.01897 38 O 0.00708 -0.00056 0.15439 39 O 0.01764 -0.00740 0.00348 40 O -0.01772 -0.00832 0.00718 41 O -0.00064 0.00353 0.00666 42 O 0.06075 -0.05373 -0.03585 43 O -0.06060 -0.04886 -0.03139 44 O 0.00008 0.00573 1.50615 45 O 0.00007 -0.00554 1.50599 46 O 0.00008 0.00049 1.52324 47 Ru -0.00003 0.00263 1.66270 48 Ru -0.00025 0.00045 -2.45186 49 Ru -0.00073 -0.03365 0.32273 50 Ru 0.00070 0.00056 -0.31118 51 Ru -0.00075 0.00531 0.02073 52 Ru -0.00071 0.00106 0.01107 53 Ru -0.00687 0.48380 0.08075 54 Ru -0.00542 0.00219 0.02290 55 Ru -0.00002 -0.00260 1.66243 56 Ru -0.00038 0.00154 -2.44525 57 Ru -0.00111 0.02528 0.32428 58 Ru 0.00106 0.04788 -0.33091 59 Ru -0.00062 -0.00452 0.02451 60 Ru -0.00009 -0.04787 -0.27496 61 Ru -0.00476 -0.47103 0.08520 62 Ru -0.00001 -0.00007 1.65020 63 Ru -0.00023 -0.00233 -2.44610 64 Ru -0.00176 0.00077 0.46788 65 Ru 0.00075 -0.04499 -0.32968 66 Ru 0.00021 0.00030 -0.00091 67 Ru -0.00054 0.04604 -0.27627 68 O -0.01496 -0.17423 0.19241 69 O -0.00498 0.16564 0.20631 70 O 0.07438 0.00332 0.03326 71 Ni -0.00158 -0.06207 0.00690 72 Ni -0.00162 0.06930 0.00643 73 Ni -0.00296 0.00558 -0.25718 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197185 -0.007599 20.163420 ( 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 -0.001851 0.007464 23.362361 ( 0.0000, 0.0000, 0.0000) 9 O 3.195875 0.003050 22.715311 ( 0.0000, 0.0000, 0.0000) 10 O 1.245728 1.551155 21.416744 ( 0.0000, 0.0000, 0.0000) 11 O 5.147837 1.551224 21.416875 ( 0.0000, 0.0000, 0.0000) 12 O -0.010817 0.085906 25.826894 ( 0.0000, 0.0000, 0.0000) 13 O 4.409052 1.554090 24.655161 ( 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 3.196925 3.113492 20.163620 ( 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 -0.001306 3.094229 23.361509 ( 0.0000, 0.0000, 0.0000) 23 O 3.194633 3.102031 22.711831 ( 0.0000, 0.0000, 0.0000) 24 O 1.240303 4.650689 21.411422 ( 0.0000, 0.0000, 0.0000) 25 O 5.152188 4.650065 21.411679 ( 0.0000, 0.0000, 0.0000) 26 O -0.010862 3.022236 25.824801 ( 0.0000, 0.0000, 0.0000) 27 O 4.392832 4.697294 24.647482 ( 0.0000, 0.0000, 0.0000) 28 O 1.993625 4.697357 24.646580 ( 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 3.196544 6.216730 20.173745 ( 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 -0.003270 6.215336 23.309478 ( 0.0000, 0.0000, 0.0000) 38 O 3.195940 6.216612 22.555515 ( 0.0000, 0.0000, 0.0000) 39 O 1.240529 7.781608 21.411893 ( 0.0000, 0.0000, 0.0000) 40 O 5.152440 7.782122 21.411944 ( 0.0000, 0.0000, 0.0000) 41 O -0.002997 6.215403 25.717734 ( 0.0000, 0.0000, 0.0000) 42 O 4.393169 7.733254 24.652089 ( 0.0000, 0.0000, 0.0000) 43 O 1.994542 7.733850 24.652669 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001009 -0.003786 21.442212 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196692 1.552222 21.461678 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194180 -0.096620 24.903293 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003993 1.552791 24.750096 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001093 3.108693 21.441605 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196120 4.632930 21.445413 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193316 3.202092 24.902554 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001437 6.215892 21.450666 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196467 7.799822 21.446285 ( 0.0000, 0.0000, 0.0000) 68 O 3.191642 3.102664 26.576853 ( 0.0000, 0.0000, 0.0000) 69 O 3.197398 0.009569 26.577631 ( 0.0000, 0.0000, 0.0000) 70 O 1.977353 1.552602 24.657621 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003558 7.744081 24.587132 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003707 4.685981 24.585632 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193842 6.215747 24.496876 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:53:12 -2.16 +inf -518.827559 3 1 +2.4138 iter: 2 12:54:17 -3.00 -2.91 -518.893354 3 1 +2.5784 iter: 3 12:55:22 -3.35 -2.62 -519.272372 3 1 +2.5651 iter: 4 12:56:27 -3.45 -2.28 -518.847887 3 1 +2.6094 iter: 5 12:57:32 -3.93 -2.73 -518.827860 3 1 +2.6637 iter: 6 12:58:36 -4.22 -2.85 -518.809076 3 1 +2.7394 iter: 7 12:59:41 -4.30 -3.07 -518.793673 3 1 +2.7026 iter: 8 13:00:46 -4.03 -3.05 -518.866812 3 1 +2.6070 iter: 9 13:01:51 -3.69 -2.61 -518.818733 3 1 +2.5013 iter: 10 13:02:56 -4.14 -3.20 -518.810580 3 1 +2.4397 iter: 11 13:04:01 -4.33 -3.31 -518.811101 3 1 +2.4405 iter: 12 13:05:05 -4.67 -3.47 -518.809200 2 1 +2.4368 iter: 13 13:06:10 -5.10 -3.51 -518.811558 3 1 +2.4475 iter: 14 13:07:15 -4.81 -3.38 -518.815749 3 1 +2.4870 iter: 15 13:08:20 -4.90 -3.06 -518.808514 3 1 +2.4695 iter: 16 13:09:25 -5.43 -3.70 -518.807595 2 1 +2.4788 iter: 17 13:10:31 -5.57 -3.87 -518.808312 2 1 +2.4917 iter: 18 13:11:36 -5.85 -3.72 -518.806393 2 1 +2.4932 iter: 19 13:12:40 -5.99 -3.87 -518.805653 2 1 +2.4924 iter: 20 13:13:45 -6.23 -3.70 -518.806130 2 1 +2.5026 iter: 21 13:14:50 -6.09 -3.78 -518.805847 2 1 +2.5074 iter: 22 13:15:55 -6.31 -3.66 -518.806045 2 1 +2.5095 iter: 23 13:17:00 -5.28 -3.58 -518.809073 2 1 +2.5397 iter: 24 13:18:05 -5.13 -3.62 -518.828904 3 1 +2.6134 iter: 25 13:19:09 -4.64 -3.05 -518.822101 3 1 +2.6701 iter: 26 13:20:14 -4.56 -3.16 -518.816930 3 1 +2.7288 iter: 27 13:21:19 -4.57 -3.26 -518.822899 2 1 +2.7906 iter: 28 13:22:24 -4.63 -3.19 -518.832092 2 1 +2.8551 iter: 29 13:23:29 -4.70 -3.12 -518.828047 2 1 +2.9001 iter: 30 13:24:33 -4.87 -3.09 -518.843478 3 1 +2.9528 iter: 31 13:25:38 -4.92 -3.05 -518.842816 3 1 +2.9681 iter: 32 13:26:43 -4.82 -3.05 -518.830577 2 1 +2.9778 iter: 33 13:27:48 -4.19 -3.06 -518.900641 3 1 +3.0011 iter: 34 13:28:53 -3.59 -2.90 -519.743226 3 1 +2.6104 iter: 35 13:29:57 -2.89 -2.15 -518.725328 3 1 +2.5785 iter: 36 13:31:02 -3.23 -2.77 -518.799311 3 1 +2.4543 iter: 37 13:32:07 -3.22 -3.10 -518.812636 2 1 +2.3804 iter: 38 13:33:12 -3.28 -3.34 -518.806225 2 1 +2.3883 iter: 39 13:34:17 -3.62 -3.51 -518.812832 3 1 +2.4921 iter: 40 13:35:22 -4.35 -3.36 -518.822576 3 1 +2.4733 iter: 41 13:36:26 -4.58 -3.09 -518.804290 3 1 +2.4805 iter: 42 13:37:31 -5.20 -3.52 -518.806017 3 1 +2.4909 iter: 43 13:38:36 -5.85 -3.82 -518.806530 2 1 +2.4898 iter: 44 13:39:40 -5.90 -3.97 -518.806711 2 1 +2.4813 iter: 45 13:40:45 -6.39 -4.32 -518.807046 2 1 +2.4789 iter: 46 13:41:50 -6.26 -4.34 -518.807921 2 1 +2.4814 iter: 47 13:42:55 -6.25 -3.84 -518.806226 2 1 +2.4807 iter: 48 13:44:00 -6.59 -4.13 -518.807122 2 1 +2.4870 iter: 49 13:45:04 -6.73 -4.42 -518.806712 2 1 +2.4824 iter: 50 13:46:09 -6.46 -4.41 -518.806854 2 1 +2.4787 iter: 51 13:47:14 -6.87 -4.61 -518.806982 2 1 +2.4759 iter: 52 13:48:18 -6.92 -4.63 -518.807024 2 1 +2.4764 iter: 53 13:49:23 -7.66 -4.71 -518.807188 2 1 +2.4763 Converged after 53 iterations. Dipole moment: (-56.714052, -49.582076, -0.413851) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.476568) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003797) 1 O ( 0.000000, 0.000000, 0.026059) 2 O ( 0.000000, 0.000000, -0.009314) 3 O ( 0.000000, 0.000000, -0.009313) 4 O ( 0.000000, 0.000000, -0.011091) 5 O ( 0.000000, 0.000000, -0.008008) 6 O ( 0.000000, 0.000000, -0.000242) 7 O ( 0.000000, 0.000000, -0.000250) 8 O ( 0.000000, 0.000000, 0.027945) 9 O ( 0.000000, 0.000000, 0.008357) 10 O ( 0.000000, 0.000000, 0.004366) 11 O ( 0.000000, 0.000000, 0.004267) 12 O ( 0.000000, 0.000000, -0.187719) 13 O ( 0.000000, 0.000000, -0.014435) 14 O ( 0.000000, 0.000000, 0.003805) 15 O ( 0.000000, 0.000000, 0.026029) 16 O ( 0.000000, 0.000000, -0.007404) 17 O ( 0.000000, 0.000000, -0.007402) 18 O ( 0.000000, 0.000000, -0.010703) 19 O ( 0.000000, 0.000000, -0.008041) 20 O ( 0.000000, 0.000000, -0.000513) 21 O ( 0.000000, 0.000000, -0.000524) 22 O ( 0.000000, 0.000000, 0.027746) 23 O ( 0.000000, 0.000000, 0.008406) 24 O ( 0.000000, 0.000000, 0.000862) 25 O ( 0.000000, 0.000000, 0.000929) 26 O ( 0.000000, 0.000000, -0.187526) 27 O ( 0.000000, 0.000000, 0.025198) 28 O ( 0.000000, 0.000000, 0.025211) 29 O ( 0.000000, 0.000000, 0.003322) 30 O ( 0.000000, 0.000000, 0.025290) 31 O ( 0.000000, 0.000000, -0.007428) 32 O ( 0.000000, 0.000000, -0.007428) 33 O ( 0.000000, 0.000000, -0.009084) 34 O ( 0.000000, 0.000000, 0.001390) 35 O ( 0.000000, 0.000000, -0.000520) 36 O ( 0.000000, 0.000000, -0.000527) 37 O ( 0.000000, 0.000000, 0.039913) 38 O ( 0.000000, 0.000000, 0.036198) 39 O ( 0.000000, 0.000000, 0.000891) 40 O ( 0.000000, 0.000000, 0.000958) 41 O ( 0.000000, 0.000000, 0.200827) 42 O ( 0.000000, 0.000000, 0.025609) 43 O ( 0.000000, 0.000000, 0.025627) 44 O ( 0.000000, 0.000000, 0.138198) 45 O ( 0.000000, 0.000000, 0.138076) 46 O ( 0.000000, 0.000000, 0.135187) 47 Ru ( 0.000000, 0.000000, -0.132565) 48 Ru ( 0.000000, 0.000000, 0.575047) 49 Ru ( 0.000000, 0.000000, -0.068686) 50 Ru ( 0.000000, 0.000000, -0.000956) 51 Ru ( 0.000000, 0.000000, 0.100698) 52 Ru ( 0.000000, 0.000000, -0.017876) 53 Ru ( 0.000000, 0.000000, -0.010691) 54 Ru ( 0.000000, 0.000000, -0.964961) 55 Ru ( 0.000000, 0.000000, -0.131759) 56 Ru ( 0.000000, 0.000000, 0.554020) 57 Ru ( 0.000000, 0.000000, -0.068935) 58 Ru ( 0.000000, 0.000000, 0.017270) 59 Ru ( 0.000000, 0.000000, 0.099350) 60 Ru ( 0.000000, 0.000000, -0.057756) 61 Ru ( 0.000000, 0.000000, -0.011184) 62 Ru ( 0.000000, 0.000000, -0.081217) 63 Ru ( 0.000000, 0.000000, 0.554499) 64 Ru ( 0.000000, 0.000000, -0.070078) 65 Ru ( 0.000000, 0.000000, 0.017421) 66 Ru ( 0.000000, 0.000000, -0.056606) 67 Ru ( 0.000000, 0.000000, -0.060636) 68 O ( 0.000000, 0.000000, -0.032630) 69 O ( 0.000000, 0.000000, -0.032663) 70 O ( 0.000000, 0.000000, -0.014659) 71 Ni ( 0.000000, 0.000000, 0.548272) 72 Ni ( 0.000000, 0.000000, 0.538833) 73 Ni ( 0.000000, 0.000000, 0.671352) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +385.487506 Potential: -541.097733 External: +0.000000 XC: -386.846636 Entropy (-ST): -1.602915 Local: +24.451133 -------------------------- Free energy: -519.608645 Extrapolated: -518.807188 Dipole-layer corrected work functions: 5.650565, 6.906152 eV Spin contamination: 2.804204 electrons Fermi level: -6.27836 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.46213 0.28756 -6.30464 0.18844 0 341 -6.36894 0.23738 -6.22611 0.12409 0 342 -6.34345 0.21907 -6.20250 0.10632 0 343 -6.27573 0.16448 -6.17342 0.08645 1 340 -6.43193 0.27428 -6.27469 0.16361 1 341 -6.41687 0.26660 -6.22686 0.12468 1 342 -6.32347 0.20363 -6.18641 0.09502 1 343 -6.30070 0.18521 -6.15665 0.07615 No gap Forces in eV/Ang: 0 O -0.00022 0.01654 -0.36860 1 O 0.00018 -0.00568 0.40856 2 O -0.47444 -0.00014 -0.67255 3 O 0.47445 -0.00012 -0.67244 4 O -0.00012 0.08306 -0.01526 5 O -0.00172 0.09752 0.42863 6 O -0.01139 -0.00086 -0.05303 7 O 0.01106 -0.00115 -0.05460 8 O -0.00212 -0.00373 0.01631 9 O 0.00039 -0.03355 0.04191 10 O 0.00154 0.00006 0.01089 11 O -0.00421 -0.00005 0.01099 12 O 0.00300 0.03504 0.05761 13 O -0.05124 0.00230 0.02446 14 O -0.00021 -0.01808 -0.36841 15 O 0.00035 0.00738 0.40800 16 O -0.47313 -0.00185 -0.67047 17 O 0.47319 -0.00183 -0.67042 18 O 0.00045 -0.08229 -0.01246 19 O -0.00219 -0.11091 0.42878 20 O -0.04477 0.00718 -0.05716 21 O 0.04436 0.00685 -0.05921 22 O -0.00178 0.01456 0.01548 23 O 0.00014 0.04228 0.04543 24 O 0.01485 0.00280 -0.00536 25 O -0.01476 0.00293 -0.00255 26 O 0.00747 -0.03461 0.07003 27 O 0.03740 -0.01167 -0.06393 28 O -0.03081 -0.01477 -0.06257 29 O -0.00001 -0.00077 -0.34886 30 O 0.00062 -0.00034 0.42376 31 O -0.47317 0.00193 -0.67056 32 O 0.47321 0.00187 -0.67053 33 O -0.00335 -0.00194 -0.10484 34 O -0.00343 -0.00295 0.47528 35 O -0.04351 -0.00909 -0.05899 36 O 0.04329 -0.00849 -0.06063 37 O 0.00159 0.00455 0.00920 38 O 0.00805 -0.00127 -0.03208 39 O 0.01407 -0.00268 -0.00770 40 O -0.01462 -0.00308 -0.00553 41 O -0.00073 0.00212 0.00053 42 O 0.03274 0.00901 -0.05635 43 O -0.03827 0.01165 -0.05353 44 O 0.00008 0.00635 1.50318 45 O 0.00007 -0.00614 1.50303 46 O 0.00009 0.00048 1.51894 47 Ru -0.00003 0.00252 1.66388 48 Ru -0.00023 0.00045 -2.44983 49 Ru -0.00071 -0.02546 0.30612 50 Ru 0.00071 0.00079 -0.30796 51 Ru -0.00088 -0.00115 0.02233 52 Ru -0.00107 0.00155 0.03685 53 Ru -0.00463 0.27668 0.10913 54 Ru -0.00443 0.00305 0.02468 55 Ru -0.00002 -0.00250 1.66362 56 Ru -0.00041 0.00283 -2.44111 57 Ru -0.00104 0.01736 0.30721 58 Ru 0.00111 0.04724 -0.32934 59 Ru -0.00066 0.00233 0.02504 60 Ru 0.00056 -0.01444 -0.16098 61 Ru -0.00151 -0.27158 0.09421 62 Ru -0.00002 -0.00006 1.65201 63 Ru -0.00026 -0.00357 -2.44187 64 Ru -0.00210 0.00069 0.43764 65 Ru 0.00082 -0.04454 -0.32832 66 Ru 0.00016 0.00038 0.00862 67 Ru 0.00018 0.01336 -0.16237 68 O 0.01099 -0.13047 0.11165 69 O -0.00379 0.12771 0.09497 70 O 0.05190 0.00374 0.03209 71 Ni -0.00191 -0.04333 0.00612 72 Ni -0.00071 0.04743 0.00530 73 Ni -0.00364 -0.00252 0.08701 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197177 -0.005741 20.162961 ( 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 -0.001910 0.007121 23.362889 ( 0.0000, 0.0000, 0.0000) 9 O 3.195863 0.002035 22.716269 ( 0.0000, 0.0000, 0.0000) 10 O 1.245854 1.551164 21.416998 ( 0.0000, 0.0000, 0.0000) 11 O 5.147622 1.551223 21.417140 ( 0.0000, 0.0000, 0.0000) 12 O -0.010903 0.087334 25.829170 ( 0.0000, 0.0000, 0.0000) 13 O 4.407651 1.554168 24.655661 ( 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 3.196937 3.111640 20.163187 ( 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 -0.001340 3.094860 23.362062 ( 0.0000, 0.0000, 0.0000) 23 O 3.194630 3.103292 22.712939 ( 0.0000, 0.0000, 0.0000) 24 O 1.240575 4.650774 21.411353 ( 0.0000, 0.0000, 0.0000) 25 O 5.151917 4.650166 21.411725 ( 0.0000, 0.0000, 0.0000) 26 O -0.010815 3.020863 25.827316 ( 0.0000, 0.0000, 0.0000) 27 O 4.393384 4.696917 24.648270 ( 0.0000, 0.0000, 0.0000) 28 O 1.993284 4.696926 24.647446 ( 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 3.196441 6.216682 20.170866 ( 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 -0.003220 6.215476 23.309990 ( 0.0000, 0.0000, 0.0000) 38 O 3.196150 6.216598 22.552613 ( 0.0000, 0.0000, 0.0000) 39 O 1.240785 7.781524 21.411725 ( 0.0000, 0.0000, 0.0000) 40 O 5.152164 7.782020 21.411870 ( 0.0000, 0.0000, 0.0000) 41 O -0.002993 6.215500 25.718125 ( 0.0000, 0.0000, 0.0000) 42 O 4.393590 7.733559 24.653050 ( 0.0000, 0.0000, 0.0000) 43 O 1.993994 7.734175 24.653783 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001036 -0.003819 21.442951 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196657 1.552277 21.462855 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194040 -0.091118 24.907719 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004139 1.552868 24.751023 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001116 3.108755 21.442441 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196128 4.631892 21.441130 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193254 3.196865 24.906756 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001436 6.215907 21.451057 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196462 7.800814 21.441952 ( 0.0000, 0.0000, 0.0000) 68 O 3.191741 3.097235 26.581153 ( 0.0000, 0.0000, 0.0000) 69 O 3.197245 0.014896 26.581635 ( 0.0000, 0.0000, 0.0000) 70 O 1.978660 1.552718 24.658303 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003612 7.743246 24.587687 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003738 4.686995 24.586172 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193761 6.215813 24.483918 ( 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 13:51:43 -2.73 +inf -518.993317 3 1 +2.4608 iter: 2 13:52:48 -2.17 -2.43 -540.005318 3 1 +1.5420 iter: 3 13:53:53 -2.31 -1.47 -519.049858 4 1 +1.8873 iter: 4 13:54:57 -2.89 -2.33 -518.766528 3 1 +2.2517 iter: 5 13:56:02 -3.27 -3.00 -518.798118 3 1 +2.3517 iter: 6 13:57:07 -3.62 -3.23 -518.813418 3 1 +2.4643 iter: 7 13:58:12 -4.04 -3.40 -518.820242 3 1 +2.5140 iter: 8 13:59:17 -4.09 -3.31 -518.845242 3 1 +2.4885 iter: 9 14:00:21 -4.28 -2.77 -518.816279 2 1 +2.4716 iter: 10 14:01:26 -5.04 -3.56 -518.814089 2 1 +2.4542 iter: 11 14:02:31 -5.37 -3.45 -518.813096 2 1 +2.4374 iter: 12 14:03:36 -5.71 -3.53 -518.813682 3 1 +2.4427 iter: 13 14:04:40 -5.85 -3.59 -518.812437 3 1 +2.4321 iter: 14 14:05:45 -5.75 -3.61 -518.814295 3 1 +2.4619 iter: 15 14:06:50 -5.60 -3.71 -518.812448 2 1 +2.4742 iter: 16 14:07:55 -5.85 -3.71 -518.813868 2 1 +2.4856 iter: 17 14:09:00 -5.89 -3.74 -518.813033 2 1 +2.4943 iter: 18 14:10:04 -6.00 -3.79 -518.814495 2 1 +2.5150 iter: 19 14:11:09 -5.69 -3.60 -518.812974 2 1 +2.5267 iter: 20 14:12:14 -5.76 -3.71 -518.813129 2 1 +2.5363 iter: 21 14:13:18 -5.69 -3.66 -518.811707 2 1 +2.5347 iter: 22 14:14:23 -5.92 -3.77 -518.810848 3 1 +2.5183 iter: 23 14:15:28 -5.76 -3.85 -518.811666 2 1 +2.5108 iter: 24 14:16:33 -5.64 -4.11 -518.811785 2 1 +2.4874 iter: 25 14:17:38 -5.58 -3.95 -518.812965 2 1 +2.4691 iter: 26 14:18:43 -5.60 -4.01 -518.814043 2 1 +2.4517 iter: 27 14:19:47 -5.61 -3.92 -518.815448 2 1 +2.4301 iter: 28 14:20:52 -5.50 -3.76 -518.816033 2 1 +2.4149 iter: 29 14:21:57 -5.53 -3.74 -518.816597 2 1 +2.4072 iter: 30 14:23:02 -5.67 -3.73 -518.816068 2 1 +2.4061 iter: 31 14:24:06 -5.83 -3.74 -518.818110 2 1 +2.3970 iter: 32 14:25:11 -5.56 -3.54 -518.818876 2 1 +2.3925 iter: 33 14:26:16 -5.15 -3.41 -518.816958 3 1 +2.4189 iter: 34 14:27:21 -4.77 -3.51 -518.815708 3 1 +2.4300 iter: 35 14:28:26 -5.02 -3.18 -518.814135 2 1 +2.4602 iter: 36 14:29:31 -4.99 -3.79 -518.813678 2 1 +2.4719 iter: 37 14:30:36 -4.99 -4.05 -518.813234 2 1 +2.4720 iter: 38 14:31:40 -5.43 -3.96 -518.813358 2 1 +2.4634 iter: 39 14:32:45 -6.14 -4.23 -518.812553 2 1 +2.4551 iter: 40 14:33:50 -6.49 -3.89 -518.813504 2 1 +2.4577 iter: 41 14:34:55 -6.21 -4.15 -518.813209 2 1 +2.4666 iter: 42 14:36:00 -6.02 -4.15 -518.812980 2 1 +2.4756 iter: 43 14:37:05 -6.25 -4.65 -518.812984 2 1 +2.4808 iter: 44 14:38:09 -6.44 -4.68 -518.812928 2 1 +2.4834 iter: 45 14:39:14 -6.78 -4.60 -518.813153 2 1 +2.4856 iter: 46 14:40:18 -7.21 -4.51 -518.812803 2 1 +2.4866 iter: 47 14:41:23 -7.36 -4.59 -518.812832 2 1 +2.4891 iter: 48 14:42:29 -7.11 -4.49 -518.812747 2 1 +2.4904 iter: 49 14:43:34 -7.42 -4.59 -518.812754 2 1 +2.4907 Converged after 49 iterations. Dipole moment: (-56.698647, -50.442363, -0.413687) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.487093) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003759) 1 O ( 0.000000, 0.000000, 0.025919) 2 O ( 0.000000, 0.000000, -0.009224) 3 O ( 0.000000, 0.000000, -0.009223) 4 O ( 0.000000, 0.000000, -0.011038) 5 O ( 0.000000, 0.000000, -0.007824) 6 O ( 0.000000, 0.000000, -0.000246) 7 O ( 0.000000, 0.000000, -0.000255) 8 O ( 0.000000, 0.000000, 0.027230) 9 O ( 0.000000, 0.000000, 0.008243) 10 O ( 0.000000, 0.000000, 0.004532) 11 O ( 0.000000, 0.000000, 0.004440) 12 O ( 0.000000, 0.000000, -0.191474) 13 O ( 0.000000, 0.000000, -0.013899) 14 O ( 0.000000, 0.000000, 0.003767) 15 O ( 0.000000, 0.000000, 0.025890) 16 O ( 0.000000, 0.000000, -0.007268) 17 O ( 0.000000, 0.000000, -0.007267) 18 O ( 0.000000, 0.000000, -0.010660) 19 O ( 0.000000, 0.000000, -0.007858) 20 O ( 0.000000, 0.000000, -0.000537) 21 O ( 0.000000, 0.000000, -0.000547) 22 O ( 0.000000, 0.000000, 0.027048) 23 O ( 0.000000, 0.000000, 0.008302) 24 O ( 0.000000, 0.000000, 0.000822) 25 O ( 0.000000, 0.000000, 0.000891) 26 O ( 0.000000, 0.000000, -0.191265) 27 O ( 0.000000, 0.000000, 0.025602) 28 O ( 0.000000, 0.000000, 0.025594) 29 O ( 0.000000, 0.000000, 0.003249) 30 O ( 0.000000, 0.000000, 0.025192) 31 O ( 0.000000, 0.000000, -0.007292) 32 O ( 0.000000, 0.000000, -0.007291) 33 O ( 0.000000, 0.000000, -0.008936) 34 O ( 0.000000, 0.000000, 0.001549) 35 O ( 0.000000, 0.000000, -0.000543) 36 O ( 0.000000, 0.000000, -0.000550) 37 O ( 0.000000, 0.000000, 0.039922) 38 O ( 0.000000, 0.000000, 0.037007) 39 O ( 0.000000, 0.000000, 0.000852) 40 O ( 0.000000, 0.000000, 0.000921) 41 O ( 0.000000, 0.000000, 0.205666) 42 O ( 0.000000, 0.000000, 0.025959) 43 O ( 0.000000, 0.000000, 0.025977) 44 O ( 0.000000, 0.000000, 0.138815) 45 O ( 0.000000, 0.000000, 0.138700) 46 O ( 0.000000, 0.000000, 0.135937) 47 Ru ( 0.000000, 0.000000, -0.132619) 48 Ru ( 0.000000, 0.000000, 0.577091) 49 Ru ( 0.000000, 0.000000, -0.068543) 50 Ru ( 0.000000, 0.000000, -0.002583) 51 Ru ( 0.000000, 0.000000, 0.104084) 52 Ru ( 0.000000, 0.000000, -0.018443) 53 Ru ( 0.000000, 0.000000, -0.011297) 54 Ru ( 0.000000, 0.000000, -0.973846) 55 Ru ( 0.000000, 0.000000, -0.131827) 56 Ru ( 0.000000, 0.000000, 0.556830) 57 Ru ( 0.000000, 0.000000, -0.068797) 58 Ru ( 0.000000, 0.000000, 0.016601) 59 Ru ( 0.000000, 0.000000, 0.102703) 60 Ru ( 0.000000, 0.000000, -0.059748) 61 Ru ( 0.000000, 0.000000, -0.011782) 62 Ru ( 0.000000, 0.000000, -0.080203) 63 Ru ( 0.000000, 0.000000, 0.557282) 64 Ru ( 0.000000, 0.000000, -0.069536) 65 Ru ( 0.000000, 0.000000, 0.016748) 66 Ru ( 0.000000, 0.000000, -0.058028) 67 Ru ( 0.000000, 0.000000, -0.062657) 68 O ( 0.000000, 0.000000, -0.032464) 69 O ( 0.000000, 0.000000, -0.032436) 70 O ( 0.000000, 0.000000, -0.014099) 71 Ni ( 0.000000, 0.000000, 0.545623) 72 Ni ( 0.000000, 0.000000, 0.536678) 73 Ni ( 0.000000, 0.000000, 0.680778) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +385.126220 Potential: -540.817133 External: +0.000000 XC: -386.775653 Entropy (-ST): -1.603078 Local: +24.455352 -------------------------- Free energy: -519.614293 Extrapolated: -518.812754 Dipole-layer corrected work functions: 5.650710, 6.905800 eV Spin contamination: 2.826911 electrons Fermi level: -6.27825 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.46191 0.28751 -6.30347 0.18757 0 341 -6.36921 0.23763 -6.22622 0.12425 0 342 -6.34352 0.21920 -6.20238 0.10630 0 343 -6.27792 0.16639 -6.17295 0.08621 1 340 -6.43208 0.27440 -6.27418 0.16327 1 341 -6.41761 0.26705 -6.22666 0.12460 1 342 -6.32445 0.20449 -6.18707 0.09554 1 343 -6.29996 0.18468 -6.15562 0.07560 No gap Forces in eV/Ang: 0 O -0.00022 0.01626 -0.36735 1 O 0.00017 -0.00668 0.40622 2 O -0.47537 -0.00013 -0.67260 3 O 0.47538 -0.00011 -0.67249 4 O -0.00011 0.07439 -0.02015 5 O -0.00185 0.09711 0.43516 6 O -0.00974 -0.00084 -0.05548 7 O 0.00941 -0.00111 -0.05702 8 O -0.00239 0.00123 0.01781 9 O 0.00064 -0.02079 0.00981 10 O -0.00227 0.00032 0.01672 11 O 0.00032 0.00032 0.01666 12 O 0.00513 0.02414 0.03672 13 O -0.02580 0.00106 0.02156 14 O -0.00021 -0.01784 -0.36717 15 O 0.00034 0.00829 0.40565 16 O -0.47418 -0.00185 -0.67067 17 O 0.47424 -0.00183 -0.67061 18 O 0.00051 -0.06880 -0.01679 19 O -0.00233 -0.11038 0.43599 20 O -0.04428 0.00527 -0.05630 21 O 0.04386 0.00481 -0.05853 22 O -0.00186 0.00862 0.01741 23 O 0.00216 0.02978 0.01356 24 O 0.00874 0.00090 -0.01079 25 O -0.00898 0.00059 -0.00944 26 O 0.00919 -0.02479 0.04630 27 O 0.00862 -0.05144 -0.05086 28 O -0.00581 -0.05229 -0.04984 29 O -0.00003 -0.00075 -0.34766 30 O 0.00071 -0.00033 0.41682 31 O -0.47422 0.00193 -0.67076 32 O 0.47427 0.00187 -0.67073 33 O -0.00066 -0.00078 -0.09657 34 O -0.00359 -0.00318 0.47861 35 O -0.04309 -0.00721 -0.05805 36 O 0.04285 -0.00652 -0.05988 37 O 0.00247 0.00370 -0.00931 38 O 0.00706 -0.00184 -0.08091 39 O 0.00775 -0.00045 -0.01231 40 O -0.00839 -0.00049 -0.01143 41 O -0.00069 0.00110 0.01766 42 O 0.00417 0.05306 -0.04358 43 O -0.01054 0.05425 -0.04171 44 O 0.00008 0.00689 1.51052 45 O 0.00007 -0.00667 1.51039 46 O 0.00009 0.00045 1.52608 47 Ru -0.00003 0.00229 1.66421 48 Ru -0.00021 0.00043 -2.45196 49 Ru -0.00066 -0.01678 0.29626 50 Ru 0.00072 0.00092 -0.30343 51 Ru -0.00084 -0.00480 0.02062 52 Ru -0.00115 0.00131 0.04594 53 Ru -0.00276 0.09154 0.05411 54 Ru -0.00251 0.00463 0.01428 55 Ru -0.00002 -0.00229 1.66394 56 Ru -0.00043 0.00357 -2.44257 57 Ru -0.00097 0.00897 0.29747 58 Ru 0.00112 0.04697 -0.32711 59 Ru -0.00062 0.00596 0.02172 60 Ru 0.00059 -0.00292 -0.08389 61 Ru 0.00127 -0.09291 0.06273 62 Ru -0.00002 -0.00006 1.65289 63 Ru -0.00029 -0.00426 -2.44332 64 Ru -0.00239 0.00061 0.40912 65 Ru 0.00085 -0.04437 -0.32628 66 Ru 0.00011 0.00036 0.01035 67 Ru 0.00031 0.00364 -0.08425 68 O 0.02268 -0.11150 0.07590 69 O -0.00226 0.11816 0.08403 70 O 0.02985 0.00344 0.03325 71 Ni -0.00214 -0.03054 0.01781 72 Ni -0.00023 0.03355 0.01791 73 Ni -0.00267 -0.00377 0.20972 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197172 -0.003156 20.162298 ( 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 -0.001991 0.007027 23.363523 ( 0.0000, 0.0000, 0.0000) 9 O 3.195875 0.001117 22.716943 ( 0.0000, 0.0000, 0.0000) 10 O 1.245845 1.551174 21.417496 ( 0.0000, 0.0000, 0.0000) 11 O 5.147549 1.551230 21.417641 ( 0.0000, 0.0000, 0.0000) 12 O -0.010800 0.088469 25.830967 ( 0.0000, 0.0000, 0.0000) 13 O 4.406397 1.554226 24.656406 ( 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 3.196954 3.109187 20.162617 ( 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 -0.001400 3.095308 23.362690 ( 0.0000, 0.0000, 0.0000) 23 O 3.194676 3.104526 22.713759 ( 0.0000, 0.0000, 0.0000) 24 O 1.240922 4.650831 21.411063 ( 0.0000, 0.0000, 0.0000) 25 O 5.151565 4.650222 21.411513 ( 0.0000, 0.0000, 0.0000) 26 O -0.010561 3.019735 25.829448 ( 0.0000, 0.0000, 0.0000) 27 O 4.393913 4.695557 24.647103 ( 0.0000, 0.0000, 0.0000) 28 O 1.992939 4.695515 24.646330 ( 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 3.196378 6.216640 20.167404 ( 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 -0.003143 6.215620 23.309990 ( 0.0000, 0.0000, 0.0000) 38 O 3.196414 6.216550 22.549681 ( 0.0000, 0.0000, 0.0000) 39 O 1.241101 7.781477 21.411362 ( 0.0000, 0.0000, 0.0000) 40 O 5.151824 7.781965 21.411564 ( 0.0000, 0.0000, 0.0000) 41 O -0.003011 6.215565 25.718658 ( 0.0000, 0.0000, 0.0000) 42 O 4.393955 7.734885 24.652155 ( 0.0000, 0.0000, 0.0000) 43 O 1.993443 7.735544 24.652981 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001068 -0.003947 21.443738 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196615 1.552329 21.464416 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193916 -0.086359 24.910736 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004261 1.553006 24.751747 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001140 3.108922 21.443294 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196146 4.631437 21.437328 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193254 3.192187 24.909847 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001433 6.215922 21.451438 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196468 7.801265 21.438119 ( 0.0000, 0.0000, 0.0000) 68 O 3.192262 3.092472 26.584696 ( 0.0000, 0.0000, 0.0000) 69 O 3.197131 0.019747 26.585231 ( 0.0000, 0.0000, 0.0000) 70 O 1.979979 1.552848 24.659395 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003686 7.742174 24.588282 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003758 4.688209 24.586761 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193664 6.215745 24.484931 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:45:54 -3.01 +inf -518.856526 3 1 +2.3648 iter: 2 14:46:59 -2.83 -2.76 -522.706359 4 1 +2.2225 iter: 3 14:48:04 -2.65 -1.84 -518.884650 3 1 +2.4571 iter: 4 14:49:09 -3.34 -2.43 -518.819013 3 1 +2.4773 iter: 5 14:50:14 -3.92 -3.12 -518.816819 3 1 +2.5092 iter: 6 14:51:18 -4.17 -3.53 -518.815817 3 1 +2.4779 iter: 7 14:52:23 -4.60 -3.33 -518.818922 2 1 +2.4585 iter: 8 14:53:28 -4.92 -3.48 -518.820182 2 1 +2.4382 iter: 9 14:54:33 -5.12 -3.45 -518.821142 2 1 +2.4256 iter: 10 14:55:38 -5.39 -3.63 -518.822988 3 1 +2.4265 iter: 11 14:56:43 -5.55 -3.35 -518.822523 3 1 +2.4084 iter: 12 14:57:47 -5.67 -3.45 -518.822417 2 1 +2.4063 iter: 13 14:58:52 -5.59 -3.52 -518.825797 3 1 +2.3859 iter: 14 14:59:57 -5.43 -3.26 -518.824467 2 1 +2.3857 iter: 15 15:01:02 -5.22 -3.38 -518.822905 2 1 +2.3759 iter: 16 15:02:08 -5.42 -3.48 -518.823899 2 1 +2.3804 iter: 17 15:03:13 -6.20 -3.34 -518.823805 2 1 +2.3823 iter: 18 15:04:17 -4.92 -3.35 -518.820851 2 1 +2.4122 iter: 19 15:05:23 -4.70 -3.18 -518.826010 3 1 +2.5021 iter: 20 15:06:28 -4.53 -3.25 -518.819688 3 1 +2.5133 iter: 21 15:07:33 -4.59 -3.79 -518.818185 3 1 +2.4983 iter: 22 15:08:37 -5.23 -3.94 -518.817751 2 1 +2.4999 iter: 23 15:09:42 -5.73 -3.93 -518.818070 2 1 +2.4897 iter: 24 15:10:47 -6.41 -4.11 -518.817777 2 1 +2.4860 iter: 25 15:11:52 -6.65 -4.22 -518.818249 2 1 +2.4851 iter: 26 15:12:57 -6.98 -4.24 -518.818102 2 1 +2.4811 iter: 27 15:14:02 -6.88 -4.21 -518.818290 2 1 +2.4777 iter: 28 15:15:07 -6.87 -4.19 -518.818391 2 1 +2.4729 iter: 29 15:16:12 -6.92 -4.15 -518.818438 2 1 +2.4694 iter: 30 15:17:17 -6.74 -4.10 -518.818390 2 1 +2.4737 iter: 31 15:18:22 -6.70 -4.20 -518.817798 2 1 +2.4721 iter: 32 15:19:27 -6.65 -4.19 -518.818196 2 1 +2.4786 iter: 33 15:20:32 -6.86 -4.54 -518.817774 2 1 +2.4840 iter: 34 15:21:37 -6.84 -4.44 -518.818128 2 1 +2.4913 iter: 35 15:22:42 -6.70 -4.50 -518.817871 2 1 +2.4946 iter: 36 15:23:47 -6.64 -4.63 -518.817811 2 1 +2.4990 iter: 37 15:24:52 -6.82 -4.55 -518.817724 2 1 +2.5042 iter: 38 15:25:57 -6.81 -4.45 -518.817614 2 1 +2.5080 iter: 39 15:27:02 -6.75 -4.39 -518.817299 2 1 +2.5102 iter: 40 15:28:06 -7.08 -4.20 -518.817673 2 1 +2.5145 iter: 41 15:29:12 -6.95 -4.28 -518.817459 2 1 +2.5160 iter: 42 15:30:17 -7.08 -4.26 -518.817480 2 1 +2.5213 iter: 43 15:31:21 -6.86 -4.18 -518.817345 2 1 +2.5250 iter: 44 15:32:26 -6.80 -4.15 -518.817240 2 1 +2.5276 iter: 45 15:33:31 -6.90 -4.12 -518.817235 2 1 +2.5308 iter: 46 15:34:36 -6.92 -4.09 -518.817364 2 1 +2.5349 iter: 47 15:35:41 -6.58 -4.04 -518.819062 2 1 +2.5448 iter: 48 15:36:46 -6.13 -3.63 -518.817362 2 1 +2.5588 iter: 49 15:37:51 -6.12 -3.86 -518.817050 2 1 +2.5616 iter: 50 15:38:56 -6.36 -3.86 -518.817176 2 1 +2.5679 iter: 51 15:40:01 -6.46 -3.82 -518.817214 2 1 +2.5764 iter: 52 15:41:06 -6.26 -3.78 -518.815591 2 1 +2.5704 iter: 53 15:42:11 -6.01 -3.83 -518.818451 2 1 +2.5617 iter: 54 15:43:17 -6.13 -3.52 -518.815906 2 1 +2.5571 iter: 55 15:44:22 -5.78 -3.84 -518.815775 2 1 +2.5466 iter: 56 15:45:26 -5.25 -3.78 -518.815790 2 1 +2.4943 iter: 57 15:46:32 -5.12 -3.80 -518.818208 2 1 +2.4681 iter: 58 15:47:36 -5.03 -3.82 -518.817601 2 1 +2.4555 iter: 59 15:48:42 -5.02 -3.85 -518.818787 2 1 +2.4678 iter: 60 15:49:47 -5.56 -4.00 -518.817760 2 1 +2.4775 iter: 61 15:50:51 -6.20 -4.09 -518.817829 2 1 +2.4812 iter: 62 15:51:56 -6.52 -4.25 -518.818069 2 1 +2.4873 iter: 63 15:53:01 -6.72 -4.83 -518.817989 2 1 +2.4916 iter: 64 15:54:06 -6.72 -4.78 -518.817842 2 1 +2.4939 iter: 65 15:55:11 -7.11 -4.74 -518.817869 2 1 +2.4991 iter: 66 15:56:16 -6.78 -4.60 -518.817788 2 1 +2.5015 iter: 67 15:57:21 -6.82 -4.55 -518.817766 2 1 +2.5056 iter: 68 15:58:26 -6.95 -4.49 -518.817964 2 1 +2.5107 iter: 69 15:59:31 -6.78 -4.24 -518.817653 2 1 +2.5137 iter: 70 16:00:36 -6.91 -4.32 -518.817849 2 1 +2.5226 iter: 71 16:01:41 -6.64 -4.17 -518.817692 2 1 +2.5269 iter: 72 16:02:45 -6.75 -4.14 -518.817528 2 1 +2.5327 iter: 73 16:03:50 -6.56 -4.08 -518.817217 2 1 +2.5366 iter: 74 16:04:56 -6.58 -4.06 -518.817276 2 1 +2.5415 iter: 75 16:06:00 -6.61 -4.01 -518.817407 2 1 +2.5479 iter: 76 16:07:05 -6.37 -3.95 -518.817425 2 1 +2.5468 iter: 77 16:08:10 -6.53 -3.84 -518.817297 2 1 +2.5566 iter: 78 16:09:15 -6.43 -3.90 -518.817740 2 1 +2.5643 iter: 79 16:10:19 -6.38 -3.82 -518.816867 2 1 +2.5690 iter: 80 16:11:25 -5.88 -3.84 -518.817635 2 1 +2.5994 iter: 81 16:12:29 -5.51 -3.66 -518.819892 3 1 +2.6285 iter: 82 16:13:37 -5.49 -3.37 -518.820994 2 1 +2.6554 iter: 83 16:14:45 -4.29 -3.28 -518.842858 3 1 +2.5123 iter: 84 16:15:49 -4.13 -2.79 -518.819069 3 1 +2.4906 iter: 85 16:16:54 -4.43 -3.82 -518.817402 2 1 +2.4810 iter: 86 16:17:59 -4.88 -3.95 -518.817805 2 1 +2.4831 iter: 87 16:19:04 -5.39 -4.46 -518.817688 2 1 +2.4876 iter: 88 16:20:09 -6.04 -4.65 -518.817791 2 1 +2.4916 iter: 89 16:21:14 -6.49 -4.79 -518.817696 2 1 +2.4942 iter: 90 16:22:19 -6.85 -4.71 -518.817563 2 1 +2.4972 iter: 91 16:23:24 -7.06 -4.66 -518.817524 2 1 +2.5025 iter: 92 16:24:29 -6.94 -4.53 -518.817569 2 1 +2.5084 iter: 93 16:25:34 -6.76 -4.41 -518.817655 2 1 +2.5141 iter: 94 16:26:39 -6.58 -4.29 -518.817557 2 1 +2.5185 iter: 95 16:27:44 -6.31 -4.26 -518.817175 2 1 +2.5140 iter: 96 16:28:48 -6.91 -4.41 -518.817246 2 1 +2.5157 iter: 97 16:29:53 -6.54 -4.38 -518.816986 2 1 +2.5075 iter: 98 16:30:58 -6.33 -4.59 -518.816932 2 1 +2.4967 iter: 99 16:32:03 -6.26 -4.61 -518.817342 2 1 +2.4967 iter: 100 16:33:08 -6.18 -4.83 -518.817481 2 1 +2.4990 iter: 101 16:34:13 -6.94 -5.03 -518.817607 2 1 +2.4982 iter: 102 16:35:18 -7.14 -4.96 -518.817610 2 1 +2.4987 iter: 103 16:36:23 -7.51 -5.08 -518.817572 2 1 +2.4954 Converged after 103 iterations. Dipole moment: (-56.703697, -51.279090, -0.413684) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.492725) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003774) 1 O ( 0.000000, 0.000000, 0.025814) 2 O ( 0.000000, 0.000000, -0.008986) 3 O ( 0.000000, 0.000000, -0.008984) 4 O ( 0.000000, 0.000000, -0.010823) 5 O ( 0.000000, 0.000000, -0.007658) 6 O ( 0.000000, 0.000000, -0.000239) 7 O ( 0.000000, 0.000000, -0.000250) 8 O ( 0.000000, 0.000000, 0.026216) 9 O ( 0.000000, 0.000000, 0.008545) 10 O ( 0.000000, 0.000000, 0.004677) 11 O ( 0.000000, 0.000000, 0.004594) 12 O ( 0.000000, 0.000000, -0.193743) 13 O ( 0.000000, 0.000000, -0.013285) 14 O ( 0.000000, 0.000000, 0.003782) 15 O ( 0.000000, 0.000000, 0.025785) 16 O ( 0.000000, 0.000000, -0.006995) 17 O ( 0.000000, 0.000000, -0.006993) 18 O ( 0.000000, 0.000000, -0.010454) 19 O ( 0.000000, 0.000000, -0.007692) 20 O ( 0.000000, 0.000000, -0.000540) 21 O ( 0.000000, 0.000000, -0.000549) 22 O ( 0.000000, 0.000000, 0.026044) 23 O ( 0.000000, 0.000000, 0.008608) 24 O ( 0.000000, 0.000000, 0.000777) 25 O ( 0.000000, 0.000000, 0.000845) 26 O ( 0.000000, 0.000000, -0.193514) 27 O ( 0.000000, 0.000000, 0.025743) 28 O ( 0.000000, 0.000000, 0.025711) 29 O ( 0.000000, 0.000000, 0.003162) 30 O ( 0.000000, 0.000000, 0.025152) 31 O ( 0.000000, 0.000000, -0.007017) 32 O ( 0.000000, 0.000000, -0.007017) 33 O ( 0.000000, 0.000000, -0.008765) 34 O ( 0.000000, 0.000000, 0.001693) 35 O ( 0.000000, 0.000000, -0.000546) 36 O ( 0.000000, 0.000000, -0.000552) 37 O ( 0.000000, 0.000000, 0.040281) 38 O ( 0.000000, 0.000000, 0.037744) 39 O ( 0.000000, 0.000000, 0.000810) 40 O ( 0.000000, 0.000000, 0.000878) 41 O ( 0.000000, 0.000000, 0.214277) 42 O ( 0.000000, 0.000000, 0.026068) 43 O ( 0.000000, 0.000000, 0.026082) 44 O ( 0.000000, 0.000000, 0.138845) 45 O ( 0.000000, 0.000000, 0.138731) 46 O ( 0.000000, 0.000000, 0.136047) 47 Ru ( 0.000000, 0.000000, -0.130350) 48 Ru ( 0.000000, 0.000000, 0.577221) 49 Ru ( 0.000000, 0.000000, -0.068123) 50 Ru ( 0.000000, 0.000000, -0.004184) 51 Ru ( 0.000000, 0.000000, 0.105170) 52 Ru ( 0.000000, 0.000000, -0.017056) 53 Ru ( 0.000000, 0.000000, -0.012192) 54 Ru ( 0.000000, 0.000000, -0.977965) 55 Ru ( 0.000000, 0.000000, -0.129584) 56 Ru ( 0.000000, 0.000000, 0.557253) 57 Ru ( 0.000000, 0.000000, -0.068383) 58 Ru ( 0.000000, 0.000000, 0.015788) 59 Ru ( 0.000000, 0.000000, 0.103839) 60 Ru ( 0.000000, 0.000000, -0.058292) 61 Ru ( 0.000000, 0.000000, -0.012600) 62 Ru ( 0.000000, 0.000000, -0.077546) 63 Ru ( 0.000000, 0.000000, 0.557687) 64 Ru ( 0.000000, 0.000000, -0.068311) 65 Ru ( 0.000000, 0.000000, 0.015938) 66 Ru ( 0.000000, 0.000000, -0.060968) 67 Ru ( 0.000000, 0.000000, -0.061113) 68 O ( 0.000000, 0.000000, -0.032453) 69 O ( 0.000000, 0.000000, -0.032461) 70 O ( 0.000000, 0.000000, -0.013431) 71 Ni ( 0.000000, 0.000000, 0.544306) 72 Ni ( 0.000000, 0.000000, 0.535716) 73 Ni ( 0.000000, 0.000000, 0.679981) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.563282 Potential: -540.370489 External: +0.000000 XC: -386.666208 Entropy (-ST): -1.602897 Local: +24.457292 -------------------------- Free energy: -519.619020 Extrapolated: -518.817572 Dipole-layer corrected work functions: 5.650838, 6.905920 eV Spin contamination: 2.828588 electrons Fermi level: -6.27838 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.46163 0.28735 -6.30355 0.18753 0 341 -6.36884 0.23730 -6.22641 0.12431 0 342 -6.34384 0.21935 -6.20209 0.10601 0 343 -6.28034 0.16830 -6.17397 0.08679 1 340 -6.43256 0.27458 -6.27380 0.16285 1 341 -6.41774 0.26706 -6.22651 0.12439 1 342 -6.32540 0.20515 -6.18657 0.09511 1 343 -6.30071 0.18520 -6.15533 0.07537 No gap Forces in eV/Ang: 0 O -0.00022 0.01597 -0.36809 1 O 0.00016 -0.00819 0.40518 2 O -0.47579 -0.00014 -0.67287 3 O 0.47580 -0.00012 -0.67276 4 O -0.00002 0.04831 -0.01739 5 O -0.00194 0.09743 0.43842 6 O -0.00747 -0.00074 -0.06038 7 O 0.00713 -0.00099 -0.06187 8 O -0.00266 0.00422 0.01211 9 O 0.00039 -0.00539 -0.02160 10 O -0.00413 0.00051 0.01787 11 O 0.00322 0.00055 0.01791 12 O 0.00608 0.02238 0.02422 13 O -0.00447 0.00019 0.00967 14 O -0.00021 -0.01760 -0.36790 15 O 0.00031 0.00974 0.40462 16 O -0.47445 -0.00174 -0.67097 17 O 0.47452 -0.00171 -0.67090 18 O 0.00074 -0.04041 -0.01478 19 O -0.00240 -0.11066 0.43964 20 O -0.04350 0.00312 -0.05658 21 O 0.04306 0.00261 -0.05886 22 O -0.00187 0.00459 0.01185 23 O 0.00417 0.01310 -0.01916 24 O 0.00172 -0.00209 -0.01492 25 O -0.00206 -0.00257 -0.01475 26 O 0.00919 -0.02289 0.02955 27 O -0.01171 -0.06493 -0.03696 28 O 0.01470 -0.06572 -0.03602 29 O -0.00003 -0.00073 -0.34840 30 O 0.00077 -0.00034 0.41210 31 O -0.47448 0.00181 -0.67106 32 O 0.47453 0.00175 -0.67102 33 O 0.00349 0.00103 -0.07146 34 O -0.00360 -0.00335 0.48011 35 O -0.04236 -0.00509 -0.05820 36 O 0.04209 -0.00436 -0.06010 37 O 0.00234 0.00270 -0.00897 38 O 0.00416 -0.00124 -0.04520 39 O 0.00074 0.00292 -0.01583 40 O -0.00136 0.00319 -0.01585 41 O -0.00055 -0.00004 0.00371 42 O -0.01544 0.06935 -0.03137 43 O 0.01078 0.06825 -0.02930 44 O 0.00007 0.00741 1.50773 45 O 0.00007 -0.00717 1.50761 46 O 0.00009 0.00041 1.52259 47 Ru -0.00002 0.00207 1.66409 48 Ru -0.00019 0.00041 -2.45149 49 Ru -0.00062 -0.00569 0.28951 50 Ru 0.00075 0.00102 -0.29908 51 Ru -0.00086 -0.00494 0.02063 52 Ru -0.00073 0.00187 0.04055 53 Ru -0.00094 -0.02222 0.05052 54 Ru -0.00045 0.00372 0.02815 55 Ru -0.00002 -0.00208 1.66382 56 Ru -0.00044 0.00466 -2.44212 57 Ru -0.00087 -0.00169 0.29104 58 Ru 0.00115 0.04665 -0.32661 59 Ru -0.00066 0.00630 0.02071 60 Ru 0.00086 -0.00266 -0.01340 61 Ru 0.00357 0.01925 0.05171 62 Ru -0.00002 -0.00005 1.65291 63 Ru -0.00031 -0.00532 -2.44291 64 Ru -0.00269 0.00059 0.38413 65 Ru 0.00089 -0.04414 -0.32588 66 Ru -0.00017 0.00059 0.01278 67 Ru 0.00047 0.00443 -0.01525 68 O 0.02249 -0.11332 0.05806 69 O -0.00187 0.12632 0.06121 70 O 0.01085 0.00408 0.02440 71 Ni -0.00225 -0.00263 0.01182 72 Ni -0.00026 0.00606 0.01202 73 Ni -0.00065 -0.00229 0.16020 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197166 0.001255 20.161109 ( 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 -0.002164 0.007031 23.364587 ( 0.0000, 0.0000, 0.0000) 9 O 3.195899 -0.000140 22.717236 ( 0.0000, 0.0000, 0.0000) 10 O 1.245731 1.551200 21.418581 ( 0.0000, 0.0000, 0.0000) 11 O 5.147539 1.551252 21.418731 ( 0.0000, 0.0000, 0.0000) 12 O -0.010504 0.090519 25.833866 ( 0.0000, 0.0000, 0.0000) 13 O 4.404675 1.554305 24.657557 ( 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 3.196997 3.105148 20.161607 ( 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 -0.001525 3.095985 23.363736 ( 0.0000, 0.0000, 0.0000) 23 O 3.194850 3.106366 22.714287 ( 0.0000, 0.0000, 0.0000) 24 O 1.241395 4.650841 21.410311 ( 0.0000, 0.0000, 0.0000) 25 O 5.151078 4.650217 21.410861 ( 0.0000, 0.0000, 0.0000) 26 O -0.009999 3.017682 25.832894 ( 0.0000, 0.0000, 0.0000) 27 O 4.394360 4.692351 24.644451 ( 0.0000, 0.0000, 0.0000) 28 O 1.992836 4.692202 24.643772 ( 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 3.196412 6.216623 20.161305 ( 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 -0.002990 6.215870 23.309864 ( 0.0000, 0.0000, 0.0000) 38 O 3.196842 6.216461 22.545825 ( 0.0000, 0.0000, 0.0000) 39 O 1.241510 7.781504 21.410495 ( 0.0000, 0.0000, 0.0000) 40 O 5.151371 7.781990 21.410768 ( 0.0000, 0.0000, 0.0000) 41 O -0.003049 6.215640 25.719187 ( 0.0000, 0.0000, 0.0000) 42 O 4.394099 7.738152 24.649997 ( 0.0000, 0.0000, 0.0000) 43 O 1.992961 7.738835 24.650998 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001130 -0.004204 21.445262 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196549 1.552451 21.467283 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193738 -0.080215 24.915966 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004419 1.553264 24.753574 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001188 3.109267 21.444903 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196195 4.630694 21.432065 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193354 3.186087 24.915016 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001436 6.215957 21.452218 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196490 7.802052 21.432752 ( 0.0000, 0.0000, 0.0000) 68 O 3.193460 3.083448 26.590778 ( 0.0000, 0.0000, 0.0000) 69 O 3.196934 0.029219 26.591302 ( 0.0000, 0.0000, 0.0000) 70 O 1.981957 1.553126 24.661377 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003837 7.740857 24.589203 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003792 4.689801 24.587675 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193539 6.215615 24.490437 ( 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 16:38:43 -2.62 +inf -518.966954 3 1 +2.4366 iter: 2 16:39:48 -2.23 -2.47 -537.015894 3 1 +1.6903 iter: 3 16:40:52 -2.29 -1.51 -518.785103 4 1 +2.1347 iter: 4 16:41:57 -2.86 -2.61 -518.779913 3 1 +2.3328 iter: 5 16:43:02 -3.27 -3.03 -518.815038 3 1 +2.3487 iter: 6 16:44:07 -3.71 -3.15 -518.828012 3 1 +2.4255 iter: 7 16:45:12 -4.18 -3.04 -518.825875 2 1 +2.4707 iter: 8 16:46:17 -4.65 -3.41 -518.830310 2 1 +2.5172 iter: 9 16:47:22 -4.77 -3.23 -518.830445 2 1 +2.5625 iter: 10 16:48:26 -4.73 -3.23 -518.822474 3 1 +2.5914 iter: 11 16:49:31 -4.94 -3.47 -518.830735 2 1 +2.6447 iter: 12 16:50:36 -4.80 -3.27 -518.832002 2 1 +2.6939 iter: 13 16:51:41 -4.85 -3.24 -518.835795 2 1 +2.7504 iter: 14 16:52:46 -4.68 -3.22 -518.854862 2 1 +2.8358 iter: 15 16:53:50 -4.45 -3.10 -518.866843 2 1 +2.9101 iter: 16 16:54:55 -4.40 -3.03 -518.866261 2 1 +2.9754 iter: 17 16:56:00 -4.74 -3.03 -518.870873 3 1 +3.0021 iter: 18 16:57:04 -4.93 -3.02 -518.882757 2 1 +3.0316 iter: 19 16:58:09 -5.09 -3.00 -518.893674 2 1 +3.0480 iter: 20 16:59:14 -3.84 -2.98 -518.823921 3 1 +2.9810 iter: 21 17:00:18 -4.05 -2.68 -518.809408 3 1 +2.8314 iter: 22 17:01:23 -4.03 -2.81 -518.813562 3 1 +2.7641 iter: 23 17:02:28 -3.93 -2.97 -518.832700 3 1 +2.7371 iter: 24 17:03:33 -4.38 -3.03 -518.839089 2 1 +2.7364 iter: 25 17:04:38 -4.67 -2.98 -518.821561 3 1 +2.6844 iter: 26 17:05:43 -4.45 -3.07 -518.817017 2 1 +2.5854 iter: 27 17:06:47 -3.86 -3.18 -518.838058 3 1 +2.6140 iter: 28 17:07:52 -3.84 -3.03 -518.987944 3 1 +2.4924 iter: 29 17:08:57 -3.55 -2.43 -518.829128 3 1 +2.4681 iter: 30 17:10:02 -4.00 -3.26 -518.827303 2 1 +2.4757 iter: 31 17:11:06 -4.57 -3.35 -518.824364 3 1 +2.5146 iter: 32 17:12:11 -4.96 -3.66 -518.821267 3 1 +2.5218 iter: 33 17:13:16 -5.42 -3.85 -518.822028 2 1 +2.5272 iter: 34 17:14:20 -5.30 -3.75 -518.820359 3 1 +2.5092 iter: 35 17:15:25 -5.62 -3.88 -518.821658 2 1 +2.5038 iter: 36 17:16:30 -5.59 -3.87 -518.820945 2 1 +2.5071 iter: 37 17:17:35 -5.75 -3.75 -518.820900 2 1 +2.5040 iter: 38 17:18:39 -6.14 -4.04 -518.821489 2 1 +2.5119 iter: 39 17:19:44 -6.39 -4.09 -518.820931 2 1 +2.5095 iter: 40 17:20:48 -5.99 -4.13 -518.821262 2 1 +2.5020 iter: 41 17:21:54 -5.93 -4.10 -518.820726 2 1 +2.4991 iter: 42 17:22:59 -6.34 -3.91 -518.821522 2 1 +2.4920 iter: 43 17:24:04 -5.84 -4.00 -518.821273 2 1 +2.5043 iter: 44 17:25:09 -6.15 -4.24 -518.821223 2 1 +2.5120 iter: 45 17:26:14 -6.01 -4.34 -518.821307 2 1 +2.5110 iter: 46 17:27:18 -6.78 -4.45 -518.821115 2 1 +2.5077 iter: 47 17:28:23 -7.01 -4.44 -518.821667 2 1 +2.5075 iter: 48 17:29:27 -7.25 -4.30 -518.821292 2 1 +2.5086 iter: 49 17:30:32 -6.55 -4.46 -518.821411 2 1 +2.5158 iter: 50 17:31:37 -6.80 -4.53 -518.821387 2 1 +2.5220 iter: 51 17:32:42 -6.78 -4.44 -518.821222 2 1 +2.5257 iter: 52 17:33:47 -6.64 -4.32 -518.821060 2 1 +2.5303 iter: 53 17:34:51 -6.62 -4.34 -518.821562 2 1 +2.5362 iter: 54 17:35:56 -6.72 -4.09 -518.821326 2 1 +2.5454 iter: 55 17:37:00 -6.45 -4.09 -518.821091 2 1 +2.5510 iter: 56 17:38:05 -6.29 -4.11 -518.821324 2 1 +2.5549 iter: 57 17:39:10 -6.82 -4.03 -518.820907 2 1 +2.5562 iter: 58 17:40:14 -5.22 -4.04 -518.821371 3 1 +2.5371 iter: 59 17:41:19 -4.80 -3.30 -518.823357 2 1 +2.5390 iter: 60 17:42:24 -5.27 -3.66 -518.821971 2 1 +2.5416 iter: 61 17:43:29 -5.58 -4.00 -518.821552 2 1 +2.5402 iter: 62 17:44:34 -5.85 -4.07 -518.821734 2 1 +2.5306 iter: 63 17:45:38 -5.86 -4.18 -518.821907 2 1 +2.5262 iter: 64 17:46:43 -5.68 -4.52 -518.820841 2 1 +2.5195 iter: 65 17:47:48 -6.29 -3.91 -518.822043 2 1 +2.5169 iter: 66 17:48:52 -6.45 -4.32 -518.821848 2 1 +2.5180 iter: 67 17:49:57 -7.10 -5.05 -518.821753 2 1 +2.5192 iter: 68 17:51:02 -7.65 -5.09 -518.821776 2 1 +2.5198 Converged after 68 iterations. Dipole moment: (-56.727394, -52.685096, -0.412834) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.515021) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003876) 1 O ( 0.000000, 0.000000, 0.025917) 2 O ( 0.000000, 0.000000, -0.009047) 3 O ( 0.000000, 0.000000, -0.009045) 4 O ( 0.000000, 0.000000, -0.011226) 5 O ( 0.000000, 0.000000, -0.007986) 6 O ( 0.000000, 0.000000, -0.000179) 7 O ( 0.000000, 0.000000, -0.000191) 8 O ( 0.000000, 0.000000, 0.027747) 9 O ( 0.000000, 0.000000, 0.008793) 10 O ( 0.000000, 0.000000, 0.004718) 11 O ( 0.000000, 0.000000, 0.004642) 12 O ( 0.000000, 0.000000, -0.196093) 13 O ( 0.000000, 0.000000, -0.012837) 14 O ( 0.000000, 0.000000, 0.003883) 15 O ( 0.000000, 0.000000, 0.025886) 16 O ( 0.000000, 0.000000, -0.007018) 17 O ( 0.000000, 0.000000, -0.007016) 18 O ( 0.000000, 0.000000, -0.010862) 19 O ( 0.000000, 0.000000, -0.008014) 20 O ( 0.000000, 0.000000, -0.000486) 21 O ( 0.000000, 0.000000, -0.000493) 22 O ( 0.000000, 0.000000, 0.027559) 23 O ( 0.000000, 0.000000, 0.008829) 24 O ( 0.000000, 0.000000, 0.000838) 25 O ( 0.000000, 0.000000, 0.000898) 26 O ( 0.000000, 0.000000, -0.195850) 27 O ( 0.000000, 0.000000, 0.025913) 28 O ( 0.000000, 0.000000, 0.025842) 29 O ( 0.000000, 0.000000, 0.003342) 30 O ( 0.000000, 0.000000, 0.025371) 31 O ( 0.000000, 0.000000, -0.007038) 32 O ( 0.000000, 0.000000, -0.007037) 33 O ( 0.000000, 0.000000, -0.008944) 34 O ( 0.000000, 0.000000, 0.001571) 35 O ( 0.000000, 0.000000, -0.000492) 36 O ( 0.000000, 0.000000, -0.000495) 37 O ( 0.000000, 0.000000, 0.041041) 38 O ( 0.000000, 0.000000, 0.039021) 39 O ( 0.000000, 0.000000, 0.000876) 40 O ( 0.000000, 0.000000, 0.000937) 41 O ( 0.000000, 0.000000, 0.209383) 42 O ( 0.000000, 0.000000, 0.026205) 43 O ( 0.000000, 0.000000, 0.026219) 44 O ( 0.000000, 0.000000, 0.138315) 45 O ( 0.000000, 0.000000, 0.138194) 46 O ( 0.000000, 0.000000, 0.135760) 47 Ru ( 0.000000, 0.000000, -0.129220) 48 Ru ( 0.000000, 0.000000, 0.573081) 49 Ru ( 0.000000, 0.000000, -0.067478) 50 Ru ( 0.000000, 0.000000, -0.004824) 51 Ru ( 0.000000, 0.000000, 0.110217) 52 Ru ( 0.000000, 0.000000, -0.024292) 53 Ru ( 0.000000, 0.000000, -0.011779) 54 Ru ( 0.000000, 0.000000, -0.982187) 55 Ru ( 0.000000, 0.000000, -0.128491) 56 Ru ( 0.000000, 0.000000, 0.555864) 57 Ru ( 0.000000, 0.000000, -0.067754) 58 Ru ( 0.000000, 0.000000, 0.015662) 59 Ru ( 0.000000, 0.000000, 0.108920) 60 Ru ( 0.000000, 0.000000, -0.060878) 61 Ru ( 0.000000, 0.000000, -0.012048) 62 Ru ( 0.000000, 0.000000, -0.076362) 63 Ru ( 0.000000, 0.000000, 0.556416) 64 Ru ( 0.000000, 0.000000, -0.067312) 65 Ru ( 0.000000, 0.000000, 0.015789) 66 Ru ( 0.000000, 0.000000, -0.059798) 67 Ru ( 0.000000, 0.000000, -0.063469) 68 O ( 0.000000, 0.000000, -0.032427) 69 O ( 0.000000, 0.000000, -0.032524) 70 O ( 0.000000, 0.000000, -0.012893) 71 Ni ( 0.000000, 0.000000, 0.548990) 72 Ni ( 0.000000, 0.000000, 0.541132) 73 Ni ( 0.000000, 0.000000, 0.700736) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +383.876596 Potential: -539.828092 External: +0.000000 XC: -386.532723 Entropy (-ST): -1.603060 Local: +24.463973 -------------------------- Free energy: -519.623306 Extrapolated: -518.821776 Dipole-layer corrected work functions: 5.651174, 6.903677 eV Spin contamination: 2.842290 electrons Fermi level: -6.27743 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.45935 0.28682 -6.30171 0.18681 0 341 -6.36620 0.23614 -6.22571 0.12451 0 342 -6.34388 0.22009 -6.20165 0.10638 0 343 -6.28558 0.17346 -6.17355 0.08713 1 340 -6.43232 0.27492 -6.27223 0.16234 1 341 -6.41749 0.26743 -6.22477 0.12377 1 342 -6.32537 0.20587 -6.18494 0.09466 1 343 -6.29982 0.18525 -6.15382 0.07504 No gap Forces in eV/Ang: 0 O -0.00021 0.01582 -0.36839 1 O 0.00015 -0.01017 0.40138 2 O -0.47524 -0.00014 -0.67346 3 O 0.47525 -0.00012 -0.67336 4 O 0.00026 -0.00561 -0.00173 5 O -0.00209 0.09775 0.44491 6 O -0.00388 -0.00049 -0.06861 7 O 0.00356 -0.00071 -0.06999 8 O -0.00267 0.00674 0.01002 9 O -0.00050 0.01735 -0.05514 10 O -0.00683 0.00112 0.02055 11 O 0.00803 0.00116 0.02071 12 O 0.00674 0.01183 0.00651 13 O 0.04313 -0.00147 -0.01147 14 O -0.00019 -0.01752 -0.36822 15 O 0.00025 0.01160 0.40078 16 O -0.47414 -0.00180 -0.67158 17 O 0.47421 -0.00177 -0.67151 18 O 0.00052 0.00856 -0.00439 19 O -0.00253 -0.11080 0.44693 20 O -0.04253 -0.00122 -0.05723 21 O 0.04210 -0.00175 -0.05950 22 O -0.00156 -0.00068 0.01022 23 O 0.00527 -0.01669 -0.05574 24 O -0.00820 -0.00430 -0.01709 25 O 0.00813 -0.00483 -0.01893 26 O 0.00862 -0.01183 0.00514 27 O -0.04214 -0.06834 0.00045 28 O 0.04144 -0.07175 0.00046 29 O -0.00005 -0.00069 -0.34860 30 O 0.00079 -0.00038 0.40284 31 O -0.47420 0.00187 -0.67169 32 O 0.47425 0.00181 -0.67164 33 O 0.00881 0.00222 0.02704 34 O -0.00369 -0.00361 0.48290 35 O -0.04150 -0.00074 -0.05860 36 O 0.04121 -0.00003 -0.06057 37 O 0.00215 0.00099 -0.01052 38 O -0.00298 0.00047 -0.03882 39 O -0.00894 0.00616 -0.01705 40 O 0.00849 0.00697 -0.01841 41 O -0.00036 -0.00103 0.00525 42 O -0.04137 0.07800 0.00187 43 O 0.04472 0.07513 0.00422 44 O 0.00006 0.00816 1.50737 45 O 0.00006 -0.00795 1.50728 46 O 0.00009 0.00034 1.52093 47 Ru -0.00002 0.00185 1.66413 48 Ru -0.00015 0.00039 -2.45357 49 Ru -0.00052 0.01209 0.27774 50 Ru 0.00079 0.00110 -0.29286 51 Ru -0.00061 -0.00190 0.01007 52 Ru 0.00001 0.00287 0.01994 53 Ru 0.00347 -0.17452 0.05126 54 Ru 0.00356 0.00205 0.02172 55 Ru -0.00002 -0.00188 1.66386 56 Ru -0.00044 0.00580 -2.44502 57 Ru -0.00066 -0.01840 0.28009 58 Ru 0.00114 0.04592 -0.32630 59 Ru -0.00056 0.00340 0.00817 60 Ru 0.00116 0.01447 0.07423 61 Ru 0.00800 0.17149 0.05410 62 Ru -0.00002 -0.00003 1.65299 63 Ru -0.00033 -0.00640 -2.44594 64 Ru -0.00276 0.00067 0.33449 65 Ru 0.00091 -0.04350 -0.32579 66 Ru -0.00042 0.00065 0.00153 67 Ru 0.00058 -0.01000 0.07158 68 O 0.00825 -0.10541 0.02308 69 O -0.00113 0.09348 0.02274 70 O -0.03809 0.00435 0.00361 71 Ni -0.00191 0.02675 0.01534 72 Ni 0.00041 -0.02192 0.01630 73 Ni 0.00232 0.00076 0.05791 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197170 0.002226 20.160898 ( 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 -0.002243 0.007152 23.364980 ( 0.0000, 0.0000, 0.0000) 9 O 3.195896 -0.000185 22.716631 ( 0.0000, 0.0000, 0.0000) 10 O 1.245605 1.551223 21.419147 ( 0.0000, 0.0000, 0.0000) 11 O 5.147657 1.551275 21.419300 ( 0.0000, 0.0000, 0.0000) 12 O -0.010323 0.091128 25.834587 ( 0.0000, 0.0000, 0.0000) 13 O 4.404883 1.554300 24.657690 ( 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 3.197015 3.104300 20.161397 ( 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 -0.001579 3.096116 23.364123 ( 0.0000, 0.0000, 0.0000) 23 O 3.194968 3.106540 22.713718 ( 0.0000, 0.0000, 0.0000) 24 O 1.241399 4.650790 21.409903 ( 0.0000, 0.0000, 0.0000) 25 O 5.151072 4.650153 21.410444 ( 0.0000, 0.0000, 0.0000) 26 O -0.009728 3.017066 25.833728 ( 0.0000, 0.0000, 0.0000) 27 O 4.393964 4.690790 24.643507 ( 0.0000, 0.0000, 0.0000) 28 O 1.993287 4.690547 24.642852 ( 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 3.196556 6.216652 20.160370 ( 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 -0.002925 6.215942 23.309681 ( 0.0000, 0.0000, 0.0000) 38 O 3.196890 6.216445 22.545010 ( 0.0000, 0.0000, 0.0000) 39 O 1.241489 7.781593 21.410062 ( 0.0000, 0.0000, 0.0000) 40 O 5.151377 7.782092 21.410329 ( 0.0000, 0.0000, 0.0000) 41 O -0.003066 6.215639 25.719345 ( 0.0000, 0.0000, 0.0000) 42 O 4.393651 7.739880 24.649189 ( 0.0000, 0.0000, 0.0000) 43 O 1.993379 7.740538 24.650264 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001153 -0.004265 21.445721 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196534 1.552522 21.468117 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193750 -0.080419 24.917751 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004397 1.553357 24.754282 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001207 3.109372 21.445352 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196223 4.630733 21.431558 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193499 3.186252 24.916818 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001442 6.215973 21.452349 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196503 7.802094 21.432184 ( 0.0000, 0.0000, 0.0000) 68 O 3.193889 3.079969 26.592511 ( 0.0000, 0.0000, 0.0000) 69 O 3.196874 0.032574 26.593006 ( 0.0000, 0.0000, 0.0000) 70 O 1.981882 1.553254 24.661922 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003898 7.740837 24.589607 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003789 4.689956 24.588093 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193546 6.215586 24.494133 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:53:22 -3.69 +inf -518.822568 3 1 +2.4543 iter: 2 17:54:27 -4.00 -3.20 -518.874059 3 1 +2.6676 iter: 3 17:55:33 -4.01 -2.91 -518.871634 3 1 +2.5799 iter: 4 17:56:38 -4.27 -2.69 -518.824423 2 1 +2.5326 iter: 5 17:57:42 -5.15 -3.84 -518.823102 2 1 +2.5129 iter: 6 17:58:47 -5.49 -3.79 -518.823312 2 1 +2.5145 iter: 7 17:59:52 -5.83 -4.01 -518.824095 2 1 +2.5273 iter: 8 18:00:56 -6.24 -4.13 -518.823598 2 1 +2.5313 iter: 9 18:02:01 -6.25 -4.16 -518.824107 2 1 +2.5376 iter: 10 18:03:06 -6.29 -3.90 -518.824314 2 1 +2.5448 iter: 11 18:04:10 -6.12 -3.76 -518.822670 2 1 +2.5446 iter: 12 18:05:15 -6.57 -4.06 -518.822963 2 1 +2.5454 iter: 13 18:06:20 -6.93 -4.07 -518.822950 2 1 +2.5443 iter: 14 18:07:25 -6.94 -4.04 -518.822863 2 1 +2.5451 iter: 15 18:08:29 -6.44 -4.26 -518.822915 2 1 +2.5335 iter: 16 18:09:34 -6.38 -4.29 -518.823582 2 1 +2.5292 iter: 17 18:10:39 -6.42 -4.25 -518.823263 2 1 +2.5229 iter: 18 18:11:44 -6.46 -4.32 -518.823565 2 1 +2.5168 iter: 19 18:12:48 -6.48 -4.25 -518.824002 2 1 +2.5120 iter: 20 18:13:53 -6.36 -4.15 -518.824201 2 1 +2.5016 iter: 21 18:14:58 -6.38 -4.11 -518.824454 2 1 +2.4959 iter: 22 18:16:03 -6.31 -4.06 -518.824921 2 1 +2.4898 iter: 23 18:17:08 -6.32 -4.03 -518.825362 2 1 +2.4868 iter: 24 18:18:12 -6.44 -3.94 -518.825402 2 1 +2.4836 iter: 25 18:19:17 -6.44 -3.91 -518.826086 2 1 +2.4928 iter: 26 18:20:22 -6.38 -3.75 -518.824701 2 1 +2.4969 iter: 27 18:21:27 -5.71 -3.96 -518.823936 2 1 +2.5289 iter: 28 18:22:32 -5.74 -3.64 -518.824405 2 1 +2.5437 iter: 29 18:23:36 -5.70 -4.04 -518.823133 2 1 +2.5417 iter: 30 18:24:41 -5.81 -4.10 -518.823732 2 1 +2.5501 iter: 31 18:25:45 -6.00 -4.22 -518.823101 2 1 +2.5472 iter: 32 18:26:50 -6.03 -4.41 -518.823819 2 1 +2.5420 iter: 33 18:27:55 -6.30 -4.08 -518.823084 2 1 +2.5500 iter: 34 18:29:00 -6.10 -3.83 -518.823424 2 1 +2.5315 iter: 35 18:30:04 -6.36 -4.57 -518.823513 2 1 +2.5252 iter: 36 18:31:09 -6.32 -4.50 -518.823658 2 1 +2.5225 iter: 37 18:32:13 -6.55 -4.52 -518.823637 2 1 +2.5112 iter: 38 18:33:18 -6.29 -4.15 -518.823911 2 1 +2.5042 iter: 39 18:34:23 -6.54 -4.13 -518.824235 2 1 +2.5005 iter: 40 18:35:27 -6.44 -4.14 -518.824377 2 1 +2.4990 iter: 41 18:36:32 -6.93 -4.16 -518.824370 2 1 +2.4978 iter: 42 18:37:36 -7.06 -4.14 -518.824567 2 1 +2.4932 iter: 43 18:38:41 -6.37 -4.07 -518.824533 2 1 +2.5037 iter: 44 18:39:45 -6.34 -4.20 -518.824284 2 1 +2.5125 iter: 45 18:40:50 -6.21 -4.20 -518.823440 2 1 +2.5138 iter: 46 18:41:55 -6.20 -4.18 -518.824217 2 1 +2.5270 iter: 47 18:43:00 -6.20 -4.40 -518.823739 2 1 +2.5258 iter: 48 18:44:04 -6.21 -4.14 -518.823421 2 1 +2.5378 iter: 49 18:45:09 -6.28 -4.43 -518.823525 2 1 +2.5448 iter: 50 18:46:13 -6.65 -4.39 -518.823449 2 1 +2.5514 iter: 51 18:47:18 -6.43 -4.25 -518.823313 2 1 +2.5570 iter: 52 18:48:22 -6.62 -4.26 -518.823332 2 1 +2.5618 iter: 53 18:49:27 -6.49 -4.18 -518.823161 2 1 +2.5645 iter: 54 18:50:32 -6.45 -4.10 -518.822857 2 1 +2.5676 iter: 55 18:51:36 -7.01 -4.18 -518.822810 2 1 +2.5708 iter: 56 18:52:41 -6.60 -4.12 -518.823148 2 1 +2.5783 iter: 57 18:53:46 -6.08 -3.98 -518.822741 2 1 +2.5819 iter: 58 18:54:50 -5.71 -4.06 -518.822751 2 1 +2.5808 iter: 59 18:55:55 -6.40 -4.13 -518.822839 2 1 +2.5761 iter: 60 18:57:00 -6.36 -4.16 -518.823002 2 1 +2.5726 iter: 61 18:58:04 -5.87 -4.07 -518.822551 2 1 +2.5763 iter: 62 18:59:09 -6.46 -4.03 -518.822939 2 1 +2.5843 iter: 63 19:00:13 -6.52 -3.97 -518.822781 2 1 +2.5900 iter: 64 19:01:18 -6.44 -3.97 -518.823044 2 1 +2.5955 iter: 65 19:02:23 -6.77 -3.93 -518.823253 2 1 +2.6023 iter: 66 19:03:27 -6.28 -3.85 -518.822926 2 1 +2.6127 iter: 67 19:04:32 -6.61 -3.86 -518.822750 2 1 +2.6117 iter: 68 19:05:37 -6.30 -3.84 -518.821996 2 1 +2.6087 iter: 69 19:06:42 -5.90 -3.91 -518.821379 2 1 +2.5970 iter: 70 19:07:47 -5.61 -4.07 -518.821707 2 1 +2.5831 iter: 71 19:08:51 -5.59 -4.41 -518.822183 2 1 +2.5523 iter: 72 19:09:56 -5.50 -4.30 -518.822956 2 1 +2.5337 iter: 73 19:11:00 -5.18 -4.34 -518.823061 2 1 +2.5273 iter: 74 19:12:05 -5.58 -4.60 -518.823303 2 1 +2.5287 iter: 75 19:13:09 -6.13 -4.89 -518.823275 2 1 +2.5286 iter: 76 19:14:14 -6.59 -4.98 -518.823320 2 1 +2.5285 iter: 77 19:15:19 -7.03 -5.00 -518.823297 2 1 +2.5281 iter: 78 19:16:24 -7.68 -5.02 -518.823319 2 1 +2.5269 Converged after 78 iterations. Dipole moment: (-56.745001, -53.013275, -0.411506) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.524141) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003831) 1 O ( 0.000000, 0.000000, 0.026048) 2 O ( 0.000000, 0.000000, -0.009257) 3 O ( 0.000000, 0.000000, -0.009255) 4 O ( 0.000000, 0.000000, -0.011678) 5 O ( 0.000000, 0.000000, -0.008165) 6 O ( 0.000000, 0.000000, -0.000160) 7 O ( 0.000000, 0.000000, -0.000172) 8 O ( 0.000000, 0.000000, 0.027375) 9 O ( 0.000000, 0.000000, 0.008638) 10 O ( 0.000000, 0.000000, 0.004821) 11 O ( 0.000000, 0.000000, 0.004743) 12 O ( 0.000000, 0.000000, -0.196741) 13 O ( 0.000000, 0.000000, -0.012916) 14 O ( 0.000000, 0.000000, 0.003838) 15 O ( 0.000000, 0.000000, 0.026016) 16 O ( 0.000000, 0.000000, -0.007186) 17 O ( 0.000000, 0.000000, -0.007185) 18 O ( 0.000000, 0.000000, -0.011312) 19 O ( 0.000000, 0.000000, -0.008190) 20 O ( 0.000000, 0.000000, -0.000466) 21 O ( 0.000000, 0.000000, -0.000472) 22 O ( 0.000000, 0.000000, 0.027178) 23 O ( 0.000000, 0.000000, 0.008658) 24 O ( 0.000000, 0.000000, 0.000856) 25 O ( 0.000000, 0.000000, 0.000914) 26 O ( 0.000000, 0.000000, -0.196524) 27 O ( 0.000000, 0.000000, 0.026296) 28 O ( 0.000000, 0.000000, 0.026215) 29 O ( 0.000000, 0.000000, 0.003353) 30 O ( 0.000000, 0.000000, 0.025535) 31 O ( 0.000000, 0.000000, -0.007206) 32 O ( 0.000000, 0.000000, -0.007206) 33 O ( 0.000000, 0.000000, -0.009211) 34 O ( 0.000000, 0.000000, 0.001581) 35 O ( 0.000000, 0.000000, -0.000472) 36 O ( 0.000000, 0.000000, -0.000475) 37 O ( 0.000000, 0.000000, 0.041733) 38 O ( 0.000000, 0.000000, 0.039652) 39 O ( 0.000000, 0.000000, 0.000899) 40 O ( 0.000000, 0.000000, 0.000958) 41 O ( 0.000000, 0.000000, 0.220905) 42 O ( 0.000000, 0.000000, 0.026577) 43 O ( 0.000000, 0.000000, 0.026586) 44 O ( 0.000000, 0.000000, 0.138795) 45 O ( 0.000000, 0.000000, 0.138667) 46 O ( 0.000000, 0.000000, 0.136422) 47 Ru ( 0.000000, 0.000000, -0.131628) 48 Ru ( 0.000000, 0.000000, 0.574763) 49 Ru ( 0.000000, 0.000000, -0.067725) 50 Ru ( 0.000000, 0.000000, -0.004885) 51 Ru ( 0.000000, 0.000000, 0.112373) 52 Ru ( 0.000000, 0.000000, -0.032341) 53 Ru ( 0.000000, 0.000000, -0.012511) 54 Ru ( 0.000000, 0.000000, -0.986445) 55 Ru ( 0.000000, 0.000000, -0.130901) 56 Ru ( 0.000000, 0.000000, 0.559678) 57 Ru ( 0.000000, 0.000000, -0.067986) 58 Ru ( 0.000000, 0.000000, 0.015690) 59 Ru ( 0.000000, 0.000000, 0.111050) 60 Ru ( 0.000000, 0.000000, -0.063262) 61 Ru ( 0.000000, 0.000000, -0.012712) 62 Ru ( 0.000000, 0.000000, -0.078026) 63 Ru ( 0.000000, 0.000000, 0.560322) 64 Ru ( 0.000000, 0.000000, -0.067652) 65 Ru ( 0.000000, 0.000000, 0.015808) 66 Ru ( 0.000000, 0.000000, -0.060955) 67 Ru ( 0.000000, 0.000000, -0.065731) 68 O ( 0.000000, 0.000000, -0.033424) 69 O ( 0.000000, 0.000000, -0.033570) 70 O ( 0.000000, 0.000000, -0.012958) 71 Ni ( 0.000000, 0.000000, 0.549518) 72 Ni ( 0.000000, 0.000000, 0.542003) 73 Ni ( 0.000000, 0.000000, 0.713115) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.035762 Potential: -539.970870 External: +0.000000 XC: -386.550794 Entropy (-ST): -1.603145 Local: +24.464155 -------------------------- Free energy: -519.624892 Extrapolated: -518.823319 Dipole-layer corrected work functions: 5.651024, 6.899498 eV Spin contamination: 2.870342 electrons Fermi level: -6.27526 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.45642 0.28652 -6.29915 0.18648 0 341 -6.36277 0.23527 -6.22397 0.12484 0 342 -6.34239 0.22060 -6.19986 0.10665 0 343 -6.28617 0.17575 -6.17110 0.08695 1 340 -6.43016 0.27492 -6.27028 0.16251 1 341 -6.41512 0.26732 -6.22236 0.12358 1 342 -6.32279 0.20555 -6.18271 0.09461 1 343 -6.29736 0.18500 -6.15106 0.07470 No gap Forces in eV/Ang: 0 O -0.00021 0.01584 -0.36923 1 O 0.00015 -0.01045 0.40116 2 O -0.47534 -0.00014 -0.67314 3 O 0.47536 -0.00012 -0.67305 4 O 0.00020 -0.02152 0.00370 5 O -0.00212 0.09889 0.44741 6 O -0.00316 -0.00044 -0.07109 7 O 0.00286 -0.00064 -0.07244 8 O -0.00222 0.00357 0.00773 9 O -0.00060 0.01885 -0.04749 10 O -0.00528 0.00120 0.01648 11 O 0.00686 0.00121 0.01663 12 O 0.00616 0.00320 0.00607 13 O 0.03820 -0.00179 -0.01351 14 O -0.00019 -0.01755 -0.36907 15 O 0.00024 0.01184 0.40054 16 O -0.47466 -0.00175 -0.67122 17 O 0.47473 -0.00172 -0.67115 18 O 0.00041 0.02274 0.00121 19 O -0.00255 -0.11182 0.44946 20 O -0.04261 -0.00212 -0.05792 21 O 0.04223 -0.00255 -0.06003 22 O -0.00121 0.00107 0.00761 23 O 0.00408 -0.01978 -0.04818 24 O -0.00846 -0.00320 -0.01461 25 O 0.00871 -0.00339 -0.01663 26 O 0.00743 -0.00193 0.00363 27 O -0.03350 -0.03980 0.01165 28 O 0.03155 -0.04244 0.01306 29 O -0.00004 -0.00068 -0.34952 30 O 0.00070 -0.00040 0.40224 31 O -0.47473 0.00181 -0.67133 32 O 0.47479 0.00176 -0.67128 33 O 0.00763 0.00196 0.04731 34 O -0.00369 -0.00364 0.48282 35 O -0.04164 0.00024 -0.05922 36 O 0.04138 0.00083 -0.06107 37 O 0.00173 0.00067 -0.00540 38 O -0.00420 0.00158 -0.00737 39 O -0.00902 0.00512 -0.01428 40 O 0.00871 0.00592 -0.01563 41 O -0.00024 -0.00057 0.00332 42 O -0.03066 0.04569 0.01090 43 O 0.03731 0.04538 0.01229 44 O 0.00005 0.00791 1.50641 45 O 0.00005 -0.00774 1.50633 46 O 0.00009 0.00034 1.51960 47 Ru -0.00002 0.00182 1.66430 48 Ru -0.00015 0.00041 -2.45269 49 Ru -0.00049 0.01508 0.27781 50 Ru 0.00080 0.00105 -0.29108 51 Ru -0.00031 0.00006 0.00684 52 Ru 0.00028 0.00268 0.00781 53 Ru 0.00360 -0.13826 0.05516 54 Ru 0.00445 0.00105 0.01571 55 Ru -0.00002 -0.00186 1.66402 56 Ru -0.00042 0.00568 -2.44485 57 Ru -0.00062 -0.02111 0.28016 58 Ru 0.00111 0.04558 -0.32589 59 Ru -0.00024 0.00169 0.00496 60 Ru 0.00095 0.01276 0.07330 61 Ru 0.00690 0.13769 0.05765 62 Ru -0.00002 -0.00002 1.65318 63 Ru -0.00032 -0.00627 -2.44580 64 Ru -0.00246 0.00070 0.32812 65 Ru 0.00088 -0.04315 -0.32540 66 Ru -0.00031 0.00070 -0.00561 67 Ru 0.00035 -0.00864 0.07187 68 O 0.00738 -0.07376 0.00686 69 O -0.00037 0.05439 0.00417 70 O -0.03414 0.00291 -0.00324 71 Ni -0.00116 0.03819 0.01234 72 Ni 0.00045 -0.03314 0.01293 73 Ni 0.00217 0.00208 0.01262 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197179 0.002236 20.160998 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002361 0.007357 23.365458 ( 0.0000, 0.0000, 0.0000) 9 O 3.195877 0.000340 22.715002 ( 0.0000, 0.0000, 0.0000) 10 O 1.245371 1.551273 21.420020 ( 0.0000, 0.0000, 0.0000) 11 O 5.147936 1.551328 21.420178 ( 0.0000, 0.0000, 0.0000) 12 O -0.010006 0.091556 25.835165 ( 0.0000, 0.0000, 0.0000) 13 O 4.406108 1.554239 24.657422 ( 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 3.197039 3.104411 20.161427 ( 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 -0.001651 3.096216 23.364590 ( 0.0000, 0.0000, 0.0000) 23 O 3.195169 3.106050 22.712083 ( 0.0000, 0.0000, 0.0000) 24 O 1.241160 4.650676 21.409226 ( 0.0000, 0.0000, 0.0000) 25 O 5.151318 4.650024 21.409697 ( 0.0000, 0.0000, 0.0000) 26 O -0.009317 3.016664 25.834312 ( 0.0000, 0.0000, 0.0000) 27 O 4.392866 4.688879 24.642843 ( 0.0000, 0.0000, 0.0000) 28 O 1.994336 4.688477 24.642253 ( 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 3.196887 6.216730 20.161243 ( 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 -0.002832 6.216009 23.309401 ( 0.0000, 0.0000, 0.0000) 38 O 3.196785 6.216476 22.545258 ( 0.0000, 0.0000, 0.0000) 39 O 1.241218 7.781792 21.409384 ( 0.0000, 0.0000, 0.0000) 40 O 5.151633 7.782325 21.409602 ( 0.0000, 0.0000, 0.0000) 41 O -0.003087 6.215617 25.719487 ( 0.0000, 0.0000, 0.0000) 42 O 4.392613 7.742094 24.648583 ( 0.0000, 0.0000, 0.0000) 43 O 1.994591 7.742746 24.649747 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001176 -0.004266 21.446170 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196535 1.552649 21.468710 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193867 -0.083405 24.920261 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004239 1.553455 24.755170 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001225 3.109456 21.445735 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196270 4.631097 21.432902 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193806 3.189190 24.919421 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001455 6.216003 21.452169 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196523 7.801915 21.433454 ( 0.0000, 0.0000, 0.0000) 68 O 3.194474 3.075764 26.593807 ( 0.0000, 0.0000, 0.0000) 69 O 3.196830 0.036086 26.594197 ( 0.0000, 0.0000, 0.0000) 70 O 1.980870 1.553420 24.662224 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003968 7.741843 24.590194 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003766 4.689186 24.588707 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193617 6.215617 24.498795 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:18:43 -3.30 +inf -518.829393 3 1 +2.4825 iter: 2 19:19:48 -3.86 -3.20 -518.980027 3 1 +2.5364 iter: 3 19:20:53 -4.04 -2.48 -518.837217 3 1 +2.5439 iter: 4 19:21:58 -4.48 -3.30 -518.829798 3 1 +2.4901 iter: 5 19:23:03 -5.18 -3.12 -518.827759 3 1 +2.4997 iter: 6 19:24:08 -5.19 -3.24 -518.825937 2 1 +2.5211 iter: 7 19:25:12 -5.25 -3.70 -518.827043 2 1 +2.5408 iter: 8 19:26:17 -5.17 -3.63 -518.826559 2 1 +2.5407 iter: 9 19:27:21 -5.36 -3.65 -518.825422 2 1 +2.5387 iter: 10 19:28:26 -5.78 -3.72 -518.826307 3 1 +2.5542 iter: 11 19:29:31 -5.77 -3.73 -518.825940 3 1 +2.5409 iter: 12 19:30:35 -5.66 -3.64 -518.823748 2 1 +2.5293 iter: 13 19:31:40 -5.65 -3.59 -518.825349 2 1 +2.5200 iter: 14 19:32:45 -6.05 -4.04 -518.825234 2 1 +2.5110 iter: 15 19:33:49 -6.21 -3.94 -518.825696 2 1 +2.4996 iter: 16 19:34:54 -6.14 -3.89 -518.825979 2 1 +2.4901 iter: 17 19:35:59 -5.86 -3.85 -518.827222 2 1 +2.4804 iter: 18 19:37:04 -5.84 -3.78 -518.827625 2 1 +2.4615 iter: 19 19:38:08 -5.88 -3.70 -518.828382 2 1 +2.4486 iter: 20 19:39:13 -5.74 -3.61 -518.829562 2 1 +2.4370 iter: 21 19:40:17 -5.78 -3.64 -518.828621 2 1 +2.4404 iter: 22 19:41:22 -5.70 -3.71 -518.827807 2 1 +2.4454 iter: 23 19:42:27 -5.85 -3.74 -518.828397 3 1 +2.4738 iter: 24 19:43:31 -5.02 -3.59 -518.827557 3 1 +2.4971 iter: 25 19:44:36 -4.78 -3.55 -518.832184 3 1 +2.4994 iter: 26 19:45:40 -4.92 -3.02 -518.826132 3 1 +2.5186 iter: 27 19:46:45 -5.16 -4.03 -518.825622 2 1 +2.5287 iter: 28 19:47:50 -5.21 -4.22 -518.824931 3 1 +2.5253 iter: 29 19:48:55 -5.45 -4.00 -518.826278 3 1 +2.5356 iter: 30 19:49:59 -6.12 -3.91 -518.824942 2 1 +2.5354 iter: 31 19:51:04 -6.33 -4.54 -518.824508 2 1 +2.5309 iter: 32 19:52:08 -6.74 -4.20 -518.825128 2 1 +2.5321 iter: 33 19:53:13 -7.47 -4.68 -518.825008 2 1 +2.5323 Converged after 33 iterations. Dipole moment: (-56.784527, -53.142740, -0.408749) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.530346) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003784) 1 O ( 0.000000, 0.000000, 0.025980) 2 O ( 0.000000, 0.000000, -0.009298) 3 O ( 0.000000, 0.000000, -0.009296) 4 O ( 0.000000, 0.000000, -0.011607) 5 O ( 0.000000, 0.000000, -0.008133) 6 O ( 0.000000, 0.000000, -0.000164) 7 O ( 0.000000, 0.000000, -0.000175) 8 O ( 0.000000, 0.000000, 0.028037) 9 O ( 0.000000, 0.000000, 0.008499) 10 O ( 0.000000, 0.000000, 0.004784) 11 O ( 0.000000, 0.000000, 0.004709) 12 O ( 0.000000, 0.000000, -0.196062) 13 O ( 0.000000, 0.000000, -0.013453) 14 O ( 0.000000, 0.000000, 0.003792) 15 O ( 0.000000, 0.000000, 0.025949) 16 O ( 0.000000, 0.000000, -0.007221) 17 O ( 0.000000, 0.000000, -0.007219) 18 O ( 0.000000, 0.000000, -0.011248) 19 O ( 0.000000, 0.000000, -0.008154) 20 O ( 0.000000, 0.000000, -0.000474) 21 O ( 0.000000, 0.000000, -0.000479) 22 O ( 0.000000, 0.000000, 0.027833) 23 O ( 0.000000, 0.000000, 0.008518) 24 O ( 0.000000, 0.000000, 0.000872) 25 O ( 0.000000, 0.000000, 0.000927) 26 O ( 0.000000, 0.000000, -0.195820) 27 O ( 0.000000, 0.000000, 0.026155) 28 O ( 0.000000, 0.000000, 0.026084) 29 O ( 0.000000, 0.000000, 0.003371) 30 O ( 0.000000, 0.000000, 0.025457) 31 O ( 0.000000, 0.000000, -0.007241) 32 O ( 0.000000, 0.000000, -0.007241) 33 O ( 0.000000, 0.000000, -0.009178) 34 O ( 0.000000, 0.000000, 0.001563) 35 O ( 0.000000, 0.000000, -0.000480) 36 O ( 0.000000, 0.000000, -0.000483) 37 O ( 0.000000, 0.000000, 0.040933) 38 O ( 0.000000, 0.000000, 0.039952) 39 O ( 0.000000, 0.000000, 0.000914) 40 O ( 0.000000, 0.000000, 0.000972) 41 O ( 0.000000, 0.000000, 0.211275) 42 O ( 0.000000, 0.000000, 0.026444) 43 O ( 0.000000, 0.000000, 0.026440) 44 O ( 0.000000, 0.000000, 0.139401) 45 O ( 0.000000, 0.000000, 0.139274) 46 O ( 0.000000, 0.000000, 0.137042) 47 Ru ( 0.000000, 0.000000, -0.132785) 48 Ru ( 0.000000, 0.000000, 0.576911) 49 Ru ( 0.000000, 0.000000, -0.067913) 50 Ru ( 0.000000, 0.000000, -0.005118) 51 Ru ( 0.000000, 0.000000, 0.113321) 52 Ru ( 0.000000, 0.000000, -0.033534) 53 Ru ( 0.000000, 0.000000, -0.011646) 54 Ru ( 0.000000, 0.000000, -0.987087) 55 Ru ( 0.000000, 0.000000, -0.132045) 56 Ru ( 0.000000, 0.000000, 0.561588) 57 Ru ( 0.000000, 0.000000, -0.068164) 58 Ru ( 0.000000, 0.000000, 0.015714) 59 Ru ( 0.000000, 0.000000, 0.112008) 60 Ru ( 0.000000, 0.000000, -0.062839) 61 Ru ( 0.000000, 0.000000, -0.011835) 62 Ru ( 0.000000, 0.000000, -0.078511) 63 Ru ( 0.000000, 0.000000, 0.562218) 64 Ru ( 0.000000, 0.000000, -0.068090) 65 Ru ( 0.000000, 0.000000, 0.015835) 66 Ru ( 0.000000, 0.000000, -0.061270) 67 Ru ( 0.000000, 0.000000, -0.065287) 68 O ( 0.000000, 0.000000, -0.032204) 69 O ( 0.000000, 0.000000, -0.032361) 70 O ( 0.000000, 0.000000, -0.013520) 71 Ni ( 0.000000, 0.000000, 0.552104) 72 Ni ( 0.000000, 0.000000, 0.544783) 73 Ni ( 0.000000, 0.000000, 0.716136) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.448740 Potential: -540.324725 External: +0.000000 XC: -386.608718 Entropy (-ST): -1.603732 Local: +24.461561 -------------------------- Free energy: -519.626874 Extrapolated: -518.825008 Dipole-layer corrected work functions: 5.650908, 6.891016 eV Spin contamination: 2.870284 electrons Fermi level: -6.27096 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.45139 0.28622 -6.29464 0.18631 0 341 -6.35687 0.23415 -6.21985 0.12498 0 342 -6.33885 0.22116 -6.19588 0.10688 0 343 -6.28353 0.17713 -6.16657 0.08680 1 340 -6.42574 0.27487 -6.26602 0.16255 1 341 -6.41049 0.26715 -6.21767 0.12328 1 342 -6.31750 0.20476 -6.17795 0.09430 1 343 -6.29267 0.18468 -6.14636 0.07446 No gap Forces in eV/Ang: 0 O -0.00021 0.01621 -0.36880 1 O 0.00014 -0.01002 0.40186 2 O -0.47571 -0.00014 -0.67276 3 O 0.47575 -0.00012 -0.67268 4 O 0.00005 -0.01999 0.00597 5 O -0.00204 0.10194 0.44989 6 O -0.00344 -0.00046 -0.07108 7 O 0.00316 -0.00065 -0.07240 8 O -0.00146 0.00328 0.00450 9 O -0.00053 0.01510 -0.02290 10 O -0.00128 0.00133 0.00990 11 O 0.00264 0.00128 0.00951 12 O 0.00541 -0.00107 0.01800 13 O 0.00221 -0.00089 -0.00282 14 O -0.00018 -0.01791 -0.36863 15 O 0.00023 0.01136 0.40130 16 O -0.47502 -0.00186 -0.67099 17 O 0.47508 -0.00184 -0.67094 18 O 0.00028 0.02215 0.00542 19 O -0.00249 -0.11457 0.45162 20 O -0.04296 -0.00169 -0.05810 21 O 0.04266 -0.00176 -0.05967 22 O -0.00091 0.00157 0.00344 23 O 0.00160 -0.01484 -0.02193 24 O -0.00361 -0.00005 -0.00642 25 O 0.00405 0.00021 -0.00777 26 O 0.00594 0.00358 0.01680 27 O -0.00538 0.00213 0.02004 28 O 0.00724 0.00082 0.02337 29 O -0.00003 -0.00065 -0.34842 30 O 0.00048 -0.00040 0.40322 31 O -0.47509 0.00193 -0.67110 32 O 0.47514 0.00189 -0.67106 33 O 0.00348 0.00178 0.02400 34 O -0.00348 -0.00349 0.48058 35 O -0.04201 -0.00003 -0.05936 36 O 0.04181 0.00020 -0.06073 37 O 0.00114 0.00149 0.00644 38 O -0.00274 0.00250 0.03093 39 O -0.00423 0.00189 -0.00601 40 O 0.00372 0.00270 -0.00652 41 O -0.00023 0.00071 -0.00242 42 O -0.00176 -0.00179 0.01725 43 O 0.00934 -0.00046 0.01767 44 O 0.00004 0.00797 1.51004 45 O 0.00004 -0.00784 1.50999 46 O 0.00009 0.00035 1.52318 47 Ru -0.00002 0.00214 1.66461 48 Ru -0.00016 0.00040 -2.45310 49 Ru -0.00047 0.01398 0.28436 50 Ru 0.00079 0.00094 -0.28826 51 Ru 0.00046 0.00362 -0.00126 52 Ru 0.00069 0.00075 -0.01358 53 Ru 0.00258 0.00838 0.00957 54 Ru 0.00333 -0.00060 -0.00009 55 Ru -0.00003 -0.00220 1.66434 56 Ru -0.00034 0.00502 -2.44480 57 Ru -0.00062 -0.01973 0.28626 58 Ru 0.00112 0.04488 -0.32473 59 Ru 0.00065 -0.00144 -0.00182 60 Ru 0.00016 0.00325 0.03867 61 Ru 0.00085 -0.00299 0.01157 62 Ru -0.00003 -0.00001 1.65333 63 Ru -0.00027 -0.00559 -2.44569 64 Ru -0.00186 0.00069 0.34139 65 Ru 0.00088 -0.04240 -0.32416 66 Ru 0.00009 0.00079 -0.01091 67 Ru -0.00027 -0.00175 0.03987 68 O 0.00687 -0.04512 0.03082 69 O -0.00005 0.02727 0.02670 70 O 0.00400 0.00163 -0.00068 71 Ni 0.00091 0.02422 0.00492 72 Ni 0.00043 -0.01973 0.00443 73 Ni 0.00058 0.00263 -0.03009 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O Ru O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197181 0.002328 20.161016 ( 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 -0.002441 0.007423 23.365824 ( 0.0000, 0.0000, 0.0000) 9 O 3.195858 0.000572 22.714193 ( 0.0000, 0.0000, 0.0000) 10 O 1.245291 1.551316 21.420567 ( 0.0000, 0.0000, 0.0000) 11 O 5.148037 1.551369 21.420723 ( 0.0000, 0.0000, 0.0000) 12 O -0.009823 0.092005 25.836146 ( 0.0000, 0.0000, 0.0000) 13 O 4.406302 1.554218 24.657401 ( 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 3.197056 3.104420 20.161420 ( 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 -0.001700 3.096405 23.364943 ( 0.0000, 0.0000, 0.0000) 23 O 3.195273 3.105895 22.711326 ( 0.0000, 0.0000, 0.0000) 24 O 1.241059 4.650651 21.408859 ( 0.0000, 0.0000, 0.0000) 25 O 5.151428 4.650000 21.409306 ( 0.0000, 0.0000, 0.0000) 26 O -0.009063 3.016273 25.835319 ( 0.0000, 0.0000, 0.0000) 27 O 4.392439 4.688053 24.643196 ( 0.0000, 0.0000, 0.0000) 28 O 1.994813 4.687568 24.642704 ( 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 3.197047 6.216782 20.161234 ( 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 -0.002767 6.216089 23.309477 ( 0.0000, 0.0000, 0.0000) 38 O 3.196749 6.216521 22.545116 ( 0.0000, 0.0000, 0.0000) 39 O 1.241091 7.781878 21.409002 ( 0.0000, 0.0000, 0.0000) 40 O 5.151742 7.782433 21.409213 ( 0.0000, 0.0000, 0.0000) 41 O -0.003097 6.215641 25.719636 ( 0.0000, 0.0000, 0.0000) 42 O 4.392235 7.743038 24.648944 ( 0.0000, 0.0000, 0.0000) 43 O 1.995114 7.743707 24.650182 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001183 -0.004221 21.446469 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196538 1.552716 21.468976 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193922 -0.083472 24.922099 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004158 1.553503 24.755670 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001225 3.109484 21.446020 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196291 4.631030 21.433180 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193918 3.189377 24.921353 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001458 6.216031 21.452031 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196524 7.802065 21.433716 ( 0.0000, 0.0000, 0.0000) 68 O 3.194871 3.072291 26.595735 ( 0.0000, 0.0000, 0.0000) 69 O 3.196781 0.039055 26.596036 ( 0.0000, 0.0000, 0.0000) 70 O 1.980844 1.553533 24.662494 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003989 7.742404 24.590650 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003756 4.688822 24.589163 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193637 6.215684 24.497033 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:55:33 -3.86 +inf -518.838043 3 1 +2.4911 iter: 2 19:56:38 -3.57 -3.08 -519.624189 3 1 +2.5374 iter: 3 19:57:42 -3.52 -2.12 -518.830206 3 1 +2.5061 iter: 4 19:58:47 -4.28 -3.17 -518.835447 3 1 +2.4960 iter: 5 19:59:52 -4.58 -3.20 -518.829894 3 1 +2.4978 iter: 6 20:00:56 -5.09 -3.30 -518.829051 2 1 +2.5096 iter: 7 20:02:01 -5.09 -3.33 -518.824322 3 1 +2.4961 iter: 8 20:03:06 -5.09 -3.81 -518.831285 3 1 +2.5185 iter: 9 20:04:10 -5.01 -3.36 -518.825256 3 1 +2.5380 iter: 10 20:05:15 -5.12 -3.85 -518.825160 2 1 +2.5501 iter: 11 20:06:20 -5.49 -4.06 -518.825054 2 1 +2.5565 iter: 12 20:07:24 -5.77 -4.04 -518.825195 2 1 +2.5593 iter: 13 20:08:29 -5.56 -4.01 -518.824046 3 1 +2.5293 iter: 14 20:09:34 -5.11 -3.27 -518.830585 3 1 +2.5489 iter: 15 20:10:39 -5.38 -3.59 -518.824770 3 1 +2.5321 iter: 16 20:11:43 -6.13 -4.14 -518.824886 2 1 +2.5363 iter: 17 20:12:48 -6.37 -3.97 -518.824900 2 1 +2.5366 iter: 18 20:13:53 -7.01 -4.08 -518.824939 2 1 +2.5332 iter: 19 20:14:57 -6.53 -4.01 -518.826458 2 1 +2.5308 iter: 20 20:16:02 -6.61 -3.89 -518.825466 2 1 +2.5337 iter: 21 20:17:07 -6.86 -4.23 -518.825418 2 1 +2.5352 iter: 22 20:18:12 -7.11 -4.39 -518.825109 2 1 +2.5310 iter: 23 20:19:16 -6.75 -4.54 -518.825496 2 1 +2.5283 iter: 24 20:20:21 -6.63 -4.57 -518.825549 2 1 +2.5264 iter: 25 20:21:26 -6.92 -4.47 -518.825056 2 1 +2.5244 iter: 26 20:22:30 -6.55 -3.99 -518.825510 2 1 +2.5247 iter: 27 20:23:35 -6.90 -4.54 -518.825452 2 1 +2.5280 iter: 28 20:24:39 -7.33 -4.31 -518.825414 2 1 +2.5275 iter: 29 20:25:44 -7.12 -4.54 -518.825616 2 1 +2.5265 iter: 30 20:26:48 -7.14 -4.70 -518.825486 2 1 +2.5235 iter: 31 20:27:53 -7.36 -4.51 -518.825669 2 1 +2.5206 iter: 32 20:28:58 -7.37 -4.56 -518.825823 2 1 +2.5182 iter: 33 20:30:03 -7.04 -4.51 -518.825910 2 1 +2.5178 iter: 34 20:31:08 -6.99 -4.14 -518.825744 2 1 +2.5225 iter: 35 20:32:12 -7.18 -4.48 -518.825626 2 1 +2.5262 iter: 36 20:33:17 -7.22 -4.66 -518.825503 2 1 +2.5282 iter: 37 20:34:21 -7.25 -5.06 -518.825501 2 1 +2.5297 iter: 38 20:35:26 -7.47 -5.19 -518.825385 2 1 +2.5302 Converged after 38 iterations. Dipole moment: (-56.808433, -53.389316, -0.408416) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.529262) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003758) 1 O ( 0.000000, 0.000000, 0.026020) 2 O ( 0.000000, 0.000000, -0.009381) 3 O ( 0.000000, 0.000000, -0.009380) 4 O ( 0.000000, 0.000000, -0.011718) 5 O ( 0.000000, 0.000000, -0.008191) 6 O ( 0.000000, 0.000000, -0.000173) 7 O ( 0.000000, 0.000000, -0.000182) 8 O ( 0.000000, 0.000000, 0.028393) 9 O ( 0.000000, 0.000000, 0.008359) 10 O ( 0.000000, 0.000000, 0.004778) 11 O ( 0.000000, 0.000000, 0.004705) 12 O ( 0.000000, 0.000000, -0.195602) 13 O ( 0.000000, 0.000000, -0.013673) 14 O ( 0.000000, 0.000000, 0.003765) 15 O ( 0.000000, 0.000000, 0.025990) 16 O ( 0.000000, 0.000000, -0.007294) 17 O ( 0.000000, 0.000000, -0.007293) 18 O ( 0.000000, 0.000000, -0.011366) 19 O ( 0.000000, 0.000000, -0.008213) 20 O ( 0.000000, 0.000000, -0.000478) 21 O ( 0.000000, 0.000000, -0.000483) 22 O ( 0.000000, 0.000000, 0.028198) 23 O ( 0.000000, 0.000000, 0.008371) 24 O ( 0.000000, 0.000000, 0.000876) 25 O ( 0.000000, 0.000000, 0.000929) 26 O ( 0.000000, 0.000000, -0.195358) 27 O ( 0.000000, 0.000000, 0.026097) 28 O ( 0.000000, 0.000000, 0.026030) 29 O ( 0.000000, 0.000000, 0.003402) 30 O ( 0.000000, 0.000000, 0.025485) 31 O ( 0.000000, 0.000000, -0.007315) 32 O ( 0.000000, 0.000000, -0.007315) 33 O ( 0.000000, 0.000000, -0.009214) 34 O ( 0.000000, 0.000000, 0.001562) 35 O ( 0.000000, 0.000000, -0.000484) 36 O ( 0.000000, 0.000000, -0.000487) 37 O ( 0.000000, 0.000000, 0.040514) 38 O ( 0.000000, 0.000000, 0.039790) 39 O ( 0.000000, 0.000000, 0.000920) 40 O ( 0.000000, 0.000000, 0.000976) 41 O ( 0.000000, 0.000000, 0.208036) 42 O ( 0.000000, 0.000000, 0.026382) 43 O ( 0.000000, 0.000000, 0.026366) 44 O ( 0.000000, 0.000000, 0.139430) 45 O ( 0.000000, 0.000000, 0.139304) 46 O ( 0.000000, 0.000000, 0.137117) 47 Ru ( 0.000000, 0.000000, -0.133641) 48 Ru ( 0.000000, 0.000000, 0.576944) 49 Ru ( 0.000000, 0.000000, -0.068018) 50 Ru ( 0.000000, 0.000000, -0.005061) 51 Ru ( 0.000000, 0.000000, 0.113703) 52 Ru ( 0.000000, 0.000000, -0.034563) 53 Ru ( 0.000000, 0.000000, -0.011003) 54 Ru ( 0.000000, 0.000000, -0.987411) 55 Ru ( 0.000000, 0.000000, -0.132898) 56 Ru ( 0.000000, 0.000000, 0.561688) 57 Ru ( 0.000000, 0.000000, -0.068261) 58 Ru ( 0.000000, 0.000000, 0.015922) 59 Ru ( 0.000000, 0.000000, 0.112341) 60 Ru ( 0.000000, 0.000000, -0.063693) 61 Ru ( 0.000000, 0.000000, -0.011159) 62 Ru ( 0.000000, 0.000000, -0.079078) 63 Ru ( 0.000000, 0.000000, 0.562301) 64 Ru ( 0.000000, 0.000000, -0.068484) 65 Ru ( 0.000000, 0.000000, 0.016039) 66 Ru ( 0.000000, 0.000000, -0.061861) 67 Ru ( 0.000000, 0.000000, -0.066101) 68 O ( 0.000000, 0.000000, -0.031572) 69 O ( 0.000000, 0.000000, -0.031755) 70 O ( 0.000000, 0.000000, -0.013742) 71 Ni ( 0.000000, 0.000000, 0.553315) 72 Ni ( 0.000000, 0.000000, 0.546214) 73 Ni ( 0.000000, 0.000000, 0.719776) Energy contributions relative to reference atoms: (reference = -2814583.819745) Kinetic: +384.452693 Potential: -540.337952 External: +0.000000 XC: -386.601406 Entropy (-ST): -1.603984 Local: +24.463273 -------------------------- Free energy: -519.627376 Extrapolated: -518.825385 Dipole-layer corrected work functions: 5.651029, 6.890128 eV Spin contamination: 2.874375 electrons Fermi level: -6.27058 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.45065 0.28608 -6.29428 0.18633 0 341 -6.35563 0.23356 -6.21961 0.12509 0 342 -6.33855 0.22122 -6.19565 0.10699 0 343 -6.28363 0.17753 -6.16632 0.08688 1 340 -6.42522 0.27480 -6.26572 0.16262 1 341 -6.40986 0.26701 -6.21724 0.12324 1 342 -6.31670 0.20443 -6.17753 0.09427 1 343 -6.29215 0.18457 -6.14592 0.07443 No gap Forces in eV/Ang: 0 O -0.00020 0.01625 -0.36936 1 O 0.00015 -0.01001 0.40176 2 O -0.47540 -0.00014 -0.67303 3 O 0.47543 -0.00012 -0.67295 4 O -0.00001 -0.02000 0.00642 5 O -0.00200 0.10282 0.45145 6 O -0.00367 -0.00044 -0.07166 7 O 0.00341 -0.00061 -0.07296 8 O -0.00118 0.00482 0.00451 9 O -0.00056 0.00986 -0.01034 10 O 0.00082 0.00131 0.00647 11 O 0.00053 0.00133 0.00573 12 O 0.00493 -0.00426 0.01014 13 O 0.00538 -0.00055 -0.00254 14 O -0.00017 -0.01795 -0.36921 15 O 0.00022 0.01130 0.40121 16 O -0.47475 -0.00171 -0.67129 17 O 0.47481 -0.00170 -0.67124 18 O 0.00021 0.02135 0.00618 19 O -0.00246 -0.11530 0.45319 20 O -0.04299 -0.00163 -0.05905 21 O 0.04273 -0.00164 -0.06051 22 O -0.00069 -0.00096 0.00325 23 O 0.00027 -0.01079 -0.01009 24 O -0.00206 0.00134 -0.00316 25 O 0.00248 0.00150 -0.00457 26 O 0.00489 0.00646 0.00844 27 O -0.00424 0.00515 0.02271 28 O 0.00643 0.00434 0.02658 29 O -0.00002 -0.00064 -0.34917 30 O 0.00038 -0.00040 0.40326 31 O -0.47482 0.00177 -0.67140 32 O 0.47487 0.00174 -0.67137 33 O 0.00187 0.00133 0.02664 34 O -0.00354 -0.00344 0.47937 35 O -0.04206 0.00001 -0.06028 36 O 0.04189 0.00017 -0.06156 37 O 0.00116 0.00116 0.00603 38 O -0.00251 0.00215 0.01365 39 O -0.00251 0.00043 -0.00264 40 O 0.00198 0.00116 -0.00309 41 O 0.00003 0.00088 0.00057 42 O -0.00095 -0.00531 0.01932 43 O 0.00677 -0.00412 0.01951 44 O 0.00003 0.00774 1.50807 45 O 0.00003 -0.00763 1.50802 46 O 0.00009 0.00033 1.52112 47 Ru -0.00002 0.00184 1.66415 48 Ru -0.00016 0.00040 -2.45364 49 Ru -0.00045 0.01357 0.28457 50 Ru 0.00078 0.00089 -0.28817 51 Ru 0.00030 0.00292 -0.00411 52 Ru 0.00095 0.00088 -0.01793 53 Ru 0.00331 0.01670 0.01838 54 Ru 0.00345 0.00015 -0.00028 55 Ru -0.00002 -0.00188 1.66388 56 Ru -0.00032 0.00526 -2.44565 57 Ru -0.00058 -0.01909 0.28642 58 Ru 0.00104 0.04455 -0.32466 59 Ru 0.00048 -0.00046 -0.00444 60 Ru 0.00046 0.00474 0.02728 61 Ru 0.00059 -0.01329 0.02051 62 Ru -0.00003 -0.00002 1.65277 63 Ru -0.00025 -0.00584 -2.44650 64 Ru -0.00132 0.00073 0.34074 65 Ru 0.00082 -0.04208 -0.32407 66 Ru 0.00007 0.00089 -0.00999 67 Ru -0.00014 -0.00272 0.02830 68 O 0.00025 -0.00911 0.00388 69 O -0.00188 0.00312 0.00406 70 O -0.00045 0.00092 -0.00355 71 Ni 0.00163 0.02481 -0.00054 72 Ni 0.00071 -0.02091 -0.00131 73 Ni 0.00056 0.00225 -0.00592 Writing to Ni-ABC2-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 15.565 15.564 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 288.782 288.782 0.4% | Hamiltonian: 12.118 0.007 0.0% | Atomic: 0.010 0.010 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.011 0.011 0.0% | Communicate: 5.718 5.718 0.0% | Hartree integrate/restrict: 0.133 0.133 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.030 1.051 0.0% | Communicate bwd 0: 0.365 0.365 0.0% | Communicate bwd 1: 0.413 0.413 0.0% | Communicate fwd 0: 0.332 0.332 0.0% | Communicate fwd 1: 0.421 0.421 0.0% | fft: 0.209 0.209 0.0% | fft2: 0.239 0.239 0.0% | XC 3D grid: 3.197 3.197 0.0% | vbar: 0.011 0.011 0.0% | LCAO initialization: 50.150 4.168 0.0% | LCAO eigensolver: 22.449 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.673 6.673 0.0% | Orbital Layouts: 15.674 15.674 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.079 0.079 0.0% | LCAO to grid: 20.095 20.095 0.0% | Set positions (LCAO WFS): 3.438 2.724 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: 0.376 0.376 0.0% | mktci: 0.332 0.332 0.0% | Redistribute: 0.025 0.025 0.0% | SCF-cycle: 69654.953 831.880 1.2% | Davidson: 67844.368 11712.264 16.5% |------| Apply hamiltonian: 1757.192 1757.192 2.5% || Subspace diag: 9835.442 0.666 0.0% | calc_h_matrix: 3889.061 2638.667 3.7% || Apply hamiltonian: 1250.394 1250.394 1.8% || diagonalize: 738.136 738.136 1.0% | rotate_psi: 5207.579 5207.579 7.3% |--| calc. matrices: 28202.026 20433.205 28.8% |-----------| Apply hamiltonian: 7768.821 7768.821 11.0% |---| diagonalize: 5949.546 5949.546 8.4% |--| rotate_psi: 10387.897 10387.897 14.6% |-----| Density: 148.660 0.036 0.0% | Atomic density matrices: 22.447 22.447 0.0% | Mix: 8.164 8.164 0.0% | Multipole moments: 1.357 1.357 0.0% | Pseudo density: 116.655 116.604 0.2% | Symmetrize density: 0.051 0.051 0.0% | Hamiltonian: 715.656 0.418 0.0% | Atomic: 0.587 0.577 0.0% | XC Correction: 0.009 0.009 0.0% | Calculate atomic Hamiltonians: 0.649 0.649 0.0% | Communicate: 335.790 335.790 0.5% | Hartree integrate/restrict: 7.782 7.782 0.0% | Poisson: 179.529 62.556 0.1% | Communicate bwd 0: 21.883 21.883 0.0% | Communicate bwd 1: 24.746 24.746 0.0% | Communicate fwd 0: 19.556 19.556 0.0% | Communicate fwd 1: 24.696 24.696 0.0% | fft: 12.047 12.047 0.0% | fft2: 14.046 14.046 0.0% | XC 3D grid: 190.286 190.286 0.3% | vbar: 0.615 0.615 0.0% | Orthonormalize: 114.390 0.024 0.0% | calc_s_matrix: 20.258 20.258 0.0% | inverse-cholesky: 50.709 50.709 0.1% | projections: 0.003 0.003 0.0% | rotate_psi_s: 43.396 43.396 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 886.901 886.901 1.3% || ------------------------------------------------------------------- Total: 70908.496 100.0% Memory usage: 498.55 MiB Date: Tue Jun 14 20:35:45 2022