___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node425.cluster Date: Fri Jun 10 07:14:27 2022 Arch: x86_64 Pid: 25598 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: -2896463.368244 Spin-polarized calculation. Magnetic moment: 5.600000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.54 MiB Calculator: 232.73 MiB Density: 6.64 MiB Arrays: 2.10 MiB Localized functions: 3.96 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: 224.27 MiB Arrays psit_nG: 146.95 MiB Eigensolver: 76.24 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: 1342 Number of bands in calculation: 418 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: 418 bands from LCAO basis set O ORu OO O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196277 0.001170 20.151597 ( 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 -0.002010 0.000462 23.423734 ( 0.0000, 0.0000, 0.0000) 9 O 3.196384 0.007907 22.803422 ( 0.0000, 0.0000, 0.0000) 10 O 1.245063 1.538207 21.409558 ( 0.0000, 0.0000, 0.0000) 11 O 5.145382 1.537549 21.407422 ( 0.0000, 0.0000, 0.0000) 12 O 4.463526 1.571090 24.802656 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195510 3.113515 20.188380 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.004306 3.049391 23.324360 ( 0.0000, 0.0000, 0.0000) 22 O 3.194060 3.063964 22.627688 ( 0.0000, 0.0000, 0.0000) 23 O 1.230453 4.673482 21.422656 ( 0.0000, 0.0000, 0.0000) 24 O 5.158697 4.672903 21.418762 ( 0.0000, 0.0000, 0.0000) 25 O -0.007206 3.195527 25.893431 ( 0.0000, 0.0000, 0.0000) 26 O 4.504137 4.659772 24.365016 ( 0.0000, 0.0000, 0.0000) 27 O 1.884906 4.659288 24.364700 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196295 6.219430 20.188979 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002876 6.283113 23.347711 ( 0.0000, 0.0000, 0.0000) 37 O 3.193365 6.272388 22.633607 ( 0.0000, 0.0000, 0.0000) 38 O 1.245814 7.797500 21.417398 ( 0.0000, 0.0000, 0.0000) 39 O 5.145815 7.797545 21.416266 ( 0.0000, 0.0000, 0.0000) 40 O -0.004931 6.148540 25.805080 ( 0.0000, 0.0000, 0.0000) 41 O 4.457274 7.785101 24.810860 ( 0.0000, 0.0000, 0.0000) 42 O 1.934481 7.785117 24.812013 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002145 0.007387 21.426025 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195287 1.512451 21.475261 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196774 0.010990 24.981557 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002554 1.650205 24.624094 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002658 3.095858 21.394220 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194488 4.667463 21.468957 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.003344 4.633332 24.727039 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002482 6.247341 21.408072 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195574 7.821255 21.478644 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001957 7.702015 24.633860 ( 0.0000, 0.0000, 0.0000) 68 O 3.187730 5.309722 26.516553 ( 0.0000, 0.0000, 0.0000) 69 O 3.188856 4.018033 26.518269 ( 0.0000, 0.0000, 0.0000) 70 O 3.202309 0.034636 26.685723 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.194456 6.134760 24.632253 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194419 3.195256 24.626522 ( 0.0000, 0.0000, 2.8000) 73 O 1.926907 1.570451 24.804736 ( 0.0000, 0.0000, 0.0000) 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 07:16:28 +0.44 +inf -645.146881 2 1 +0.1121 iter: 2 07:17:30 +0.23 -1.09 -1076.566404 3 1 +0.6086 iter: 3 07:18:33 -0.12 -0.86 -636.092659 36 1 +0.2233 iter: 4 07:19:36 -0.68 -1.10 -552.055664 35 1 +1.6224 iter: 5 07:20:38 -0.68 -1.28 -622.896768 37 1 +6.6440 iter: 6 07:21:40 -0.48 -1.14 -670.775432 37 1 +0.0865 iter: 7 07:22:43 -1.08 -1.12 -568.031531 38 1 +0.0451 iter: 8 07:23:46 -1.19 -1.30 -531.671129 38 1 +0.6363 iter: 9 07:24:50 -1.39 -1.45 -524.698437 35 1 +1.6333 iter: 10 07:25:53 -1.72 -1.49 -530.883379 35 1 +2.0792 iter: 11 07:26:55 -2.22 -1.42 -525.942235 3 1 +1.7038 iter: 12 07:27:58 -2.03 -1.48 -523.336051 3 1 +1.5983 iter: 13 07:29:01 -1.96 -1.54 -520.991856 4 1 +2.4570 iter: 14 07:30:03 -1.91 -1.60 -534.540220 3 1 +1.8060 iter: 15 07:31:06 -1.84 -1.43 -524.035164 2 1 +2.0689 iter: 16 07:32:08 -1.94 -1.57 -520.729101 4 1 +1.8506 iter: 17 07:33:11 -2.19 -1.79 -521.525501 4 1 +1.7025 iter: 18 07:34:14 -2.29 -1.77 -523.509702 3 1 +1.9444 iter: 19 07:35:16 -2.23 -1.73 -521.062058 36 1 +1.8510 iter: 20 07:36:19 -2.19 -1.86 -526.903665 4 1 +1.7435 iter: 21 07:37:21 -2.41 -1.68 -521.224791 3 1 +1.4571 iter: 22 07:38:24 -2.88 -2.07 -520.592673 3 1 +1.5556 iter: 23 07:39:27 -2.75 -2.10 -521.367944 3 1 +1.5480 iter: 24 07:40:29 -2.86 -2.04 -520.901645 3 1 +1.7067 iter: 25 07:41:32 -3.10 -2.24 -520.645813 3 1 +1.9079 iter: 26 07:42:35 -3.33 -2.46 -520.724721 3 1 +2.0106 iter: 27 07:43:37 -3.41 -2.43 -520.608292 3 1 +2.0403 iter: 28 07:44:40 -3.70 -2.64 -520.762679 3 1 +2.0467 iter: 29 07:45:43 -3.60 -2.45 -520.647795 3 1 +1.9982 iter: 30 07:46:46 -3.59 -2.67 -520.614367 3 1 +1.9995 iter: 31 07:47:48 -3.81 -2.80 -520.638836 3 1 +1.9535 iter: 32 07:48:51 -4.07 -2.84 -520.668241 3 1 +1.9125 iter: 33 07:49:53 -4.29 -2.74 -520.627574 3 1 +1.8978 iter: 34 07:50:56 -4.34 -3.09 -520.632176 3 1 +1.8756 iter: 35 07:51:58 -4.29 -3.16 -520.642641 3 1 +1.8329 iter: 36 07:53:01 -4.55 -3.30 -520.645782 2 1 +1.8050 iter: 37 07:54:04 -4.95 -3.31 -520.649185 3 1 +1.7782 iter: 38 07:55:06 -5.04 -3.37 -520.654407 3 1 +1.7420 iter: 39 07:56:09 -4.94 -3.42 -520.661005 3 1 +1.6998 iter: 40 07:57:12 -5.06 -3.48 -520.666416 3 1 +1.6572 iter: 41 07:58:14 -4.89 -3.58 -520.676621 2 1 +1.5958 iter: 42 07:59:17 -4.98 -3.57 -520.669759 2 1 +1.6271 iter: 43 08:00:19 -5.02 -3.22 -520.679571 2 1 +1.5721 iter: 44 08:01:22 -5.36 -3.63 -520.681347 2 1 +1.5547 iter: 45 08:02:25 -5.59 -3.59 -520.677704 3 1 +1.5640 iter: 46 08:03:27 -5.95 -3.67 -520.677954 2 1 +1.5664 iter: 47 08:04:30 -6.37 -3.68 -520.679238 2 1 +1.5627 iter: 48 08:05:33 -6.47 -3.65 -520.677514 2 1 +1.5683 iter: 49 08:06:35 -5.86 -3.74 -520.681005 2 1 +1.5439 iter: 50 08:07:38 -5.62 -3.85 -520.685166 2 1 +1.5181 iter: 51 08:08:40 -5.67 -3.78 -520.684184 2 1 +1.5140 iter: 52 08:09:43 -6.05 -3.94 -520.685350 2 1 +1.5096 iter: 53 08:10:46 -6.52 -3.96 -520.685252 2 1 +1.5114 iter: 54 08:11:48 -6.07 -3.95 -520.688008 2 1 +1.5048 iter: 55 08:12:51 -5.79 -3.80 -520.692663 2 1 +1.4802 iter: 56 08:13:53 -5.49 -3.79 -520.697325 2 1 +1.4535 iter: 57 08:14:56 -5.71 -3.79 -520.697476 2 1 +1.4553 iter: 58 08:15:58 -5.33 -3.80 -520.698656 2 1 +1.4474 iter: 59 08:17:01 -5.52 -3.30 -520.699296 2 1 +1.4519 iter: 60 08:18:04 -5.91 -4.04 -520.701394 2 1 +1.4430 iter: 61 08:19:06 -5.85 -4.03 -520.703985 2 1 +1.4315 iter: 62 08:20:09 -5.81 -3.96 -520.701527 2 1 +1.4469 iter: 63 08:21:12 -5.17 -3.96 -520.708635 2 1 +1.4113 iter: 64 08:22:14 -4.98 -3.91 -520.720146 3 1 +1.4462 iter: 65 08:23:17 -4.72 -3.11 -520.713512 3 1 +1.3950 iter: 66 08:24:19 -4.85 -3.94 -520.717229 2 1 +1.3922 iter: 67 08:25:22 -5.29 -3.91 -520.714900 2 1 +1.4196 iter: 68 08:26:25 -5.65 -3.83 -520.717767 2 1 +1.4235 iter: 69 08:27:27 -5.20 -3.96 -520.723279 2 1 +1.4253 iter: 70 08:28:30 -5.07 -4.12 -520.726956 2 1 +1.4461 iter: 71 08:29:33 -5.11 -4.20 -520.729861 2 1 +1.4744 iter: 72 08:30:35 -5.29 -4.17 -520.732463 2 1 +1.5035 iter: 73 08:31:38 -5.49 -4.20 -520.733665 2 1 +1.5238 iter: 74 08:32:40 -5.85 -4.21 -520.734391 2 1 +1.5443 iter: 75 08:33:43 -6.02 -4.09 -520.735196 2 1 +1.5765 iter: 76 08:34:46 -5.67 -4.18 -520.732068 2 1 +1.5681 iter: 77 08:35:48 -5.74 -4.04 -520.733333 2 1 +1.5650 iter: 78 08:36:51 -5.69 -4.08 -520.736008 2 1 +1.5659 iter: 79 08:37:54 -5.88 -4.16 -520.737099 2 1 +1.5891 iter: 80 08:38:56 -6.09 -4.26 -520.738312 2 1 +1.6080 iter: 81 08:39:59 -5.81 -4.18 -520.741368 2 1 +1.6754 iter: 82 08:41:02 -5.61 -4.39 -520.743991 2 1 +1.7370 iter: 83 08:42:05 -5.73 -4.38 -520.744274 2 1 +1.7521 iter: 84 08:43:07 -5.80 -4.31 -520.745096 2 1 +1.7888 iter: 85 08:44:10 -5.72 -4.30 -520.747985 2 1 +1.8586 iter: 86 08:45:12 -5.69 -4.27 -520.747961 2 1 +1.8982 iter: 87 08:46:15 -5.67 -4.37 -520.750874 2 1 +1.9591 iter: 88 08:47:18 -5.66 -4.20 -520.748568 2 1 +1.9337 iter: 89 08:48:21 -5.81 -3.72 -520.751710 2 1 +1.9913 iter: 90 08:49:23 -5.39 -3.86 -520.756152 2 1 +2.0998 iter: 91 08:50:26 -5.50 -4.11 -520.756753 2 1 +2.1299 iter: 92 08:51:28 -5.75 -4.07 -520.755653 2 1 +2.1009 iter: 93 08:52:31 -5.75 -3.96 -520.760039 2 1 +2.1316 iter: 94 08:53:34 -5.91 -4.05 -520.757680 2 1 +2.1214 iter: 95 08:54:36 -5.63 -4.08 -520.770217 2 1 +2.0942 iter: 96 08:55:39 -5.19 -3.30 -520.758838 2 1 +2.1895 iter: 97 08:56:42 -5.33 -4.01 -520.764199 2 1 +2.2880 iter: 98 08:57:44 -5.43 -3.94 -520.764886 2 1 +2.3281 iter: 99 08:58:47 -5.55 -3.97 -520.763436 2 1 +2.2737 iter: 100 08:59:49 -5.89 -3.94 -520.762814 2 1 +2.2421 iter: 101 09:00:52 -4.63 -3.93 -520.749621 3 1 +1.9225 iter: 102 09:01:55 -4.60 -3.45 -520.761264 2 1 +2.1320 iter: 103 09:02:57 -5.45 -4.24 -520.761742 2 1 +2.1246 iter: 104 09:04:00 -5.90 -4.11 -520.762279 2 1 +2.1236 iter: 105 09:05:03 -5.41 -4.14 -520.764826 2 1 +2.2246 iter: 106 09:06:05 -5.47 -4.13 -520.765114 2 1 +2.2752 iter: 107 09:07:08 -5.58 -4.11 -520.764104 2 1 +2.2278 iter: 108 09:08:10 -5.60 -3.84 -520.764660 2 1 +2.2947 iter: 109 09:09:13 -5.61 -3.71 -520.763629 2 1 +2.2253 iter: 110 09:10:16 -5.60 -4.00 -520.765724 2 1 +2.2817 iter: 111 09:11:18 -5.61 -4.19 -520.765328 2 1 +2.3355 iter: 112 09:12:21 -5.82 -3.85 -520.767729 2 1 +2.3656 iter: 113 09:13:23 -5.87 -3.93 -520.769409 2 1 +2.3670 iter: 114 09:14:26 -6.11 -4.37 -520.770585 2 1 +2.3849 iter: 115 09:15:28 -6.27 -4.40 -520.771300 2 1 +2.3924 iter: 116 09:16:31 -6.36 -4.40 -520.769037 2 1 +2.3791 iter: 117 09:17:34 -6.49 -4.31 -520.771821 2 1 +2.3882 iter: 118 09:18:36 -6.71 -4.22 -520.769964 2 1 +2.3952 iter: 119 09:19:39 -5.56 -3.97 -520.776579 2 1 +2.4424 iter: 120 09:20:42 -5.62 -4.32 -520.780205 2 1 +2.4803 iter: 121 09:21:44 -5.72 -4.33 -520.778293 2 1 +2.4739 iter: 122 09:22:47 -6.13 -4.04 -520.780352 2 1 +2.4910 iter: 123 09:23:49 -5.79 -4.17 -520.783789 2 1 +2.5212 iter: 124 09:24:52 -6.08 -4.29 -520.783089 2 1 +2.5242 iter: 125 09:25:55 -6.33 -4.20 -520.782153 2 1 +2.5145 iter: 126 09:26:57 -6.45 -4.14 -520.782998 2 1 +2.5318 iter: 127 09:28:00 -6.33 -3.96 -520.784614 2 1 +2.5400 iter: 128 09:29:03 -5.22 -4.16 -520.791042 2 1 +2.6155 iter: 129 09:30:05 -5.20 -4.30 -520.795273 2 1 +2.6631 iter: 130 09:31:08 -5.12 -4.09 -520.797367 2 1 +2.7058 iter: 131 09:32:10 -5.18 -4.31 -520.793472 2 1 +2.6633 iter: 132 09:33:13 -5.51 -4.02 -520.791424 2 1 +2.6423 iter: 133 09:34:16 -6.08 -4.00 -520.793568 2 1 +2.6523 iter: 134 09:35:18 -5.82 -4.17 -520.795225 2 1 +2.6806 iter: 135 09:36:21 -5.79 -4.16 -520.796277 2 1 +2.6944 iter: 136 09:37:23 -5.92 -4.30 -520.796906 2 1 +2.7067 iter: 137 09:38:26 -5.35 -4.26 -520.799006 2 1 +2.7492 iter: 138 09:39:28 -5.67 -4.54 -520.800265 2 1 +2.7453 iter: 139 09:40:31 -5.95 -4.30 -520.800422 2 1 +2.7553 iter: 140 09:41:34 -5.54 -4.55 -520.797782 2 1 +2.7252 iter: 141 09:42:36 -5.67 -4.23 -520.799710 2 1 +2.7408 iter: 142 09:43:39 -6.53 -4.56 -520.798928 2 1 +2.7392 iter: 143 09:44:42 -6.80 -4.31 -520.799127 2 1 +2.7370 iter: 144 09:45:44 -6.36 -4.43 -520.799912 2 1 +2.7308 iter: 145 09:46:46 -6.60 -4.95 -520.799688 2 1 +2.7212 iter: 146 09:47:49 -6.82 -4.93 -520.799851 2 1 +2.7129 iter: 147 09:48:52 -7.23 -5.10 -520.799661 2 1 +2.7075 iter: 148 09:49:54 -7.44 -5.09 -520.799771 2 1 +2.7007 Converged after 148 iterations. Dipole moment: (-55.313829, -48.768388, -0.226083) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.722011) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000643) 1 O ( 0.000000, 0.000000, 0.025849) 2 O ( 0.000000, 0.000000, -0.004163) 3 O ( 0.000000, 0.000000, -0.004164) 4 O ( 0.000000, 0.000000, -0.015363) 5 O ( 0.000000, 0.000000, -0.000770) 6 O ( 0.000000, 0.000000, 0.000048) 7 O ( 0.000000, 0.000000, 0.000025) 8 O ( 0.000000, 0.000000, -0.015005) 9 O ( 0.000000, 0.000000, -0.010469) 10 O ( 0.000000, 0.000000, 0.000917) 11 O ( 0.000000, 0.000000, 0.000958) 12 O ( 0.000000, 0.000000, 0.002232) 13 O ( 0.000000, 0.000000, -0.001297) 14 O ( 0.000000, 0.000000, 0.024579) 15 O ( 0.000000, 0.000000, -0.005235) 16 O ( 0.000000, 0.000000, -0.005232) 17 O ( 0.000000, 0.000000, -0.006102) 18 O ( 0.000000, 0.000000, 0.000532) 19 O ( 0.000000, 0.000000, -0.000371) 20 O ( 0.000000, 0.000000, -0.000392) 21 O ( 0.000000, 0.000000, -0.014133) 22 O ( 0.000000, 0.000000, -0.003076) 23 O ( 0.000000, 0.000000, 0.000935) 24 O ( 0.000000, 0.000000, 0.000936) 25 O ( 0.000000, 0.000000, -0.086372) 26 O ( 0.000000, 0.000000, 0.016389) 27 O ( 0.000000, 0.000000, 0.016169) 28 O ( 0.000000, 0.000000, -0.000621) 29 O ( 0.000000, 0.000000, 0.024406) 30 O ( 0.000000, 0.000000, -0.004224) 31 O ( 0.000000, 0.000000, -0.004221) 32 O ( 0.000000, 0.000000, -0.006232) 33 O ( 0.000000, 0.000000, -0.001511) 34 O ( 0.000000, 0.000000, 0.000054) 35 O ( 0.000000, 0.000000, 0.000032) 36 O ( 0.000000, 0.000000, -0.000226) 37 O ( 0.000000, 0.000000, -0.003459) 38 O ( 0.000000, 0.000000, 0.001072) 39 O ( 0.000000, 0.000000, 0.001111) 40 O ( 0.000000, 0.000000, -0.106517) 41 O ( 0.000000, 0.000000, 0.005447) 42 O ( 0.000000, 0.000000, 0.005355) 43 O ( 0.000000, 0.000000, 0.134786) 44 O ( 0.000000, 0.000000, 0.133115) 45 O ( 0.000000, 0.000000, 0.132872) 46 Ru ( 0.000000, 0.000000, -0.047690) 47 Ru ( 0.000000, 0.000000, 0.539998) 48 Ru ( 0.000000, 0.000000, -0.036096) 49 Ru ( 0.000000, 0.000000, 0.003229) 50 Ru ( 0.000000, 0.000000, 0.007015) 51 Ru ( 0.000000, 0.000000, -0.099967) 52 Ru ( 0.000000, 0.000000, -0.007412) 53 Ru ( 0.000000, 0.000000, -0.134821) 54 Ru ( 0.000000, 0.000000, -0.082220) 55 Ru ( 0.000000, 0.000000, 0.533383) 56 Ru ( 0.000000, 0.000000, -0.045353) 57 Ru ( 0.000000, 0.000000, -0.012294) 58 Ru ( 0.000000, 0.000000, 0.076129) 59 Ru ( 0.000000, 0.000000, -0.103958) 60 Ru ( 0.000000, 0.000000, -0.794204) 61 Ru ( 0.000000, 0.000000, -0.087322) 62 Ru ( 0.000000, 0.000000, 0.538639) 63 Ru ( 0.000000, 0.000000, -0.044230) 64 Ru ( 0.000000, 0.000000, 0.006527) 65 Ru ( 0.000000, 0.000000, 0.064450) 66 Ru ( 0.000000, 0.000000, -0.113418) 67 Ru ( 0.000000, 0.000000, -0.088205) 68 O ( 0.000000, 0.000000, 0.316311) 69 O ( 0.000000, 0.000000, 0.315829) 70 O ( 0.000000, 0.000000, -0.006951) 71 Ni ( 0.000000, 0.000000, 0.773429) 72 Ni ( 0.000000, 0.000000, 0.705589) 73 O ( 0.000000, 0.000000, 0.002146) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +397.458477 Potential: -553.217155 External: +0.000000 XC: -388.278155 Entropy (-ST): -1.609905 Local: +24.042015 -------------------------- Free energy: -521.604723 Extrapolated: -520.799771 Dipole-layer corrected work functions: 5.647991, 6.333907 eV Spin contamination: 2.390362 electrons Fermi level: -5.99095 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15074 0.27724 -5.93884 0.12420 0 341 -6.04942 0.21405 -5.92756 0.11554 0 342 -5.98941 0.16538 -5.92172 0.11118 0 343 -5.93802 0.12356 -5.86406 0.07315 1 340 -6.13122 0.26754 -5.98987 0.16577 1 341 -6.12228 0.26269 -5.93086 0.11805 1 342 -6.06584 0.22631 -5.90557 0.09955 1 343 -6.01599 0.18743 -5.89284 0.09089 No gap Forces in eV/Ang: 0 O -0.00028 -0.00187 -0.32672 1 O 0.00045 -0.00198 0.43217 2 O -0.47521 0.00243 -0.66653 3 O 0.47535 0.00242 -0.66629 4 O 0.00698 0.00374 -0.01805 5 O -0.00300 -0.01835 0.32442 6 O -0.02662 0.02193 -0.04952 7 O 0.02542 0.02129 -0.05355 8 O 0.00278 0.06396 0.09318 9 O -0.00726 0.00586 0.01775 10 O -0.00346 0.00209 0.01957 11 O 0.00649 0.00265 0.02084 12 O 0.02506 -0.07831 0.02796 13 O -0.00035 -0.00860 -0.35177 14 O 0.00080 0.00968 0.45590 15 O -0.46638 0.00058 -0.66470 16 O 0.46659 0.00056 -0.66452 17 O 0.00629 0.00309 -0.01545 18 O -0.00178 0.10576 0.14686 19 O -0.05838 0.00160 -0.02168 20 O 0.05717 0.00217 -0.02510 21 O -0.00203 0.04626 0.03155 22 O -0.00220 -0.01240 -0.02827 23 O 0.02045 -0.00133 0.00990 24 O -0.01416 -0.00219 0.02043 25 O 0.00681 0.12935 -0.02444 26 O 0.11083 -0.01034 0.11001 27 O -0.10997 -0.01084 0.11967 28 O -0.00033 0.01644 -0.34109 29 O 0.00030 -0.01225 0.45866 30 O -0.47573 -0.00220 -0.66599 31 O 0.47584 -0.00215 -0.66580 32 O 0.00028 -0.00389 -0.00562 33 O -0.00274 -0.05554 0.22909 34 O -0.02325 -0.01791 -0.05336 35 O 0.02234 -0.01789 -0.05697 36 O 0.00183 -0.02480 -0.03877 37 O 0.00075 0.03517 -0.04413 38 O -0.01039 0.00793 0.01247 39 O 0.01338 0.00810 0.01379 40 O 0.00359 -0.17106 0.04340 41 O 0.02062 0.07776 0.04827 42 O -0.02292 0.08630 0.04741 43 O 0.00009 -0.00078 1.52015 44 O 0.00012 -0.00346 1.51107 45 O 0.00012 0.00195 1.51214 46 Ru -0.00013 0.00115 1.65990 47 Ru -0.00067 0.01334 -2.46255 48 Ru -0.00185 0.00352 0.23298 49 Ru 0.00281 -0.06281 -0.37364 50 Ru 0.00233 -0.03402 -0.01356 51 Ru 0.00119 0.03126 0.01518 52 Ru -0.00245 -0.03207 0.03077 53 Ru -0.00087 -0.22503 -0.09197 54 Ru 0.00000 -0.00575 1.64998 55 Ru -0.00081 -0.00112 -2.43415 56 Ru -0.00265 -0.00594 0.51714 57 Ru 0.00201 0.01504 -0.40085 58 Ru -0.00075 -0.02719 -0.03506 59 Ru 0.00236 0.01188 -0.09868 60 Ru -0.00218 0.06967 0.06536 61 Ru -0.00005 0.00500 1.64789 62 Ru -0.00049 -0.01050 -2.46232 63 Ru -0.00073 0.02200 0.51949 64 Ru 0.00273 0.04720 -0.34646 65 Ru 0.00119 -0.00240 -0.02996 66 Ru 0.00188 -0.00662 0.01821 67 Ru -0.00295 0.18433 -0.20044 68 O -0.00516 -0.29540 0.17897 69 O -0.00689 0.29291 0.16190 70 O -0.00888 -0.01953 0.04428 71 Ni -0.00205 0.03940 -0.19588 72 Ni -0.00080 -0.00148 -0.21114 73 O -0.02628 -0.07102 0.02786 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu OO O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196377 0.001223 20.151339 ( 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 -0.001970 0.001375 23.425065 ( 0.0000, 0.0000, 0.0000) 9 O 3.196281 0.007991 22.803675 ( 0.0000, 0.0000, 0.0000) 10 O 1.245014 1.538237 21.409838 ( 0.0000, 0.0000, 0.0000) 11 O 5.145474 1.537587 21.407720 ( 0.0000, 0.0000, 0.0000) 12 O 4.463884 1.569971 24.803056 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195599 3.113559 20.188159 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.004335 3.050051 23.324810 ( 0.0000, 0.0000, 0.0000) 22 O 3.194028 3.063787 22.627284 ( 0.0000, 0.0000, 0.0000) 23 O 1.230746 4.673463 21.422798 ( 0.0000, 0.0000, 0.0000) 24 O 5.158495 4.672872 21.419054 ( 0.0000, 0.0000, 0.0000) 25 O -0.007109 3.197375 25.893081 ( 0.0000, 0.0000, 0.0000) 26 O 4.505720 4.659624 24.366588 ( 0.0000, 0.0000, 0.0000) 27 O 1.883335 4.659133 24.366410 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196299 6.219374 20.188899 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002850 6.282759 23.347157 ( 0.0000, 0.0000, 0.0000) 37 O 3.193376 6.272891 22.632976 ( 0.0000, 0.0000, 0.0000) 38 O 1.245666 7.797613 21.417576 ( 0.0000, 0.0000, 0.0000) 39 O 5.146007 7.797660 21.416463 ( 0.0000, 0.0000, 0.0000) 40 O -0.004880 6.146096 25.805700 ( 0.0000, 0.0000, 0.0000) 41 O 4.457568 7.786212 24.811550 ( 0.0000, 0.0000, 0.0000) 42 O 1.934154 7.786350 24.812690 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002112 0.006901 21.425831 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195304 1.512898 21.475478 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196739 0.010531 24.981996 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002567 1.646990 24.622780 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002668 3.095469 21.393719 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194521 4.667632 21.467547 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.003375 4.634327 24.727973 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002465 6.247307 21.407644 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195601 7.821161 21.478904 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001999 7.704649 24.630997 ( 0.0000, 0.0000, 0.0000) 68 O 3.187656 5.305502 26.519110 ( 0.0000, 0.0000, 0.0000) 69 O 3.188757 4.022218 26.520581 ( 0.0000, 0.0000, 0.0000) 70 O 3.202182 0.034357 26.686355 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.194427 6.135323 24.629454 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194407 3.195235 24.623506 ( 0.0000, 0.0000, 2.8000) 73 O 1.926532 1.569436 24.805134 ( 0.0000, 0.0000, 0.0000) 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 09:52:10 -3.23 +inf -520.842811 3 1 +2.6969 iter: 2 09:53:13 -3.55 -3.03 -520.905534 3 1 +2.8369 iter: 3 09:54:16 -3.55 -2.57 -521.113198 3 1 +2.4031 iter: 4 09:55:19 -3.75 -2.38 -520.810235 3 1 +2.5783 iter: 5 09:56:22 -4.17 -3.33 -520.805852 3 1 +2.6803 iter: 6 09:57:25 -4.71 -3.22 -520.806352 2 1 +2.6866 iter: 7 09:58:28 -5.11 -3.47 -520.807544 2 1 +2.6758 iter: 8 09:59:31 -5.47 -3.91 -520.806871 2 1 +2.6740 iter: 9 10:00:33 -5.24 -3.81 -520.809425 2 1 +2.6593 iter: 10 10:01:36 -5.49 -3.85 -520.808388 2 1 +2.6544 iter: 11 10:02:39 -5.64 -4.09 -520.808273 2 1 +2.6544 iter: 12 10:03:42 -6.25 -4.39 -520.808137 2 1 +2.6511 iter: 13 10:04:45 -6.58 -4.29 -520.808034 2 1 +2.6517 iter: 14 10:05:47 -7.13 -4.63 -520.807956 2 1 +2.6514 iter: 15 10:06:50 -7.44 -4.59 -520.808444 2 1 +2.6488 Converged after 15 iterations. Dipole moment: (-55.322302, -48.777480, -0.223232) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.660195) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000107) 1 O ( 0.000000, 0.000000, 0.025517) 2 O ( 0.000000, 0.000000, -0.006092) 3 O ( 0.000000, 0.000000, -0.006093) 4 O ( 0.000000, 0.000000, -0.015286) 5 O ( 0.000000, 0.000000, -0.000289) 6 O ( 0.000000, 0.000000, -0.000151) 7 O ( 0.000000, 0.000000, -0.000173) 8 O ( 0.000000, 0.000000, -0.014987) 9 O ( 0.000000, 0.000000, -0.010162) 10 O ( 0.000000, 0.000000, 0.000848) 11 O ( 0.000000, 0.000000, 0.000887) 12 O ( 0.000000, 0.000000, 0.002388) 13 O ( 0.000000, 0.000000, -0.001976) 14 O ( 0.000000, 0.000000, 0.024095) 15 O ( 0.000000, 0.000000, -0.007010) 16 O ( 0.000000, 0.000000, -0.007008) 17 O ( 0.000000, 0.000000, -0.006107) 18 O ( 0.000000, 0.000000, 0.000928) 19 O ( 0.000000, 0.000000, -0.000535) 20 O ( 0.000000, 0.000000, -0.000556) 21 O ( 0.000000, 0.000000, -0.013900) 22 O ( 0.000000, 0.000000, -0.002329) 23 O ( 0.000000, 0.000000, 0.000864) 24 O ( 0.000000, 0.000000, 0.000865) 25 O ( 0.000000, 0.000000, -0.088139) 26 O ( 0.000000, 0.000000, 0.017023) 27 O ( 0.000000, 0.000000, 0.016819) 28 O ( 0.000000, 0.000000, -0.001324) 29 O ( 0.000000, 0.000000, 0.023927) 30 O ( 0.000000, 0.000000, -0.006163) 31 O ( 0.000000, 0.000000, -0.006159) 32 O ( 0.000000, 0.000000, -0.006238) 33 O ( 0.000000, 0.000000, -0.001027) 34 O ( 0.000000, 0.000000, -0.000145) 35 O ( 0.000000, 0.000000, -0.000167) 36 O ( 0.000000, 0.000000, -0.000339) 37 O ( 0.000000, 0.000000, -0.002702) 38 O ( 0.000000, 0.000000, 0.000990) 39 O ( 0.000000, 0.000000, 0.001027) 40 O ( 0.000000, 0.000000, -0.107168) 41 O ( 0.000000, 0.000000, 0.005641) 42 O ( 0.000000, 0.000000, 0.005554) 43 O ( 0.000000, 0.000000, 0.137248) 44 O ( 0.000000, 0.000000, 0.134711) 45 O ( 0.000000, 0.000000, 0.134494) 46 Ru ( 0.000000, 0.000000, -0.076580) 47 Ru ( 0.000000, 0.000000, 0.548952) 48 Ru ( 0.000000, 0.000000, -0.043225) 49 Ru ( 0.000000, 0.000000, 0.007509) 50 Ru ( 0.000000, 0.000000, 0.004235) 51 Ru ( 0.000000, 0.000000, -0.095440) 52 Ru ( 0.000000, 0.000000, -0.007918) 53 Ru ( 0.000000, 0.000000, -0.132769) 54 Ru ( 0.000000, 0.000000, -0.105696) 55 Ru ( 0.000000, 0.000000, 0.536789) 56 Ru ( 0.000000, 0.000000, -0.051584) 57 Ru ( 0.000000, 0.000000, -0.008146) 58 Ru ( 0.000000, 0.000000, 0.075572) 59 Ru ( 0.000000, 0.000000, -0.102184) 60 Ru ( 0.000000, 0.000000, -0.796214) 61 Ru ( 0.000000, 0.000000, -0.111039) 62 Ru ( 0.000000, 0.000000, 0.547831) 63 Ru ( 0.000000, 0.000000, -0.050531) 64 Ru ( 0.000000, 0.000000, 0.011073) 65 Ru ( 0.000000, 0.000000, 0.063744) 66 Ru ( 0.000000, 0.000000, -0.109173) 67 Ru ( 0.000000, 0.000000, -0.085273) 68 O ( 0.000000, 0.000000, 0.317160) 69 O ( 0.000000, 0.000000, 0.316625) 70 O ( 0.000000, 0.000000, -0.007427) 71 Ni ( 0.000000, 0.000000, 0.773621) 72 Ni ( 0.000000, 0.000000, 0.704334) 73 O ( 0.000000, 0.000000, 0.002311) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +398.226543 Potential: -553.820194 External: +0.000000 XC: -388.462899 Entropy (-ST): -1.607737 Local: +24.051975 -------------------------- Free energy: -521.612312 Extrapolated: -520.808444 Dipole-layer corrected work functions: 5.647363, 6.324631 eV Spin contamination: 2.484946 electrons Fermi level: -5.98600 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.14586 0.27728 -5.93262 0.12322 0 341 -6.04364 0.21341 -5.92235 0.11535 0 342 -5.98581 0.16651 -5.92148 0.11469 0 343 -5.93419 0.12443 -5.86004 0.07368 1 340 -6.12563 0.26720 -5.98827 0.16856 1 341 -6.11707 0.26255 -5.92431 0.11683 1 342 -6.05750 0.22384 -5.90204 0.10054 1 343 -6.00671 0.18387 -5.88810 0.09103 No gap Forces in eV/Ang: 0 O -0.00028 -0.00173 -0.32671 1 O 0.00039 -0.00200 0.43254 2 O -0.47428 0.00252 -0.66589 3 O 0.47441 0.00251 -0.66567 4 O 0.00593 0.00460 -0.01187 5 O -0.00291 -0.01793 0.32490 6 O -0.02624 0.02210 -0.04921 7 O 0.02508 0.02143 -0.05295 8 O 0.00252 0.05285 0.05872 9 O -0.00665 0.00576 0.01768 10 O -0.00364 -0.00113 0.02032 11 O 0.00686 -0.00082 0.02244 12 O 0.02453 -0.06447 0.03053 13 O -0.00033 -0.00956 -0.35068 14 O 0.00075 0.01015 0.45563 15 O -0.46473 0.00057 -0.66405 16 O 0.46493 0.00055 -0.66388 17 O 0.00545 0.00398 -0.01568 18 O -0.00183 0.10550 0.14264 19 O -0.05831 0.00171 -0.02132 20 O 0.05714 0.00219 -0.02466 21 O -0.00161 0.01529 0.03003 22 O -0.00231 -0.00106 -0.03214 23 O 0.01598 -0.00301 0.00451 24 O -0.01028 -0.00323 0.01469 25 O 0.00703 0.10461 -0.03649 26 O 0.08213 -0.00336 0.10903 27 O -0.07832 -0.00491 0.11296 28 O -0.00032 0.01696 -0.34058 29 O 0.00031 -0.01277 0.45847 30 O -0.47466 -0.00232 -0.66534 31 O 0.47477 -0.00227 -0.66515 32 O 0.00060 -0.00242 -0.00974 33 O -0.00284 -0.05582 0.22452 34 O -0.02305 -0.01818 -0.05266 35 O 0.02215 -0.01805 -0.05611 36 O 0.00190 -0.00451 -0.04734 37 O 0.00107 0.02380 -0.04224 38 O -0.00580 0.00606 0.01527 39 O 0.00855 0.00612 0.01713 40 O -0.00023 -0.11551 0.03895 41 O 0.02576 0.06051 0.04747 42 O -0.03040 0.06820 0.04869 43 O 0.00009 -0.00084 1.51790 44 O 0.00011 -0.00351 1.51031 45 O 0.00011 0.00211 1.51132 46 Ru -0.00013 0.00118 1.65907 47 Ru -0.00064 0.01288 -2.46213 48 Ru -0.00167 0.00376 0.23296 49 Ru 0.00278 -0.06269 -0.37398 50 Ru 0.00214 -0.01369 -0.01808 51 Ru 0.00119 0.00792 0.00754 52 Ru -0.00240 -0.01413 0.05466 53 Ru -0.00096 -0.12573 -0.06486 54 Ru 0.00000 -0.00556 1.64850 55 Ru -0.00079 -0.00112 -2.43220 56 Ru -0.00251 -0.00635 0.51292 57 Ru 0.00201 0.01569 -0.40143 58 Ru 0.00053 -0.01036 -0.00499 59 Ru 0.00210 0.00829 -0.06907 60 Ru -0.00162 0.05397 0.05083 61 Ru -0.00005 0.00471 1.64637 62 Ru -0.00047 -0.01006 -2.46196 63 Ru -0.00077 0.02232 0.51618 64 Ru 0.00269 0.04591 -0.34758 65 Ru 0.00164 -0.01254 -0.01786 66 Ru 0.00156 0.01389 0.00649 67 Ru -0.00212 0.09707 -0.13742 68 O 0.00108 0.01763 0.17408 69 O -0.00237 -0.02073 0.15567 70 O -0.00946 -0.01789 0.03884 71 Ni -0.00172 0.04622 -0.17678 72 Ni -0.00050 -0.02091 -0.18929 73 O -0.02622 -0.05930 0.03007 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu OO O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196645 0.001412 20.150755 ( 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 -0.001858 0.003785 23.427998 ( 0.0000, 0.0000, 0.0000) 9 O 3.195987 0.008241 22.804439 ( 0.0000, 0.0000, 0.0000) 10 O 1.244858 1.538226 21.410706 ( 0.0000, 0.0000, 0.0000) 11 O 5.145766 1.537591 21.408670 ( 0.0000, 0.0000, 0.0000) 12 O 4.464949 1.567028 24.804344 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195844 3.113720 20.187485 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.004409 3.051069 23.326124 ( 0.0000, 0.0000, 0.0000) 22 O 3.193930 3.063610 22.625941 ( 0.0000, 0.0000, 0.0000) 23 O 1.231487 4.673352 21.423055 ( 0.0000, 0.0000, 0.0000) 24 O 5.158006 4.672744 21.419755 ( 0.0000, 0.0000, 0.0000) 25 O -0.006808 3.202176 25.891646 ( 0.0000, 0.0000, 0.0000) 26 O 4.509596 4.659398 24.371305 ( 0.0000, 0.0000, 0.0000) 27 O 1.879589 4.658853 24.371363 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196321 6.219252 20.188526 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002769 6.282330 23.345213 ( 0.0000, 0.0000, 0.0000) 37 O 3.193418 6.274049 22.631131 ( 0.0000, 0.0000, 0.0000) 38 O 1.245362 7.797896 21.418203 ( 0.0000, 0.0000, 0.0000) 39 O 5.146432 7.797947 21.417164 ( 0.0000, 0.0000, 0.0000) 40 O -0.004846 6.140469 25.807432 ( 0.0000, 0.0000, 0.0000) 41 O 4.458621 7.789023 24.813608 ( 0.0000, 0.0000, 0.0000) 42 O 1.932928 7.789503 24.814777 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002017 0.006075 21.425103 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195356 1.513509 21.475892 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196635 0.009714 24.984080 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002607 1.640416 24.619667 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002660 3.094828 21.393156 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194615 4.668031 21.464224 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.003452 4.636838 24.730335 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002400 6.246882 21.406733 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195672 7.821523 21.479319 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002101 7.709847 24.624337 ( 0.0000, 0.0000, 0.0000) 68 O 3.187630 5.302646 26.526680 ( 0.0000, 0.0000, 0.0000) 69 O 3.188603 4.024947 26.527373 ( 0.0000, 0.0000, 0.0000) 70 O 3.201781 0.033566 26.688095 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.194349 6.137239 24.621604 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194382 3.194557 24.615083 ( 0.0000, 0.0000, 2.8000) 73 O 1.925399 1.566741 24.806406 ( 0.0000, 0.0000, 0.0000) 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 10:09:05 -2.61 +inf -521.082350 3 1 +2.8772 iter: 2 10:10:08 -2.03 -2.38 -548.605082 3 1 +1.6526 iter: 3 10:11:11 -2.18 -1.41 -521.041320 4 1 +1.6891 iter: 4 10:12:14 -2.72 -2.26 -520.841258 3 1 +2.2355 iter: 5 10:13:17 -3.10 -2.73 -520.826533 3 1 +2.4525 iter: 6 10:14:19 -3.47 -2.99 -520.818237 2 1 +2.5724 iter: 7 10:15:23 -3.91 -3.42 -520.817940 3 1 +2.6211 iter: 8 10:16:25 -4.39 -3.54 -520.831392 2 1 +2.6075 iter: 9 10:17:28 -4.76 -3.19 -520.818750 3 1 +2.6284 iter: 10 10:18:31 -5.10 -3.72 -520.819671 2 1 +2.6408 iter: 11 10:19:34 -5.19 -3.76 -520.819934 2 1 +2.6329 iter: 12 10:20:37 -5.31 -3.72 -520.819876 2 1 +2.6474 iter: 13 10:21:39 -5.48 -3.68 -520.819286 3 1 +2.6418 iter: 14 10:22:42 -5.83 -4.16 -520.820664 2 1 +2.6349 iter: 15 10:23:45 -6.05 -3.96 -520.818539 2 1 +2.6425 iter: 16 10:24:48 -6.34 -3.90 -520.819616 2 1 +2.6399 iter: 17 10:25:50 -6.73 -4.29 -520.819430 2 1 +2.6386 iter: 18 10:26:53 -7.01 -4.32 -520.819643 2 1 +2.6389 iter: 19 10:27:56 -7.16 -4.30 -520.819708 2 1 +2.6363 iter: 20 10:28:59 -6.89 -4.42 -520.820349 2 1 +2.6333 iter: 21 10:30:03 -7.06 -4.39 -520.819492 2 1 +2.6362 iter: 22 10:31:05 -6.85 -4.32 -520.820330 2 1 +2.6332 iter: 23 10:32:08 -7.01 -4.58 -520.820191 2 1 +2.6320 iter: 24 10:33:11 -7.22 -4.86 -520.820383 2 1 +2.6313 iter: 25 10:34:13 -7.66 -4.89 -520.820407 2 1 +2.6301 Converged after 25 iterations. Dipole moment: (-55.345946, -48.854159, -0.222529) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.631270) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000865) 1 O ( 0.000000, 0.000000, 0.025516) 2 O ( 0.000000, 0.000000, -0.007750) 3 O ( 0.000000, 0.000000, -0.007751) 4 O ( 0.000000, 0.000000, -0.015578) 5 O ( 0.000000, 0.000000, 0.000269) 6 O ( 0.000000, 0.000000, -0.000276) 7 O ( 0.000000, 0.000000, -0.000295) 8 O ( 0.000000, 0.000000, -0.015602) 9 O ( 0.000000, 0.000000, -0.009993) 10 O ( 0.000000, 0.000000, 0.000723) 11 O ( 0.000000, 0.000000, 0.000757) 12 O ( 0.000000, 0.000000, 0.003264) 13 O ( 0.000000, 0.000000, -0.002523) 14 O ( 0.000000, 0.000000, 0.024015) 15 O ( 0.000000, 0.000000, -0.008466) 16 O ( 0.000000, 0.000000, -0.008465) 17 O ( 0.000000, 0.000000, -0.006130) 18 O ( 0.000000, 0.000000, 0.001284) 19 O ( 0.000000, 0.000000, -0.000669) 20 O ( 0.000000, 0.000000, -0.000687) 21 O ( 0.000000, 0.000000, -0.013309) 22 O ( 0.000000, 0.000000, -0.000654) 23 O ( 0.000000, 0.000000, 0.000763) 24 O ( 0.000000, 0.000000, 0.000767) 25 O ( 0.000000, 0.000000, -0.094796) 26 O ( 0.000000, 0.000000, 0.019935) 27 O ( 0.000000, 0.000000, 0.019775) 28 O ( 0.000000, 0.000000, -0.001952) 29 O ( 0.000000, 0.000000, 0.023853) 30 O ( 0.000000, 0.000000, -0.007832) 31 O ( 0.000000, 0.000000, -0.007830) 32 O ( 0.000000, 0.000000, -0.006249) 33 O ( 0.000000, 0.000000, -0.000473) 34 O ( 0.000000, 0.000000, -0.000271) 35 O ( 0.000000, 0.000000, -0.000288) 36 O ( 0.000000, 0.000000, -0.000578) 37 O ( 0.000000, 0.000000, -0.001011) 38 O ( 0.000000, 0.000000, 0.000825) 39 O ( 0.000000, 0.000000, 0.000857) 40 O ( 0.000000, 0.000000, -0.111793) 41 O ( 0.000000, 0.000000, 0.006447) 42 O ( 0.000000, 0.000000, 0.006372) 43 O ( 0.000000, 0.000000, 0.138523) 44 O ( 0.000000, 0.000000, 0.135447) 45 O ( 0.000000, 0.000000, 0.135260) 46 Ru ( 0.000000, 0.000000, -0.104256) 47 Ru ( 0.000000, 0.000000, 0.556783) 48 Ru ( 0.000000, 0.000000, -0.048058) 49 Ru ( 0.000000, 0.000000, 0.011408) 50 Ru ( 0.000000, 0.000000, 0.000666) 51 Ru ( 0.000000, 0.000000, -0.092798) 52 Ru ( 0.000000, 0.000000, -0.011425) 53 Ru ( 0.000000, 0.000000, -0.128818) 54 Ru ( 0.000000, 0.000000, -0.126650) 55 Ru ( 0.000000, 0.000000, 0.539966) 56 Ru ( 0.000000, 0.000000, -0.055906) 57 Ru ( 0.000000, 0.000000, -0.004276) 58 Ru ( 0.000000, 0.000000, 0.074569) 59 Ru ( 0.000000, 0.000000, -0.098519) 60 Ru ( 0.000000, 0.000000, -0.804795) 61 Ru ( 0.000000, 0.000000, -0.132097) 62 Ru ( 0.000000, 0.000000, 0.555856) 63 Ru ( 0.000000, 0.000000, -0.055013) 64 Ru ( 0.000000, 0.000000, 0.015283) 65 Ru ( 0.000000, 0.000000, 0.062761) 66 Ru ( 0.000000, 0.000000, -0.106685) 67 Ru ( 0.000000, 0.000000, -0.079681) 68 O ( 0.000000, 0.000000, 0.319878) 69 O ( 0.000000, 0.000000, 0.319215) 70 O ( 0.000000, 0.000000, -0.009652) 71 Ni ( 0.000000, 0.000000, 0.787471) 72 Ni ( 0.000000, 0.000000, 0.717450) 73 O ( 0.000000, 0.000000, 0.003220) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +399.379796 Potential: -554.743001 External: +0.000000 XC: -388.689843 Entropy (-ST): -1.604267 Local: +24.034775 -------------------------- Free energy: -521.622540 Extrapolated: -520.820407 Dipole-layer corrected work functions: 5.648213, 6.323348 eV Spin contamination: 2.585519 electrons Fermi level: -5.98578 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.14546 0.27719 -5.93068 0.12187 0 341 -6.04380 0.21370 -5.92468 0.11728 0 342 -5.98632 0.16711 -5.92029 0.11396 0 343 -5.94170 0.13052 -5.85923 0.07334 1 340 -6.12622 0.26763 -5.98976 0.16998 1 341 -6.11809 0.26323 -5.91964 0.11348 1 342 -6.05427 0.22161 -5.90211 0.10074 1 343 -6.00150 0.17974 -5.88881 0.09164 No gap Forces in eV/Ang: 0 O -0.00029 -0.00107 -0.32466 1 O 0.00023 -0.00209 0.43452 2 O -0.47341 0.00233 -0.66749 3 O 0.47352 0.00233 -0.66730 4 O 0.00242 0.00641 0.00446 5 O -0.00291 -0.01730 0.32655 6 O -0.02515 0.02230 -0.04985 7 O 0.02416 0.02160 -0.05319 8 O -0.00058 0.01826 -0.04159 9 O -0.00471 0.00535 0.01558 10 O -0.00146 -0.00586 0.01222 11 O 0.00513 -0.00607 0.01596 12 O 0.01881 -0.03740 0.01168 13 O -0.00031 -0.01170 -0.34767 14 O 0.00062 0.01057 0.45656 15 O -0.46314 0.00050 -0.66573 16 O 0.46332 0.00049 -0.66557 17 O 0.00263 -0.00256 -0.01234 18 O -0.00205 0.10453 0.13920 19 O -0.05849 0.00198 -0.02125 20 O 0.05741 0.00236 -0.02436 21 O -0.00050 -0.03300 0.01587 22 O -0.00218 0.02232 -0.04646 23 O 0.00447 -0.00816 -0.00757 24 O -0.00082 -0.00680 0.00062 25 O 0.00721 0.03763 -0.05582 26 O 0.00588 0.01234 0.09050 27 O -0.01179 0.00546 0.07763 28 O -0.00029 0.01780 -0.33894 29 O 0.00034 -0.01329 0.45934 30 O -0.47356 -0.00216 -0.66687 31 O 0.47367 -0.00213 -0.66670 32 O 0.00093 0.01068 -0.01521 33 O -0.00293 -0.05612 0.21654 34 O -0.02220 -0.01823 -0.05267 35 O 0.02139 -0.01800 -0.05588 36 O 0.00146 0.02297 -0.05631 37 O 0.00181 -0.00566 -0.04500 38 O 0.00317 -0.00262 0.00865 39 O -0.00105 -0.00270 0.01098 40 O -0.00715 0.00197 0.04114 41 O 0.03209 0.02890 0.02759 42 O -0.04431 0.03154 0.03140 43 O 0.00010 -0.00087 1.51720 44 O 0.00010 -0.00421 1.51084 45 O 0.00010 0.00294 1.51178 46 Ru -0.00013 0.00118 1.65507 47 Ru -0.00057 0.01297 -2.46523 48 Ru -0.00092 0.00433 0.23110 49 Ru 0.00249 -0.06011 -0.37524 50 Ru 0.00204 0.01513 -0.03928 51 Ru 0.00124 -0.02373 -0.00636 52 Ru -0.00358 0.01294 0.05477 53 Ru 0.00021 -0.02680 -0.02785 54 Ru -0.00001 -0.00561 1.64444 55 Ru -0.00073 -0.00111 -2.43281 56 Ru -0.00194 -0.00670 0.50434 57 Ru 0.00199 0.01661 -0.40454 58 Ru 0.00213 0.00957 0.04003 59 Ru 0.00193 0.00567 -0.04149 60 Ru 0.00091 0.03300 0.05314 61 Ru -0.00005 0.00466 1.64237 62 Ru -0.00045 -0.01020 -2.46505 63 Ru -0.00091 0.02220 0.50870 64 Ru 0.00249 0.04258 -0.34993 65 Ru 0.00238 -0.02083 -0.00195 66 Ru 0.00092 0.04189 -0.01329 67 Ru -0.00065 0.02678 -0.04197 68 O 0.00570 0.21695 0.14027 69 O -0.00030 -0.21804 0.12364 70 O -0.00958 -0.01601 0.05144 71 Ni -0.00086 0.02953 -0.11185 72 Ni 0.00023 -0.02905 -0.11887 73 O -0.02389 -0.03578 0.01150 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu OO O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196919 0.001710 20.150370 ( 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 -0.001786 0.006178 23.429471 ( 0.0000, 0.0000, 0.0000) 9 O 3.195638 0.008568 22.805417 ( 0.0000, 0.0000, 0.0000) 10 O 1.244706 1.538097 21.411668 ( 0.0000, 0.0000, 0.0000) 11 O 5.146114 1.537472 21.409781 ( 0.0000, 0.0000, 0.0000) 12 O 4.466241 1.563715 24.805591 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196105 3.113768 20.186661 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.004482 3.051285 23.327538 ( 0.0000, 0.0000, 0.0000) 22 O 3.193801 3.063942 22.623772 ( 0.0000, 0.0000, 0.0000) 23 O 1.232204 4.673075 21.423105 ( 0.0000, 0.0000, 0.0000) 24 O 5.157579 4.672483 21.420354 ( 0.0000, 0.0000, 0.0000) 25 O -0.006398 3.207001 25.889244 ( 0.0000, 0.0000, 0.0000) 26 O 4.512946 4.659478 24.377198 ( 0.0000, 0.0000, 0.0000) 27 O 1.876157 4.658725 24.377158 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196359 6.219421 20.187894 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002671 6.282402 23.342381 ( 0.0000, 0.0000, 0.0000) 37 O 3.193494 6.274887 22.628564 ( 0.0000, 0.0000, 0.0000) 38 O 1.245171 7.798061 21.418871 ( 0.0000, 0.0000, 0.0000) 39 O 5.146771 7.798113 21.417943 ( 0.0000, 0.0000, 0.0000) 40 O -0.004967 6.135743 25.809839 ( 0.0000, 0.0000, 0.0000) 41 O 4.460190 7.792051 24.815877 ( 0.0000, 0.0000, 0.0000) 42 O 1.930936 7.792865 24.817145 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001892 0.005647 21.423588 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195426 1.513584 21.476114 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196464 0.009259 24.986830 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002631 1.633817 24.616344 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002612 3.094428 21.393473 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194738 4.668513 21.460367 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.003492 4.639730 24.733621 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002293 6.246124 21.405880 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195752 7.822677 21.479403 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002201 7.715292 24.617632 ( 0.0000, 0.0000, 0.0000) 68 O 3.187698 5.303068 26.536042 ( 0.0000, 0.0000, 0.0000) 69 O 3.188435 4.024408 26.535732 ( 0.0000, 0.0000, 0.0000) 70 O 3.201237 0.032542 26.690781 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.194264 6.139378 24.612624 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194366 3.193485 24.605466 ( 0.0000, 0.0000, 2.8000) 73 O 1.923931 1.563676 24.807641 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:36:30 -2.57 +inf -520.865126 3 1 +2.7362 iter: 2 10:37:33 -2.93 -2.84 -523.132956 3 1 +2.0952 iter: 3 10:38:35 -2.99 -1.94 -520.779432 3 1 +2.3794 iter: 4 10:39:38 -3.74 -3.00 -520.821443 3 1 +2.5572 iter: 5 10:40:41 -3.96 -3.31 -520.823817 3 1 +2.6454 iter: 6 10:41:44 -4.33 -3.21 -520.826836 2 1 +2.6522 iter: 7 10:42:47 -4.75 -3.46 -520.829991 2 1 +2.6360 iter: 8 10:43:49 -5.26 -3.51 -520.826993 2 1 +2.6422 iter: 9 10:44:52 -5.44 -3.72 -520.826249 3 1 +2.6459 iter: 10 10:45:55 -5.41 -3.73 -520.828171 2 1 +2.6478 iter: 11 10:46:58 -5.50 -3.79 -520.826205 3 1 +2.6486 iter: 12 10:48:01 -5.48 -3.90 -520.826433 2 1 +2.6522 iter: 13 10:49:04 -5.76 -3.89 -520.833093 2 1 +2.6236 iter: 14 10:50:06 -5.59 -3.39 -520.826682 2 1 +2.6402 iter: 15 10:51:09 -6.10 -4.21 -520.826703 2 1 +2.6459 iter: 16 10:52:12 -6.46 -4.20 -520.827357 2 1 +2.6471 iter: 17 10:53:15 -6.98 -4.28 -520.827154 2 1 +2.6465 iter: 18 10:54:17 -7.12 -4.37 -520.827477 2 1 +2.6450 iter: 19 10:55:20 -7.03 -4.48 -520.826873 2 1 +2.6502 iter: 20 10:56:23 -6.53 -4.03 -520.827878 2 1 +2.6476 iter: 21 10:57:26 -6.87 -4.64 -520.827722 2 1 +2.6458 iter: 22 10:58:29 -7.12 -4.93 -520.827831 2 1 +2.6450 iter: 23 10:59:31 -7.53 -4.91 -520.827703 2 1 +2.6447 Converged after 23 iterations. Dipole moment: (-55.372971, -48.970376, -0.226254) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.641370) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001309) 1 O ( 0.000000, 0.000000, 0.025535) 2 O ( 0.000000, 0.000000, -0.008751) 3 O ( 0.000000, 0.000000, -0.008753) 4 O ( 0.000000, 0.000000, -0.016232) 5 O ( 0.000000, 0.000000, 0.000604) 6 O ( 0.000000, 0.000000, -0.000337) 7 O ( 0.000000, 0.000000, -0.000352) 8 O ( 0.000000, 0.000000, -0.016123) 9 O ( 0.000000, 0.000000, -0.009861) 10 O ( 0.000000, 0.000000, 0.000604) 11 O ( 0.000000, 0.000000, 0.000635) 12 O ( 0.000000, 0.000000, 0.004580) 13 O ( 0.000000, 0.000000, -0.002794) 14 O ( 0.000000, 0.000000, 0.023969) 15 O ( 0.000000, 0.000000, -0.009331) 16 O ( 0.000000, 0.000000, -0.009330) 17 O ( 0.000000, 0.000000, -0.006281) 18 O ( 0.000000, 0.000000, 0.001465) 19 O ( 0.000000, 0.000000, -0.000750) 20 O ( 0.000000, 0.000000, -0.000764) 21 O ( 0.000000, 0.000000, -0.012739) 22 O ( 0.000000, 0.000000, 0.000765) 23 O ( 0.000000, 0.000000, 0.000718) 24 O ( 0.000000, 0.000000, 0.000728) 25 O ( 0.000000, 0.000000, -0.101559) 26 O ( 0.000000, 0.000000, 0.023692) 27 O ( 0.000000, 0.000000, 0.023508) 28 O ( 0.000000, 0.000000, -0.002310) 29 O ( 0.000000, 0.000000, 0.023815) 30 O ( 0.000000, 0.000000, -0.008839) 31 O ( 0.000000, 0.000000, -0.008838) 32 O ( 0.000000, 0.000000, -0.006378) 33 O ( 0.000000, 0.000000, -0.000110) 34 O ( 0.000000, 0.000000, -0.000333) 35 O ( 0.000000, 0.000000, -0.000347) 36 O ( 0.000000, 0.000000, -0.000934) 37 O ( 0.000000, 0.000000, 0.000474) 38 O ( 0.000000, 0.000000, 0.000666) 39 O ( 0.000000, 0.000000, 0.000694) 40 O ( 0.000000, 0.000000, -0.116284) 41 O ( 0.000000, 0.000000, 0.007628) 42 O ( 0.000000, 0.000000, 0.007533) 43 O ( 0.000000, 0.000000, 0.139701) 44 O ( 0.000000, 0.000000, 0.136373) 45 O ( 0.000000, 0.000000, 0.136198) 46 Ru ( 0.000000, 0.000000, -0.120996) 47 Ru ( 0.000000, 0.000000, 0.563151) 48 Ru ( 0.000000, 0.000000, -0.050466) 49 Ru ( 0.000000, 0.000000, 0.013546) 50 Ru ( 0.000000, 0.000000, -0.001305) 51 Ru ( 0.000000, 0.000000, -0.094043) 52 Ru ( 0.000000, 0.000000, -0.017208) 53 Ru ( 0.000000, 0.000000, -0.124627) 54 Ru ( 0.000000, 0.000000, -0.139056) 55 Ru ( 0.000000, 0.000000, 0.544165) 56 Ru ( 0.000000, 0.000000, -0.058770) 57 Ru ( 0.000000, 0.000000, -0.002167) 58 Ru ( 0.000000, 0.000000, 0.074320) 59 Ru ( 0.000000, 0.000000, -0.095609) 60 Ru ( 0.000000, 0.000000, -0.811609) 61 Ru ( 0.000000, 0.000000, -0.144409) 62 Ru ( 0.000000, 0.000000, 0.562290) 63 Ru ( 0.000000, 0.000000, -0.058008) 64 Ru ( 0.000000, 0.000000, 0.017576) 65 Ru ( 0.000000, 0.000000, 0.062536) 66 Ru ( 0.000000, 0.000000, -0.107710) 67 Ru ( 0.000000, 0.000000, -0.074506) 68 O ( 0.000000, 0.000000, 0.322345) 69 O ( 0.000000, 0.000000, 0.321619) 70 O ( 0.000000, 0.000000, -0.013440) 71 Ni ( 0.000000, 0.000000, 0.807533) 72 Ni ( 0.000000, 0.000000, 0.739195) 73 O ( 0.000000, 0.000000, 0.004546) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +400.183767 Potential: -555.429002 External: +0.000000 XC: -388.811294 Entropy (-ST): -1.600553 Local: +24.029103 -------------------------- Free energy: -521.627979 Extrapolated: -520.827703 Dipole-layer corrected work functions: 5.648016, 6.334451 eV Spin contamination: 2.663575 electrons Fermi level: -5.99123 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15099 0.27723 -5.93510 0.12108 0 341 -6.05053 0.21468 -5.93229 0.11892 0 342 -5.99276 0.16794 -5.92287 0.11182 0 343 -5.95999 0.14084 -5.86384 0.07286 1 340 -6.13364 0.26866 -5.99572 0.17040 1 341 -6.12381 0.26338 -5.92016 0.10981 1 342 -6.05825 0.22051 -5.90703 0.10037 1 343 -6.00399 0.17729 -5.89341 0.09108 No gap Forces in eV/Ang: 0 O -0.00027 -0.00035 -0.32456 1 O 0.00007 -0.00223 0.43518 2 O -0.47364 0.00215 -0.66608 3 O 0.47374 0.00216 -0.66593 4 O -0.00076 0.00822 0.01130 5 O -0.00271 -0.01542 0.32258 6 O -0.02431 0.02249 -0.05134 7 O 0.02347 0.02174 -0.05406 8 O -0.00440 -0.00866 -0.11816 9 O -0.00270 0.00246 0.01015 10 O 0.00279 -0.00479 0.00382 11 O 0.00173 -0.00515 0.00977 12 O 0.00353 -0.01248 -0.00004 13 O -0.00027 -0.01416 -0.34609 14 O 0.00049 0.01113 0.45506 15 O -0.46313 0.00043 -0.66439 16 O 0.46329 0.00042 -0.66425 17 O 0.00018 -0.00908 -0.01009 18 O -0.00219 0.10427 0.14050 19 O -0.05852 0.00234 -0.02210 20 O 0.05756 0.00254 -0.02494 21 O 0.00052 -0.06405 0.00338 22 O -0.00176 0.03386 -0.04894 23 O -0.00339 -0.01052 -0.01724 24 O 0.00645 -0.00798 -0.01136 25 O 0.00489 -0.03904 -0.05392 26 O -0.05927 0.01749 0.04866 27 O 0.01944 0.01448 0.04188 28 O -0.00026 0.01896 -0.33890 29 O 0.00036 -0.01399 0.45754 30 O -0.47358 -0.00199 -0.66543 31 O 0.47368 -0.00197 -0.66529 32 O 0.00115 0.02133 -0.01878 33 O -0.00305 -0.05848 0.20647 34 O -0.02176 -0.01826 -0.05338 35 O 0.02103 -0.01784 -0.05621 36 O 0.00148 0.04818 -0.04327 37 O 0.00150 -0.02582 -0.03691 38 O 0.00609 -0.00555 -0.00075 39 O -0.00412 -0.00557 0.00199 40 O -0.00936 0.08293 0.05621 41 O 0.03079 -0.00446 0.01141 42 O -0.05038 -0.00454 0.01540 43 O 0.00011 -0.00092 1.51755 44 O 0.00009 -0.00461 1.51158 45 O 0.00008 0.00341 1.51245 46 Ru -0.00013 0.00114 1.65658 47 Ru -0.00049 0.01339 -2.46548 48 Ru -0.00031 0.00507 0.22503 49 Ru 0.00224 -0.05455 -0.37858 50 Ru 0.00127 0.02882 -0.04566 51 Ru 0.00127 -0.04057 -0.01777 52 Ru -0.00410 0.03559 0.07159 53 Ru 0.00050 0.08597 0.01484 54 Ru -0.00001 -0.00554 1.64600 55 Ru -0.00065 -0.00100 -2.43123 56 Ru -0.00144 -0.00831 0.49380 57 Ru 0.00191 0.01618 -0.40764 58 Ru 0.00342 0.01732 0.06713 59 Ru 0.00162 0.00279 -0.00946 60 Ru 0.00179 0.02524 0.01822 61 Ru -0.00005 0.00455 1.64404 62 Ru -0.00041 -0.01075 -2.46523 63 Ru -0.00102 0.02397 0.49890 64 Ru 0.00227 0.03688 -0.35624 65 Ru 0.00253 -0.01518 0.00840 66 Ru 0.00061 0.05060 -0.02516 67 Ru -0.00161 -0.07223 0.04532 68 O 0.00688 0.10129 0.07126 69 O 0.00108 -0.10472 0.07162 70 O -0.00866 -0.01278 0.04883 71 Ni -0.00010 0.00862 -0.02207 72 Ni 0.00073 -0.02605 -0.01750 73 O -0.01313 -0.01400 0.00222 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu OO O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196978 0.001911 20.150428 ( 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 -0.001838 0.006663 23.428077 ( 0.0000, 0.0000, 0.0000) 9 O 3.195508 0.008683 22.805812 ( 0.0000, 0.0000, 0.0000) 10 O 1.244715 1.538005 21.411962 ( 0.0000, 0.0000, 0.0000) 11 O 5.146224 1.537377 21.410205 ( 0.0000, 0.0000, 0.0000) 12 O 4.466602 1.562672 24.805900 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196174 3.113634 20.186299 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.004493 3.050420 23.327943 ( 0.0000, 0.0000, 0.0000) 22 O 3.193742 3.064516 22.622492 ( 0.0000, 0.0000, 0.0000) 23 O 1.232341 4.672849 21.422861 ( 0.0000, 0.0000, 0.0000) 24 O 5.157565 4.672299 21.420337 ( 0.0000, 0.0000, 0.0000) 25 O -0.006224 3.207612 25.887859 ( 0.0000, 0.0000, 0.0000) 26 O 4.512912 4.659744 24.379382 ( 0.0000, 0.0000, 0.0000) 27 O 1.875505 4.658907 24.379254 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196385 6.219792 20.187454 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002623 6.283132 23.341052 ( 0.0000, 0.0000, 0.0000) 37 O 3.193534 6.274723 22.627363 ( 0.0000, 0.0000, 0.0000) 38 O 1.245202 7.798025 21.419013 ( 0.0000, 0.0000, 0.0000) 39 O 5.146809 7.798079 21.418154 ( 0.0000, 0.0000, 0.0000) 40 O -0.005130 6.135719 25.811342 ( 0.0000, 0.0000, 0.0000) 41 O 4.461039 7.792760 24.816620 ( 0.0000, 0.0000, 0.0000) 42 O 1.929680 7.793659 24.817968 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001841 0.005931 21.422526 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195464 1.513034 21.475908 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196358 0.009662 24.988603 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002630 1.633354 24.615710 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002549 3.094550 21.394518 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194794 4.668682 21.459213 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.003477 4.640890 24.734697 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002229 6.245740 21.405770 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195783 7.823687 21.479064 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002257 7.715642 24.616552 ( 0.0000, 0.0000, 0.0000) 68 O 3.187805 5.303666 26.539426 ( 0.0000, 0.0000, 0.0000) 69 O 3.188400 4.023722 26.538899 ( 0.0000, 0.0000, 0.0000) 70 O 3.200970 0.032088 26.692201 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.194241 6.140018 24.610064 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194373 3.192869 24.602823 ( 0.0000, 0.0000, 2.8000) 73 O 1.923374 1.562676 24.807986 ( 0.0000, 0.0000, 0.0000) 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 11:01:49 -3.58 +inf -520.834178 2 1 +2.6658 iter: 2 11:02:52 -4.32 -3.44 -520.831061 3 1 +2.6412 iter: 3 11:03:55 -4.80 -3.30 -520.830024 3 1 +2.6648 iter: 4 11:04:58 -4.78 -3.59 -520.859100 2 1 +2.6051 iter: 5 11:06:01 -4.88 -2.97 -520.829103 2 1 +2.6376 iter: 6 11:07:04 -5.51 -4.06 -520.829879 2 1 +2.6487 iter: 7 11:08:07 -5.99 -4.15 -520.830201 2 1 +2.6502 iter: 8 11:09:09 -6.19 -4.16 -520.829638 2 1 +2.6505 iter: 9 11:10:12 -6.52 -4.21 -520.829922 2 1 +2.6528 iter: 10 11:11:15 -6.61 -4.23 -520.830833 2 1 +2.6470 iter: 11 11:12:18 -6.37 -4.00 -520.829460 2 1 +2.6525 iter: 12 11:13:21 -6.57 -4.25 -520.829576 2 1 +2.6537 iter: 13 11:14:24 -6.86 -4.26 -520.829994 2 1 +2.6518 iter: 14 11:15:27 -7.34 -4.75 -520.830029 2 1 +2.6509 iter: 15 11:16:30 -7.61 -4.84 -520.830150 2 1 +2.6509 Converged after 15 iterations. Dipole moment: (-55.378679, -49.043050, -0.226993) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.648303) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001532) 1 O ( 0.000000, 0.000000, 0.025632) 2 O ( 0.000000, 0.000000, -0.009308) 3 O ( 0.000000, 0.000000, -0.009310) 4 O ( 0.000000, 0.000000, -0.016650) 5 O ( 0.000000, 0.000000, 0.000754) 6 O ( 0.000000, 0.000000, -0.000366) 7 O ( 0.000000, 0.000000, -0.000380) 8 O ( 0.000000, 0.000000, -0.016367) 9 O ( 0.000000, 0.000000, -0.009937) 10 O ( 0.000000, 0.000000, 0.000561) 11 O ( 0.000000, 0.000000, 0.000594) 12 O ( 0.000000, 0.000000, 0.005135) 13 O ( 0.000000, 0.000000, -0.002948) 14 O ( 0.000000, 0.000000, 0.024025) 15 O ( 0.000000, 0.000000, -0.009823) 16 O ( 0.000000, 0.000000, -0.009823) 17 O ( 0.000000, 0.000000, -0.006390) 18 O ( 0.000000, 0.000000, 0.001561) 19 O ( 0.000000, 0.000000, -0.000781) 20 O ( 0.000000, 0.000000, -0.000795) 21 O ( 0.000000, 0.000000, -0.012597) 22 O ( 0.000000, 0.000000, 0.001200) 23 O ( 0.000000, 0.000000, 0.000716) 24 O ( 0.000000, 0.000000, 0.000729) 25 O ( 0.000000, 0.000000, -0.103126) 26 O ( 0.000000, 0.000000, 0.024877) 27 O ( 0.000000, 0.000000, 0.024612) 28 O ( 0.000000, 0.000000, -0.002487) 29 O ( 0.000000, 0.000000, 0.023874) 30 O ( 0.000000, 0.000000, -0.009395) 31 O ( 0.000000, 0.000000, -0.009395) 32 O ( 0.000000, 0.000000, -0.006476) 33 O ( 0.000000, 0.000000, 0.000021) 34 O ( 0.000000, 0.000000, -0.000362) 35 O ( 0.000000, 0.000000, -0.000375) 36 O ( 0.000000, 0.000000, -0.001018) 37 O ( 0.000000, 0.000000, 0.000940) 38 O ( 0.000000, 0.000000, 0.000613) 39 O ( 0.000000, 0.000000, 0.000643) 40 O ( 0.000000, 0.000000, -0.117372) 41 O ( 0.000000, 0.000000, 0.008066) 42 O ( 0.000000, 0.000000, 0.007920) 43 O ( 0.000000, 0.000000, 0.140757) 44 O ( 0.000000, 0.000000, 0.137324) 45 O ( 0.000000, 0.000000, 0.137146) 46 Ru ( 0.000000, 0.000000, -0.129568) 47 Ru ( 0.000000, 0.000000, 0.568049) 48 Ru ( 0.000000, 0.000000, -0.051547) 49 Ru ( 0.000000, 0.000000, 0.014671) 50 Ru ( 0.000000, 0.000000, -0.002040) 51 Ru ( 0.000000, 0.000000, -0.096192) 52 Ru ( 0.000000, 0.000000, -0.020156) 53 Ru ( 0.000000, 0.000000, -0.122592) 54 Ru ( 0.000000, 0.000000, -0.145620) 55 Ru ( 0.000000, 0.000000, 0.548240) 56 Ru ( 0.000000, 0.000000, -0.060364) 57 Ru ( 0.000000, 0.000000, -0.001170) 58 Ru ( 0.000000, 0.000000, 0.074519) 59 Ru ( 0.000000, 0.000000, -0.094971) 60 Ru ( 0.000000, 0.000000, -0.814298) 61 Ru ( 0.000000, 0.000000, -0.150885) 62 Ru ( 0.000000, 0.000000, 0.567198) 63 Ru ( 0.000000, 0.000000, -0.059648) 64 Ru ( 0.000000, 0.000000, 0.018730) 65 Ru ( 0.000000, 0.000000, 0.062663) 66 Ru ( 0.000000, 0.000000, -0.109536) 67 Ru ( 0.000000, 0.000000, -0.072688) 68 O ( 0.000000, 0.000000, 0.322505) 69 O ( 0.000000, 0.000000, 0.321798) 70 O ( 0.000000, 0.000000, -0.015075) 71 Ni ( 0.000000, 0.000000, 0.816880) 72 Ni ( 0.000000, 0.000000, 0.750770) 73 O ( 0.000000, 0.000000, 0.005058) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +400.442253 Potential: -555.652609 External: +0.000000 XC: -388.845244 Entropy (-ST): -1.599322 Local: +24.025111 -------------------------- Free energy: -521.629811 Extrapolated: -520.830150 Dipole-layer corrected work functions: 5.648204, 6.336881 eV Spin contamination: 2.703903 electrons Fermi level: -5.99254 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15313 0.27761 -5.93650 0.12115 0 341 -6.05253 0.21521 -5.93498 0.11998 0 342 -5.99495 0.16867 -5.92349 0.11131 0 343 -5.96432 0.14330 -5.86423 0.07234 1 340 -6.13555 0.26897 -5.99763 0.17091 1 341 -6.12458 0.26308 -5.91969 0.10851 1 342 -6.05939 0.22039 -5.90837 0.10039 1 343 -6.00396 0.17617 -5.89341 0.09022 No gap Forces in eV/Ang: 0 O -0.00024 0.00003 -0.32500 1 O 0.00005 -0.00223 0.43551 2 O -0.47398 0.00205 -0.66665 3 O 0.47408 0.00206 -0.66650 4 O -0.00105 0.00778 0.00271 5 O -0.00257 -0.01386 0.31673 6 O -0.02374 0.02215 -0.05191 7 O 0.02293 0.02140 -0.05442 8 O -0.00464 -0.01608 -0.10012 9 O -0.00227 -0.00113 0.00974 10 O 0.00649 0.00030 -0.00138 11 O -0.00198 0.00035 0.00499 12 O -0.00723 -0.00470 0.00100 13 O -0.00025 -0.01427 -0.34756 14 O 0.00046 0.01137 0.45336 15 O -0.46336 0.00037 -0.66493 16 O 0.46351 0.00036 -0.66479 17 O -0.00012 -0.01063 -0.00921 18 O -0.00222 0.10389 0.14760 19 O -0.05798 0.00256 -0.02328 20 O 0.05708 0.00269 -0.02604 21 O -0.00011 -0.04226 0.00209 22 O -0.00106 0.02602 -0.04067 23 O -0.00364 -0.00849 -0.01505 24 O 0.00723 -0.00644 -0.00942 25 O 0.00291 -0.05173 -0.03978 26 O -0.05613 0.01704 0.04443 27 O 0.01795 0.01552 0.04049 28 O -0.00025 0.01884 -0.34011 29 O 0.00037 -0.01437 0.45563 30 O -0.47382 -0.00185 -0.66606 31 O 0.47391 -0.00183 -0.66593 32 O 0.00098 0.02078 -0.01576 33 O -0.00308 -0.05986 0.20412 34 O -0.02129 -0.01780 -0.05384 35 O 0.02057 -0.01729 -0.05652 36 O 0.00037 0.03420 -0.01891 37 O 0.00055 -0.02003 -0.03055 38 O 0.00379 -0.00256 -0.00826 39 O -0.00162 -0.00243 -0.00555 40 O -0.01215 0.08085 0.05297 41 O 0.01822 -0.00874 0.00919 42 O -0.03706 -0.00979 0.01303 43 O 0.00011 -0.00087 1.51602 44 O 0.00009 -0.00498 1.50996 45 O 0.00008 0.00366 1.51081 46 Ru -0.00012 0.00127 1.65488 47 Ru -0.00047 0.01391 -2.46755 48 Ru -0.00027 0.00554 0.22116 49 Ru 0.00215 -0.05187 -0.37988 50 Ru 0.00087 0.01356 -0.03397 51 Ru 0.00147 -0.02136 -0.01305 52 Ru -0.00401 0.02529 0.05191 53 Ru -0.00200 0.07613 0.01965 54 Ru -0.00001 -0.00549 1.64460 55 Ru -0.00061 -0.00104 -2.43264 56 Ru -0.00134 -0.01023 0.48952 57 Ru 0.00181 0.01505 -0.40806 58 Ru 0.00273 0.00709 0.04437 59 Ru 0.00162 0.00310 -0.00852 60 Ru -0.00490 0.03544 -0.00080 61 Ru -0.00004 0.00438 1.64264 62 Ru -0.00040 -0.01121 -2.46722 63 Ru -0.00103 0.02627 0.49379 64 Ru 0.00218 0.03480 -0.35947 65 Ru 0.00208 -0.00261 0.00004 66 Ru 0.00075 0.02773 -0.01424 67 Ru -0.00445 -0.07787 0.04191 68 O 0.00830 0.00962 0.04619 69 O 0.00397 -0.01519 0.05080 70 O -0.00752 -0.01235 0.05872 71 Ni -0.00143 0.00265 0.00967 72 Ni -0.00076 -0.01533 0.01472 73 O -0.00133 -0.00591 0.00383 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu OO O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197038 0.002406 20.150479 ( 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 -0.002034 0.006925 23.423702 ( 0.0000, 0.0000, 0.0000) 9 O 3.195259 0.008791 22.806657 ( 0.0000, 0.0000, 0.0000) 10 O 1.244934 1.537931 21.412319 ( 0.0000, 0.0000, 0.0000) 11 O 5.146300 1.537305 21.410921 ( 0.0000, 0.0000, 0.0000) 12 O 4.466853 1.561047 24.806414 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196274 3.113151 20.185527 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.004520 3.048316 23.328604 ( 0.0000, 0.0000, 0.0000) 22 O 3.193633 3.065945 22.619624 ( 0.0000, 0.0000, 0.0000) 23 O 1.232459 4.672317 21.422144 ( 0.0000, 0.0000, 0.0000) 24 O 5.157729 4.671875 21.420105 ( 0.0000, 0.0000, 0.0000) 25 O -0.005908 3.207141 25.884917 ( 0.0000, 0.0000, 0.0000) 26 O 4.511526 4.660570 24.383799 ( 0.0000, 0.0000, 0.0000) 27 O 1.874936 4.659581 24.383463 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196448 6.220865 20.186428 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002554 6.284919 23.338833 ( 0.0000, 0.0000, 0.0000) 37 O 3.193598 6.274049 22.624839 ( 0.0000, 0.0000, 0.0000) 38 O 1.245317 7.797943 21.418940 ( 0.0000, 0.0000, 0.0000) 39 O 5.146856 7.798003 21.418254 ( 0.0000, 0.0000, 0.0000) 40 O -0.005715 6.137648 25.814905 ( 0.0000, 0.0000, 0.0000) 41 O 4.462641 7.793587 24.817964 ( 0.0000, 0.0000, 0.0000) 42 O 1.927001 7.794580 24.819528 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001747 0.006518 21.420198 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195560 1.511896 21.475330 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196098 0.010777 24.992354 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002709 1.634374 24.615271 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002394 3.094791 21.396940 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194920 4.669023 21.457236 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.003656 4.643664 24.736117 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002084 6.245231 21.405498 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195850 7.825647 21.478324 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002485 7.714218 24.615871 ( 0.0000, 0.0000, 0.0000) 68 O 3.188192 5.303890 26.545484 ( 0.0000, 0.0000, 0.0000) 69 O 3.188481 4.023203 26.544779 ( 0.0000, 0.0000, 0.0000) 70 O 3.200387 0.031090 26.695956 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.194154 6.141002 24.606729 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194346 3.191669 24.599487 ( 0.0000, 0.0000, 2.8000) 73 O 1.922627 1.561089 24.808630 ( 0.0000, 0.0000, 0.0000) 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 11:18:46 -3.04 +inf -520.847183 3 1 +2.7105 iter: 2 11:19:49 -3.05 -2.90 -522.551834 4 1 +2.2713 iter: 3 11:20:52 -3.06 -2.01 -520.834941 3 1 +2.5847 iter: 4 11:21:55 -3.68 -2.77 -520.830184 3 1 +2.6279 iter: 5 11:22:58 -4.32 -3.43 -520.831835 3 1 +2.6581 iter: 6 11:24:00 -4.62 -3.69 -520.830973 2 1 +2.6628 iter: 7 11:25:03 -5.19 -3.76 -520.832482 2 1 +2.6638 iter: 8 11:26:06 -5.51 -3.87 -520.831159 2 1 +2.6709 iter: 9 11:27:08 -5.90 -3.83 -520.833000 2 1 +2.6663 iter: 10 11:28:11 -6.05 -3.97 -520.832651 2 1 +2.6603 iter: 11 11:29:14 -6.01 -3.82 -520.831678 2 1 +2.6690 iter: 12 11:30:16 -6.00 -4.07 -520.831205 2 1 +2.6741 iter: 13 11:31:19 -6.29 -3.92 -520.832105 2 1 +2.6702 iter: 14 11:32:27 -6.69 -4.46 -520.832063 2 1 +2.6692 iter: 15 11:33:30 -7.17 -4.50 -520.832119 2 1 +2.6690 iter: 16 11:34:33 -7.37 -4.61 -520.832252 2 1 +2.6686 iter: 17 11:35:35 -7.40 -4.72 -520.832349 2 1 +2.6680 Converged after 17 iterations. Dipole moment: (-55.350197, -49.143180, -0.227690) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.665196) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001699) 1 O ( 0.000000, 0.000000, 0.025646) 2 O ( 0.000000, 0.000000, -0.009628) 3 O ( 0.000000, 0.000000, -0.009631) 4 O ( 0.000000, 0.000000, -0.017071) 5 O ( 0.000000, 0.000000, 0.000805) 6 O ( 0.000000, 0.000000, -0.000388) 7 O ( 0.000000, 0.000000, -0.000401) 8 O ( 0.000000, 0.000000, -0.016606) 9 O ( 0.000000, 0.000000, -0.010090) 10 O ( 0.000000, 0.000000, 0.000514) 11 O ( 0.000000, 0.000000, 0.000553) 12 O ( 0.000000, 0.000000, 0.005721) 13 O ( 0.000000, 0.000000, -0.003020) 14 O ( 0.000000, 0.000000, 0.024001) 15 O ( 0.000000, 0.000000, -0.010090) 16 O ( 0.000000, 0.000000, -0.010090) 17 O ( 0.000000, 0.000000, -0.006458) 18 O ( 0.000000, 0.000000, 0.001598) 19 O ( 0.000000, 0.000000, -0.000798) 20 O ( 0.000000, 0.000000, -0.000812) 21 O ( 0.000000, 0.000000, -0.012167) 22 O ( 0.000000, 0.000000, 0.001743) 23 O ( 0.000000, 0.000000, 0.000720) 24 O ( 0.000000, 0.000000, 0.000737) 25 O ( 0.000000, 0.000000, -0.103569) 26 O ( 0.000000, 0.000000, 0.026283) 27 O ( 0.000000, 0.000000, 0.025776) 28 O ( 0.000000, 0.000000, -0.002607) 29 O ( 0.000000, 0.000000, 0.023862) 30 O ( 0.000000, 0.000000, -0.009712) 31 O ( 0.000000, 0.000000, -0.009712) 32 O ( 0.000000, 0.000000, -0.006518) 33 O ( 0.000000, 0.000000, 0.000126) 34 O ( 0.000000, 0.000000, -0.000382) 35 O ( 0.000000, 0.000000, -0.000394) 36 O ( 0.000000, 0.000000, -0.001169) 37 O ( 0.000000, 0.000000, 0.001593) 38 O ( 0.000000, 0.000000, 0.000544) 39 O ( 0.000000, 0.000000, 0.000578) 40 O ( 0.000000, 0.000000, -0.116629) 41 O ( 0.000000, 0.000000, 0.008320) 42 O ( 0.000000, 0.000000, 0.008040) 43 O ( 0.000000, 0.000000, 0.140749) 44 O ( 0.000000, 0.000000, 0.137337) 45 O ( 0.000000, 0.000000, 0.137151) 46 Ru ( 0.000000, 0.000000, -0.135474) 47 Ru ( 0.000000, 0.000000, 0.569521) 48 Ru ( 0.000000, 0.000000, -0.051695) 49 Ru ( 0.000000, 0.000000, 0.015416) 50 Ru ( 0.000000, 0.000000, -0.002813) 51 Ru ( 0.000000, 0.000000, -0.098952) 52 Ru ( 0.000000, 0.000000, -0.022182) 53 Ru ( 0.000000, 0.000000, -0.119302) 54 Ru ( 0.000000, 0.000000, -0.150011) 55 Ru ( 0.000000, 0.000000, 0.549551) 56 Ru ( 0.000000, 0.000000, -0.061368) 57 Ru ( 0.000000, 0.000000, -0.000363) 58 Ru ( 0.000000, 0.000000, 0.074277) 59 Ru ( 0.000000, 0.000000, -0.094001) 60 Ru ( 0.000000, 0.000000, -0.810365) 61 Ru ( 0.000000, 0.000000, -0.155070) 62 Ru ( 0.000000, 0.000000, 0.568657) 63 Ru ( 0.000000, 0.000000, -0.060652) 64 Ru ( 0.000000, 0.000000, 0.019318) 65 Ru ( 0.000000, 0.000000, 0.062572) 66 Ru ( 0.000000, 0.000000, -0.111524) 67 Ru ( 0.000000, 0.000000, -0.071861) 68 O ( 0.000000, 0.000000, 0.323464) 69 O ( 0.000000, 0.000000, 0.322808) 70 O ( 0.000000, 0.000000, -0.016094) 71 Ni ( 0.000000, 0.000000, 0.824443) 72 Ni ( 0.000000, 0.000000, 0.762295) 73 O ( 0.000000, 0.000000, 0.005515) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +400.714926 Potential: -555.892790 External: +0.000000 XC: -388.878083 Entropy (-ST): -1.600251 Local: +24.023723 -------------------------- Free energy: -521.632474 Extrapolated: -520.832349 Dipole-layer corrected work functions: 5.647585, 6.338377 eV Spin contamination: 2.720089 electrons Fermi level: -5.99298 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15475 0.27816 -5.93699 0.12119 0 341 -6.05377 0.21582 -5.93635 0.12069 0 342 -5.99605 0.16922 -5.92310 0.11069 0 343 -5.96683 0.14499 -5.86506 0.07256 1 340 -6.13617 0.26906 -5.99833 0.17112 1 341 -6.12359 0.26229 -5.91761 0.10667 1 342 -6.06005 0.22055 -5.90881 0.10039 1 343 -6.00384 0.17571 -5.89110 0.08842 No gap Forces in eV/Ang: 0 O -0.00021 0.00059 -0.32349 1 O 0.00006 -0.00238 0.43773 2 O -0.47346 0.00198 -0.66616 3 O 0.47354 0.00199 -0.66602 4 O -0.00095 0.00580 -0.00862 5 O -0.00244 -0.01066 0.30527 6 O -0.02274 0.02214 -0.05213 7 O 0.02201 0.02142 -0.05448 8 O -0.00323 -0.02307 -0.04634 9 O -0.00197 -0.00604 0.00279 10 O 0.00647 0.00493 -0.00835 11 O -0.00277 0.00562 -0.00275 12 O -0.02413 0.00029 -0.00067 13 O -0.00021 -0.01350 -0.34605 14 O 0.00042 0.01197 0.45181 15 O -0.46298 0.00045 -0.66443 16 O 0.46309 0.00043 -0.66431 17 O -0.00028 -0.01021 -0.00864 18 O -0.00231 0.10386 0.15939 19 O -0.05809 0.00284 -0.02222 20 O 0.05728 0.00294 -0.02479 21 O -0.00126 0.01030 0.00853 22 O 0.00032 0.01083 -0.02140 23 O -0.00251 -0.00300 -0.00980 24 O 0.00682 -0.00168 -0.00421 25 O -0.00414 -0.04789 -0.01698 26 O -0.03323 0.01329 0.02629 27 O -0.00351 0.01207 0.03284 28 O -0.00021 0.01810 -0.33956 29 O 0.00037 -0.01513 0.45351 30 O -0.47329 -0.00190 -0.66566 31 O 0.47337 -0.00186 -0.66553 32 O 0.00043 0.01598 -0.00923 33 O -0.00307 -0.06182 0.19949 34 O -0.02062 -0.01718 -0.05379 35 O 0.01995 -0.01668 -0.05629 36 O -0.00256 -0.00920 0.02200 37 O -0.00081 -0.00991 -0.02182 38 O 0.00020 0.00163 -0.02121 39 O 0.00190 0.00191 -0.01916 40 O -0.02094 0.06017 0.06037 41 O -0.00344 -0.00542 0.00884 42 O -0.01360 -0.00582 0.01450 43 O 0.00011 -0.00093 1.51763 44 O 0.00007 -0.00531 1.51109 45 O 0.00007 0.00385 1.51185 46 Ru -0.00011 0.00105 1.65559 47 Ru -0.00043 0.01502 -2.46492 48 Ru -0.00026 0.00624 0.21347 49 Ru 0.00190 -0.04385 -0.38005 50 Ru 0.00070 -0.01000 -0.00307 51 Ru 0.00124 0.00313 0.00276 52 Ru -0.00591 0.00251 0.02040 53 Ru -0.00442 -0.00907 0.01493 54 Ru -0.00001 -0.00506 1.64582 55 Ru -0.00052 -0.00067 -2.42975 56 Ru -0.00124 -0.01373 0.48532 57 Ru 0.00160 0.01101 -0.40506 58 Ru 0.00157 -0.02213 -0.00787 59 Ru 0.00140 0.00340 -0.01376 60 Ru -0.01311 0.03364 -0.00986 61 Ru -0.00003 0.00424 1.64400 62 Ru -0.00038 -0.01262 -2.46466 63 Ru -0.00105 0.03111 0.48818 64 Ru 0.00192 0.02984 -0.36368 65 Ru 0.00124 0.01928 -0.01535 66 Ru 0.00097 -0.00198 0.00820 67 Ru -0.00796 -0.00642 0.01833 68 O 0.00327 -0.06853 0.03709 69 O 0.00278 0.06489 0.04206 70 O -0.00555 -0.01367 0.05822 71 Ni -0.00538 0.00454 0.04730 72 Ni -0.00555 -0.00238 0.04877 73 O 0.01718 0.00047 0.00260 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu OO O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197099 0.002974 20.150309 ( 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 -0.002254 0.006917 23.419252 ( 0.0000, 0.0000, 0.0000) 9 O 3.194969 0.008790 22.807508 ( 0.0000, 0.0000, 0.0000) 10 O 1.245218 1.537946 21.412549 ( 0.0000, 0.0000, 0.0000) 11 O 5.146360 1.537338 21.411586 ( 0.0000, 0.0000, 0.0000) 12 O 4.466685 1.559317 24.806960 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196380 3.112542 20.184601 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.004578 3.046825 23.329525 ( 0.0000, 0.0000, 0.0000) 22 O 3.193536 3.067413 22.616543 ( 0.0000, 0.0000, 0.0000) 23 O 1.232584 4.671782 21.421337 ( 0.0000, 0.0000, 0.0000) 24 O 5.157965 4.671463 21.419887 ( 0.0000, 0.0000, 0.0000) 25 O -0.005701 3.206297 25.881817 ( 0.0000, 0.0000, 0.0000) 26 O 4.510048 4.661550 24.388660 ( 0.0000, 0.0000, 0.0000) 27 O 1.873968 4.660379 24.388302 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196513 6.222113 20.185302 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002544 6.286179 23.337137 ( 0.0000, 0.0000, 0.0000) 37 O 3.193643 6.273355 22.621975 ( 0.0000, 0.0000, 0.0000) 38 O 1.245400 7.797924 21.418496 ( 0.0000, 0.0000, 0.0000) 39 O 5.146967 7.797995 21.418009 ( 0.0000, 0.0000, 0.0000) 40 O -0.006686 6.140033 25.819495 ( 0.0000, 0.0000, 0.0000) 41 O 4.464080 7.794510 24.819539 ( 0.0000, 0.0000, 0.0000) 42 O 1.924245 7.795616 24.821426 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001638 0.006773 21.418057 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195672 1.510970 21.474949 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195728 0.011714 24.996273 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002867 1.634194 24.614850 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002224 3.094446 21.398813 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195068 4.669429 21.454875 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.004083 4.646949 24.737500 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001925 6.245134 21.404855 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195935 7.827417 21.477895 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002854 7.713651 24.614970 ( 0.0000, 0.0000, 0.0000) 68 O 3.188575 5.303147 26.552473 ( 0.0000, 0.0000, 0.0000) 69 O 3.188574 4.023624 26.551596 ( 0.0000, 0.0000, 0.0000) 70 O 3.199721 0.029844 26.700576 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.193950 6.142204 24.603951 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194195 3.190461 24.596660 ( 0.0000, 0.0000, 2.8000) 73 O 1.922209 1.559424 24.809353 ( 0.0000, 0.0000, 0.0000) 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 11:37:52 -2.99 +inf -521.008815 3 1 +2.9007 iter: 2 11:38:55 -2.18 -2.45 -542.554649 3 1 +1.6102 iter: 3 11:39:58 -2.21 -1.46 -520.652314 4 1 +2.0401 iter: 4 11:41:01 -2.82 -2.58 -520.806479 3 1 +2.4915 iter: 5 11:42:04 -3.18 -3.08 -520.833803 3 1 +2.6028 iter: 6 11:43:07 -3.68 -3.28 -520.834072 2 1 +2.6545 iter: 7 11:44:10 -4.09 -3.60 -520.830258 3 1 +2.6808 iter: 8 11:45:13 -4.76 -3.62 -520.836631 2 1 +2.6719 iter: 9 11:46:16 -5.14 -3.50 -520.833366 2 1 +2.6884 iter: 10 11:47:18 -5.50 -3.87 -520.833272 2 1 +2.6842 iter: 11 11:48:22 -5.81 -3.91 -520.833530 2 1 +2.6844 iter: 12 11:49:24 -5.81 -3.91 -520.831765 2 1 +2.6930 iter: 13 11:50:27 -5.90 -3.97 -520.832070 2 1 +2.6949 iter: 14 11:51:30 -6.27 -4.16 -520.832410 2 1 +2.6930 iter: 15 11:52:33 -6.75 -4.42 -520.832344 2 1 +2.6941 iter: 16 11:53:36 -7.18 -4.35 -520.832611 2 1 +2.6929 iter: 17 11:54:38 -7.38 -4.64 -520.832771 2 1 +2.6929 iter: 18 11:55:41 -7.61 -4.73 -520.832577 2 1 +2.6934 Converged after 18 iterations. Dipole moment: (-55.269495, -49.171196, -0.227222) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.687965) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001759) 1 O ( 0.000000, 0.000000, 0.025720) 2 O ( 0.000000, 0.000000, -0.009701) 3 O ( 0.000000, 0.000000, -0.009705) 4 O ( 0.000000, 0.000000, -0.017539) 5 O ( 0.000000, 0.000000, 0.000825) 6 O ( 0.000000, 0.000000, -0.000394) 7 O ( 0.000000, 0.000000, -0.000406) 8 O ( 0.000000, 0.000000, -0.016879) 9 O ( 0.000000, 0.000000, -0.010421) 10 O ( 0.000000, 0.000000, 0.000487) 11 O ( 0.000000, 0.000000, 0.000531) 12 O ( 0.000000, 0.000000, 0.006265) 13 O ( 0.000000, 0.000000, -0.002972) 14 O ( 0.000000, 0.000000, 0.024047) 15 O ( 0.000000, 0.000000, -0.010123) 16 O ( 0.000000, 0.000000, -0.010124) 17 O ( 0.000000, 0.000000, -0.006479) 18 O ( 0.000000, 0.000000, 0.001575) 19 O ( 0.000000, 0.000000, -0.000808) 20 O ( 0.000000, 0.000000, -0.000823) 21 O ( 0.000000, 0.000000, -0.011544) 22 O ( 0.000000, 0.000000, 0.002375) 23 O ( 0.000000, 0.000000, 0.000730) 24 O ( 0.000000, 0.000000, 0.000754) 25 O ( 0.000000, 0.000000, -0.103938) 26 O ( 0.000000, 0.000000, 0.027742) 27 O ( 0.000000, 0.000000, 0.026952) 28 O ( 0.000000, 0.000000, -0.002619) 29 O ( 0.000000, 0.000000, 0.023921) 30 O ( 0.000000, 0.000000, -0.009782) 31 O ( 0.000000, 0.000000, -0.009782) 32 O ( 0.000000, 0.000000, -0.006513) 33 O ( 0.000000, 0.000000, 0.000184) 34 O ( 0.000000, 0.000000, -0.000385) 35 O ( 0.000000, 0.000000, -0.000396) 36 O ( 0.000000, 0.000000, -0.001351) 37 O ( 0.000000, 0.000000, 0.002327) 38 O ( 0.000000, 0.000000, 0.000492) 39 O ( 0.000000, 0.000000, 0.000530) 40 O ( 0.000000, 0.000000, -0.115720) 41 O ( 0.000000, 0.000000, 0.008401) 42 O ( 0.000000, 0.000000, 0.007960) 43 O ( 0.000000, 0.000000, 0.140163) 44 O ( 0.000000, 0.000000, 0.136796) 45 O ( 0.000000, 0.000000, 0.136612) 46 Ru ( 0.000000, 0.000000, -0.137717) 47 Ru ( 0.000000, 0.000000, 0.568584) 48 Ru ( 0.000000, 0.000000, -0.050876) 49 Ru ( 0.000000, 0.000000, 0.015753) 50 Ru ( 0.000000, 0.000000, -0.003390) 51 Ru ( 0.000000, 0.000000, -0.102701) 52 Ru ( 0.000000, 0.000000, -0.023451) 53 Ru ( 0.000000, 0.000000, -0.115334) 54 Ru ( 0.000000, 0.000000, -0.151233) 55 Ru ( 0.000000, 0.000000, 0.548941) 56 Ru ( 0.000000, 0.000000, -0.061607) 57 Ru ( 0.000000, 0.000000, 0.000068) 58 Ru ( 0.000000, 0.000000, 0.073930) 59 Ru ( 0.000000, 0.000000, -0.092430) 60 Ru ( 0.000000, 0.000000, -0.804801) 61 Ru ( 0.000000, 0.000000, -0.156011) 62 Ru ( 0.000000, 0.000000, 0.567763) 63 Ru ( 0.000000, 0.000000, -0.060862) 64 Ru ( 0.000000, 0.000000, 0.019331) 65 Ru ( 0.000000, 0.000000, 0.062772) 66 Ru ( 0.000000, 0.000000, -0.114261) 67 Ru ( 0.000000, 0.000000, -0.072266) 68 O ( 0.000000, 0.000000, 0.324233) 69 O ( 0.000000, 0.000000, 0.323628) 70 O ( 0.000000, 0.000000, -0.016422) 71 Ni ( 0.000000, 0.000000, 0.831099) 72 Ni ( 0.000000, 0.000000, 0.774109) 73 O ( 0.000000, 0.000000, 0.005910) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +400.895087 Potential: -556.049765 External: +0.000000 XC: -388.900124 Entropy (-ST): -1.602186 Local: +24.023319 -------------------------- Free energy: -521.633669 Extrapolated: -520.832577 Dipole-layer corrected work functions: 5.648352, 6.337725 eV Spin contamination: 2.721810 electrons Fermi level: -5.99304 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15575 0.27859 -5.93751 0.12155 0 341 -6.05445 0.21629 -5.93620 0.12054 0 342 -5.99619 0.16929 -5.92236 0.11010 0 343 -5.96967 0.14728 -5.86450 0.07221 1 340 -6.13658 0.26925 -5.99782 0.17065 1 341 -6.12247 0.26163 -5.91623 0.10563 1 342 -6.06025 0.22066 -5.90853 0.10016 1 343 -6.00293 0.17490 -5.88836 0.08661 No gap Forces in eV/Ang: 0 O -0.00018 0.00097 -0.32375 1 O 0.00007 -0.00245 0.43911 2 O -0.47403 0.00168 -0.66676 3 O 0.47410 0.00169 -0.66662 4 O -0.00093 0.00301 -0.01808 5 O -0.00233 -0.00709 0.29036 6 O -0.02163 0.02211 -0.05369 7 O 0.02100 0.02142 -0.05587 8 O -0.00242 -0.02152 0.01286 9 O -0.00133 -0.01130 0.00100 10 O 0.00503 0.00583 -0.01555 11 O -0.00365 0.00694 -0.01197 12 O -0.03409 0.00442 -0.00436 13 O -0.00016 -0.01255 -0.34571 14 O 0.00040 0.01236 0.44965 15 O -0.46370 0.00043 -0.66499 16 O 0.46378 0.00041 -0.66489 17 O -0.00037 -0.00801 -0.00379 18 O -0.00247 0.10244 0.17052 19 O -0.05869 0.00316 -0.02192 20 O 0.05800 0.00324 -0.02432 21 O -0.00286 0.05651 0.01619 22 O 0.00302 -0.00689 0.00552 23 O -0.00268 0.00208 -0.00801 24 O 0.00630 0.00270 -0.00332 25 O -0.01840 -0.04266 0.00322 26 O -0.01121 0.00957 0.01865 27 O -0.02047 0.01154 0.04308 28 O -0.00018 0.01723 -0.34010 29 O 0.00037 -0.01574 0.45085 30 O -0.47381 -0.00162 -0.66634 31 O 0.47387 -0.00157 -0.66623 32 O 0.00012 0.01091 -0.00082 33 O -0.00306 -0.06264 0.19284 34 O -0.01989 -0.01645 -0.05499 35 O 0.01927 -0.01595 -0.05730 36 O -0.00584 -0.04331 0.05900 37 O -0.00182 0.00249 -0.00800 38 O -0.00046 0.00369 -0.02965 39 O 0.00180 0.00400 -0.02866 40 O -0.02555 0.03637 0.06209 41 O -0.02795 -0.00408 0.00261 42 O 0.01872 -0.00565 0.01038 43 O 0.00012 -0.00095 1.51731 44 O 0.00006 -0.00580 1.51008 45 O 0.00005 0.00417 1.51074 46 Ru -0.00010 0.00094 1.65586 47 Ru -0.00039 0.01591 -2.46770 48 Ru -0.00031 0.00719 0.20306 49 Ru 0.00162 -0.03780 -0.38422 50 Ru 0.00067 -0.02160 0.01646 51 Ru 0.00118 0.02181 0.00763 52 Ru -0.00697 -0.01130 0.01929 53 Ru -0.00688 -0.05830 0.01460 54 Ru -0.00000 -0.00511 1.64639 55 Ru -0.00043 -0.00043 -2.43214 56 Ru -0.00116 -0.01821 0.47630 57 Ru 0.00135 0.00709 -0.40576 58 Ru 0.00094 -0.02511 -0.03860 59 Ru 0.00134 0.00191 -0.01486 60 Ru -0.02121 0.03588 -0.00992 61 Ru -0.00001 0.00444 1.64486 62 Ru -0.00036 -0.01371 -2.46748 63 Ru -0.00109 0.03678 0.47827 64 Ru 0.00163 0.02653 -0.37200 65 Ru 0.00086 0.01906 -0.02052 66 Ru 0.00091 -0.02386 0.01475 67 Ru -0.01131 0.03384 0.00694 68 O -0.00003 -0.06791 0.01011 69 O 0.00097 0.06655 0.01517 70 O -0.00351 -0.00789 0.02012 71 Ni -0.01006 0.00653 0.07718 72 Ni -0.01018 0.00819 0.07571 73 O 0.03061 0.00585 -0.00088 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu OO O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197094 0.003229 20.150012 ( 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 -0.002381 0.006479 23.417577 ( 0.0000, 0.0000, 0.0000) 9 O 3.194851 0.008604 22.807816 ( 0.0000, 0.0000, 0.0000) 10 O 1.245400 1.538023 21.412361 ( 0.0000, 0.0000, 0.0000) 11 O 5.146322 1.537438 21.411614 ( 0.0000, 0.0000, 0.0000) 12 O 4.466060 1.558862 24.807034 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196403 3.112185 20.184223 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.004640 3.047032 23.330078 ( 0.0000, 0.0000, 0.0000) 22 O 3.193552 3.067891 22.615518 ( 0.0000, 0.0000, 0.0000) 23 O 1.232549 4.671613 21.420877 ( 0.0000, 0.0000, 0.0000) 24 O 5.158179 4.671352 21.419702 ( 0.0000, 0.0000, 0.0000) 25 O -0.005938 3.205084 25.880714 ( 0.0000, 0.0000, 0.0000) 26 O 4.509097 4.662091 24.390594 ( 0.0000, 0.0000, 0.0000) 27 O 1.873478 4.660885 24.390611 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196540 6.222766 20.184871 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002636 6.286044 23.337461 ( 0.0000, 0.0000, 0.0000) 37 O 3.193632 6.273057 22.620843 ( 0.0000, 0.0000, 0.0000) 38 O 1.245452 7.797952 21.417851 ( 0.0000, 0.0000, 0.0000) 39 O 5.147003 7.798031 21.417452 ( 0.0000, 0.0000, 0.0000) 40 O -0.007456 6.141828 25.822149 ( 0.0000, 0.0000, 0.0000) 41 O 4.464159 7.794655 24.820081 ( 0.0000, 0.0000, 0.0000) 42 O 1.923532 7.795764 24.822215 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001589 0.006636 21.417502 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195731 1.510859 21.474876 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195481 0.011981 24.998092 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003028 1.633662 24.615091 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002141 3.094016 21.399040 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195140 4.669588 21.453933 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.004562 4.648608 24.737799 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001852 6.245352 21.404372 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195978 7.827778 21.477890 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003162 7.713632 24.615139 ( 0.0000, 0.0000, 0.0000) 68 O 3.188723 5.302565 26.554964 ( 0.0000, 0.0000, 0.0000) 69 O 3.188626 4.024074 26.554129 ( 0.0000, 0.0000, 0.0000) 70 O 3.199428 0.029293 26.702473 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.193718 6.142701 24.604433 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193980 3.190115 24.597129 ( 0.0000, 0.0000, 2.8000) 73 O 1.922559 1.559002 24.809549 ( 0.0000, 0.0000, 0.0000) 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 11:57:58 -3.77 +inf -520.908966 3 1 +2.5869 iter: 2 11:59:01 -2.79 -2.72 -527.289052 3 1 +3.1487 iter: 3 12:00:04 -2.75 -1.68 -520.736564 3 1 +2.8809 iter: 4 12:01:07 -3.35 -3.14 -520.822858 3 1 +2.7531 iter: 5 12:02:10 -3.66 -3.64 -520.833742 3 1 +2.7015 iter: 6 12:03:12 -4.14 -3.53 -520.834838 3 1 +2.6990 iter: 7 12:04:15 -4.71 -3.87 -520.832648 2 1 +2.7059 iter: 8 12:05:18 -5.31 -3.93 -520.832856 2 1 +2.7064 iter: 9 12:06:21 -5.76 -4.04 -520.833263 2 1 +2.7036 iter: 10 12:07:23 -6.12 -4.17 -520.833158 2 1 +2.7024 iter: 11 12:08:26 -6.51 -4.34 -520.833213 2 1 +2.7042 iter: 12 12:09:29 -6.63 -4.29 -520.833590 2 1 +2.6998 iter: 13 12:10:32 -6.66 -4.19 -520.832202 2 1 +2.7066 iter: 14 12:11:35 -6.45 -3.96 -520.833435 2 1 +2.7022 iter: 15 12:12:37 -6.77 -4.51 -520.833453 2 1 +2.7009 iter: 16 12:13:40 -7.29 -4.51 -520.833271 2 1 +2.7014 iter: 17 12:14:43 -7.70 -4.82 -520.833193 2 1 +2.7023 Converged after 17 iterations. Dipole moment: (-55.164989, -49.111305, -0.227299) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.699934) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001843) 1 O ( 0.000000, 0.000000, 0.025705) 2 O ( 0.000000, 0.000000, -0.009946) 3 O ( 0.000000, 0.000000, -0.009950) 4 O ( 0.000000, 0.000000, -0.017847) 5 O ( 0.000000, 0.000000, 0.000865) 6 O ( 0.000000, 0.000000, -0.000389) 7 O ( 0.000000, 0.000000, -0.000399) 8 O ( 0.000000, 0.000000, -0.016873) 9 O ( 0.000000, 0.000000, -0.010602) 10 O ( 0.000000, 0.000000, 0.000479) 11 O ( 0.000000, 0.000000, 0.000526) 12 O ( 0.000000, 0.000000, 0.006586) 13 O ( 0.000000, 0.000000, -0.002985) 14 O ( 0.000000, 0.000000, 0.024010) 15 O ( 0.000000, 0.000000, -0.010343) 16 O ( 0.000000, 0.000000, -0.010344) 17 O ( 0.000000, 0.000000, -0.006497) 18 O ( 0.000000, 0.000000, 0.001597) 19 O ( 0.000000, 0.000000, -0.000809) 20 O ( 0.000000, 0.000000, -0.000824) 21 O ( 0.000000, 0.000000, -0.011192) 22 O ( 0.000000, 0.000000, 0.002690) 23 O ( 0.000000, 0.000000, 0.000727) 24 O ( 0.000000, 0.000000, 0.000755) 25 O ( 0.000000, 0.000000, -0.104480) 26 O ( 0.000000, 0.000000, 0.028484) 27 O ( 0.000000, 0.000000, 0.027569) 28 O ( 0.000000, 0.000000, -0.002658) 29 O ( 0.000000, 0.000000, 0.023891) 30 O ( 0.000000, 0.000000, -0.010024) 31 O ( 0.000000, 0.000000, -0.010025) 32 O ( 0.000000, 0.000000, -0.006521) 33 O ( 0.000000, 0.000000, 0.000270) 34 O ( 0.000000, 0.000000, -0.000379) 35 O ( 0.000000, 0.000000, -0.000389) 36 O ( 0.000000, 0.000000, -0.001511) 37 O ( 0.000000, 0.000000, 0.002684) 38 O ( 0.000000, 0.000000, 0.000480) 39 O ( 0.000000, 0.000000, 0.000520) 40 O ( 0.000000, 0.000000, -0.115470) 41 O ( 0.000000, 0.000000, 0.008432) 42 O ( 0.000000, 0.000000, 0.007915) 43 O ( 0.000000, 0.000000, 0.141008) 44 O ( 0.000000, 0.000000, 0.137670) 45 O ( 0.000000, 0.000000, 0.137492) 46 Ru ( 0.000000, 0.000000, -0.141157) 47 Ru ( 0.000000, 0.000000, 0.571645) 48 Ru ( 0.000000, 0.000000, -0.050872) 49 Ru ( 0.000000, 0.000000, 0.016236) 50 Ru ( 0.000000, 0.000000, -0.003319) 51 Ru ( 0.000000, 0.000000, -0.105013) 52 Ru ( 0.000000, 0.000000, -0.024200) 53 Ru ( 0.000000, 0.000000, -0.113650) 54 Ru ( 0.000000, 0.000000, -0.154069) 55 Ru ( 0.000000, 0.000000, 0.552316) 56 Ru ( 0.000000, 0.000000, -0.062459) 57 Ru ( 0.000000, 0.000000, 0.000649) 58 Ru ( 0.000000, 0.000000, 0.073523) 59 Ru ( 0.000000, 0.000000, -0.090983) 60 Ru ( 0.000000, 0.000000, -0.801524) 61 Ru ( 0.000000, 0.000000, -0.158603) 62 Ru ( 0.000000, 0.000000, 0.570871) 63 Ru ( 0.000000, 0.000000, -0.061711) 64 Ru ( 0.000000, 0.000000, 0.019531) 65 Ru ( 0.000000, 0.000000, 0.063033) 66 Ru ( 0.000000, 0.000000, -0.115720) 67 Ru ( 0.000000, 0.000000, -0.073954) 68 O ( 0.000000, 0.000000, 0.324738) 69 O ( 0.000000, 0.000000, 0.324185) 70 O ( 0.000000, 0.000000, -0.016815) 71 Ni ( 0.000000, 0.000000, 0.834558) 72 Ni ( 0.000000, 0.000000, 0.781543) 73 O ( 0.000000, 0.000000, 0.006160) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +400.803590 Potential: -555.972436 External: +0.000000 XC: -388.887056 Entropy (-ST): -1.602612 Local: +24.024014 -------------------------- Free energy: -521.634499 Extrapolated: -520.833193 Dipole-layer corrected work functions: 5.647930, 6.337536 eV Spin contamination: 2.733342 electrons Fermi level: -5.99273 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15591 0.27880 -5.93751 0.12179 0 341 -6.05471 0.21672 -5.93667 0.12114 0 342 -5.99641 0.16973 -5.92194 0.11002 0 343 -5.96880 0.14682 -5.86385 0.07201 1 340 -6.13617 0.26920 -5.99775 0.17085 1 341 -6.12175 0.26139 -5.91543 0.10527 1 342 -6.05972 0.22049 -5.90836 0.10025 1 343 -6.00220 0.17455 -5.88627 0.08548 No gap Forces in eV/Ang: 0 O -0.00017 0.00085 -0.32386 1 O 0.00010 -0.00243 0.43899 2 O -0.47462 0.00170 -0.66634 3 O 0.47468 0.00171 -0.66621 4 O -0.00062 0.00132 -0.01522 5 O -0.00235 -0.00523 0.28543 6 O -0.02056 0.02232 -0.05526 7 O 0.01999 0.02166 -0.05748 8 O -0.00156 -0.01421 0.03806 9 O -0.00107 -0.01213 -0.00169 10 O 0.00103 0.00225 -0.01404 11 O -0.00113 0.00314 -0.01234 12 O -0.02859 0.00393 -0.00160 13 O -0.00015 -0.01183 -0.34528 14 O 0.00041 0.01267 0.44844 15 O -0.46454 0.00041 -0.66452 16 O 0.46460 0.00038 -0.66443 17 O -0.00013 -0.00280 0.00032 18 O -0.00259 0.10125 0.17189 19 O -0.05880 0.00330 -0.02177 20 O 0.05817 0.00341 -0.02414 21 O -0.00333 0.05266 0.01835 22 O 0.00318 -0.00998 0.02350 23 O -0.00201 0.00372 -0.00882 24 O 0.00458 0.00403 -0.00507 25 O -0.02547 -0.02363 -0.00380 26 O -0.00278 0.00796 0.01452 27 O -0.02251 0.01099 0.04405 28 O -0.00016 0.01684 -0.34005 29 O 0.00038 -0.01614 0.44947 30 O -0.47440 -0.00163 -0.66597 31 O 0.47445 -0.00158 -0.66585 32 O 0.00009 0.00440 0.00270 33 O -0.00304 -0.06216 0.18959 34 O -0.01907 -0.01634 -0.05652 35 O 0.01850 -0.01589 -0.05880 36 O -0.00640 -0.03871 0.05369 37 O -0.00213 0.00562 0.00841 38 O 0.00068 0.00196 -0.02438 39 O -0.00005 0.00224 -0.02406 40 O -0.02316 0.00927 0.04795 41 O -0.03448 -0.00313 0.00316 42 O 0.02629 -0.00624 0.01152 43 O 0.00012 -0.00096 1.51953 44 O 0.00006 -0.00578 1.51224 45 O 0.00005 0.00409 1.51285 46 Ru -0.00008 0.00091 1.65616 47 Ru -0.00038 0.01641 -2.46759 48 Ru -0.00040 0.00764 0.20001 49 Ru 0.00146 -0.03653 -0.38459 50 Ru 0.00062 -0.01620 0.01986 51 Ru 0.00089 0.01741 0.01120 52 Ru -0.00682 -0.01119 0.01689 53 Ru -0.00646 -0.05579 0.00878 54 Ru 0.00000 -0.00487 1.64680 55 Ru -0.00040 -0.00035 -2.43201 56 Ru -0.00119 -0.01985 0.47410 57 Ru 0.00119 0.00559 -0.40485 58 Ru 0.00073 -0.01411 -0.02897 59 Ru 0.00135 -0.00006 -0.00635 60 Ru -0.02132 0.02890 0.02275 61 Ru -0.00000 0.00426 1.64545 62 Ru -0.00035 -0.01429 -2.46737 63 Ru -0.00111 0.03876 0.47620 64 Ru 0.00146 0.02621 -0.37372 65 Ru 0.00082 0.00702 -0.00642 66 Ru 0.00069 -0.01863 0.01430 67 Ru -0.01017 0.04047 0.00386 68 O -0.00019 -0.03405 0.00556 69 O 0.00167 0.03406 0.00809 70 O -0.00243 -0.00234 0.00264 71 Ni -0.01191 0.00712 0.06942 72 Ni -0.01171 0.01150 0.06752 73 O 0.02583 0.00559 0.00001 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu OO O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197054 0.003648 20.149198 ( 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 -0.002628 0.005277 23.415923 ( 0.0000, 0.0000, 0.0000) 9 O 3.194655 0.007949 22.808173 ( 0.0000, 0.0000, 0.0000) 10 O 1.245687 1.538169 21.411635 ( 0.0000, 0.0000, 0.0000) 11 O 5.146243 1.537640 21.411258 ( 0.0000, 0.0000, 0.0000) 12 O 4.464247 1.558444 24.807059 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196421 3.111577 20.183707 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.004831 3.048649 23.331409 ( 0.0000, 0.0000, 0.0000) 22 O 3.193672 3.068392 22.614781 ( 0.0000, 0.0000, 0.0000) 23 O 1.232390 4.671464 21.419859 ( 0.0000, 0.0000, 0.0000) 24 O 5.158669 4.671306 21.419194 ( 0.0000, 0.0000, 0.0000) 25 O -0.007110 3.202325 25.878831 ( 0.0000, 0.0000, 0.0000) 26 O 4.507269 4.663185 24.393713 ( 0.0000, 0.0000, 0.0000) 27 O 1.872325 4.662019 24.395180 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196584 6.223881 20.184304 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002970 6.284870 23.339512 ( 0.0000, 0.0000, 0.0000) 37 O 3.193550 6.272660 22.619549 ( 0.0000, 0.0000, 0.0000) 38 O 1.245590 7.798010 21.416158 ( 0.0000, 0.0000, 0.0000) 39 O 5.147009 7.798110 21.415897 ( 0.0000, 0.0000, 0.0000) 40 O -0.009321 6.145145 25.827495 ( 0.0000, 0.0000, 0.0000) 41 O 4.463216 7.794602 24.820916 ( 0.0000, 0.0000, 0.0000) 42 O 1.923236 7.795592 24.823688 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001501 0.006110 21.417246 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195843 1.511025 21.475080 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194903 0.012184 25.001341 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003456 1.631846 24.615901 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001988 3.093088 21.398783 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195288 4.669789 21.452600 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.005910 4.651792 24.739077 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001716 6.245806 21.403643 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196058 7.827918 21.478240 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003916 7.714359 24.616017 ( 0.0000, 0.0000, 0.0000) 68 O 3.188958 5.301536 26.558601 ( 0.0000, 0.0000, 0.0000) 69 O 3.188778 4.024915 26.557929 ( 0.0000, 0.0000, 0.0000) 70 O 3.198926 0.028446 26.705322 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.193003 6.143588 24.607596 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193295 3.189924 24.600259 ( 0.0000, 0.0000, 2.8000) 73 O 1.923859 1.558665 24.809795 ( 0.0000, 0.0000, 0.0000) 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 12:16:59 -3.22 +inf -520.836218 3 1 +2.7420 iter: 2 12:18:03 -3.35 -3.05 -521.695212 3 1 +2.3362 iter: 3 12:19:06 -3.37 -2.16 -520.826492 3 1 +2.6147 iter: 4 12:20:09 -3.99 -3.02 -520.831336 3 1 +2.6721 iter: 5 12:21:12 -4.55 -3.67 -520.832035 2 1 +2.7032 iter: 6 12:22:14 -4.94 -3.67 -520.833009 2 1 +2.7054 iter: 7 12:23:17 -5.54 -3.83 -520.834185 2 1 +2.7049 iter: 8 12:24:20 -6.02 -4.01 -520.833536 2 1 +2.7074 iter: 9 12:25:23 -5.81 -3.98 -520.836396 2 1 +2.6975 iter: 10 12:26:26 -6.04 -3.78 -520.834827 2 1 +2.6951 iter: 11 12:27:29 -6.25 -3.89 -520.834236 2 1 +2.7016 iter: 12 12:28:31 -6.46 -4.35 -520.834240 2 1 +2.7027 iter: 13 12:29:34 -6.85 -4.47 -520.834338 2 1 +2.7023 iter: 14 12:30:37 -7.08 -4.40 -520.833923 2 1 +2.7044 iter: 15 12:31:40 -7.57 -4.61 -520.834097 2 1 +2.7041 Converged after 15 iterations. Dipole moment: (-54.859042, -48.917988, -0.226401) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.702162) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001961) 1 O ( 0.000000, 0.000000, 0.025736) 2 O ( 0.000000, 0.000000, -0.010086) 3 O ( 0.000000, 0.000000, -0.010091) 4 O ( 0.000000, 0.000000, -0.018157) 5 O ( 0.000000, 0.000000, 0.000922) 6 O ( 0.000000, 0.000000, -0.000384) 7 O ( 0.000000, 0.000000, -0.000393) 8 O ( 0.000000, 0.000000, -0.016788) 9 O ( 0.000000, 0.000000, -0.010775) 10 O ( 0.000000, 0.000000, 0.000512) 11 O ( 0.000000, 0.000000, 0.000559) 12 O ( 0.000000, 0.000000, 0.006557) 13 O ( 0.000000, 0.000000, -0.003034) 14 O ( 0.000000, 0.000000, 0.024015) 15 O ( 0.000000, 0.000000, -0.010466) 16 O ( 0.000000, 0.000000, -0.010467) 17 O ( 0.000000, 0.000000, -0.006503) 18 O ( 0.000000, 0.000000, 0.001596) 19 O ( 0.000000, 0.000000, -0.000814) 20 O ( 0.000000, 0.000000, -0.000830) 21 O ( 0.000000, 0.000000, -0.010682) 22 O ( 0.000000, 0.000000, 0.002883) 23 O ( 0.000000, 0.000000, 0.000749) 24 O ( 0.000000, 0.000000, 0.000778) 25 O ( 0.000000, 0.000000, -0.104790) 26 O ( 0.000000, 0.000000, 0.028494) 27 O ( 0.000000, 0.000000, 0.027604) 28 O ( 0.000000, 0.000000, -0.002738) 29 O ( 0.000000, 0.000000, 0.023901) 30 O ( 0.000000, 0.000000, -0.010161) 31 O ( 0.000000, 0.000000, -0.010162) 32 O ( 0.000000, 0.000000, -0.006513) 33 O ( 0.000000, 0.000000, 0.000363) 34 O ( 0.000000, 0.000000, -0.000370) 35 O ( 0.000000, 0.000000, -0.000380) 36 O ( 0.000000, 0.000000, -0.001801) 37 O ( 0.000000, 0.000000, 0.002835) 38 O ( 0.000000, 0.000000, 0.000512) 39 O ( 0.000000, 0.000000, 0.000552) 40 O ( 0.000000, 0.000000, -0.114661) 41 O ( 0.000000, 0.000000, 0.008100) 42 O ( 0.000000, 0.000000, 0.007526) 43 O ( 0.000000, 0.000000, 0.140992) 44 O ( 0.000000, 0.000000, 0.137686) 45 O ( 0.000000, 0.000000, 0.137527) 46 Ru ( 0.000000, 0.000000, -0.143087) 47 Ru ( 0.000000, 0.000000, 0.571606) 48 Ru ( 0.000000, 0.000000, -0.050546) 49 Ru ( 0.000000, 0.000000, 0.016427) 50 Ru ( 0.000000, 0.000000, -0.002892) 51 Ru ( 0.000000, 0.000000, -0.107158) 52 Ru ( 0.000000, 0.000000, -0.024144) 53 Ru ( 0.000000, 0.000000, -0.113079) 54 Ru ( 0.000000, 0.000000, -0.155571) 55 Ru ( 0.000000, 0.000000, 0.552545) 56 Ru ( 0.000000, 0.000000, -0.062908) 57 Ru ( 0.000000, 0.000000, 0.000873) 58 Ru ( 0.000000, 0.000000, 0.073253) 59 Ru ( 0.000000, 0.000000, -0.089723) 60 Ru ( 0.000000, 0.000000, -0.799589) 61 Ru ( 0.000000, 0.000000, -0.159781) 62 Ru ( 0.000000, 0.000000, 0.570878) 63 Ru ( 0.000000, 0.000000, -0.062185) 64 Ru ( 0.000000, 0.000000, 0.019476) 65 Ru ( 0.000000, 0.000000, 0.063705) 66 Ru ( 0.000000, 0.000000, -0.117384) 67 Ru ( 0.000000, 0.000000, -0.076992) 68 O ( 0.000000, 0.000000, 0.324583) 69 O ( 0.000000, 0.000000, 0.323972) 70 O ( 0.000000, 0.000000, -0.016652) 71 Ni ( 0.000000, 0.000000, 0.836927) 72 Ni ( 0.000000, 0.000000, 0.787392) 73 O ( 0.000000, 0.000000, 0.006076) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +400.313517 Potential: -555.569394 External: +0.000000 XC: -388.802434 Entropy (-ST): -1.603912 Local: +24.026170 -------------------------- Free energy: -521.636054 Extrapolated: -520.834097 Dipole-layer corrected work functions: 5.647938, 6.334818 eV Spin contamination: 2.740768 electrons Fermi level: -5.99138 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15451 0.27878 -5.93674 0.12223 0 341 -6.05364 0.21694 -5.93574 0.12146 0 342 -5.99507 0.16975 -5.92096 0.11030 0 343 -5.96524 0.14501 -5.86248 0.07201 1 340 -6.13425 0.26890 -5.99649 0.17092 1 341 -6.11998 0.26116 -5.91429 0.10543 1 342 -6.05795 0.22018 -5.90742 0.10054 1 343 -6.00062 0.17436 -5.88345 0.08455 No gap Forces in eV/Ang: 0 O -0.00016 0.00045 -0.32411 1 O 0.00018 -0.00238 0.44019 2 O -0.47335 0.00168 -0.66607 3 O 0.47341 0.00170 -0.66594 4 O 0.00023 -0.00018 -0.00379 5 O -0.00241 -0.00191 0.27851 6 O -0.01929 0.02290 -0.05736 7 O 0.01881 0.02232 -0.05967 8 O 0.00037 0.00427 0.05190 9 O -0.00131 -0.00989 -0.00602 10 O -0.00566 -0.00612 -0.00422 11 O 0.00409 -0.00628 -0.00609 12 O -0.00782 -0.00483 0.00402 13 O -0.00011 -0.01068 -0.34400 14 O 0.00047 0.01309 0.44882 15 O -0.46364 0.00037 -0.66421 16 O 0.46367 0.00033 -0.66414 17 O 0.00078 0.00660 0.00377 18 O -0.00280 0.09851 0.16777 19 O -0.05993 0.00354 -0.02059 20 O 0.05940 0.00370 -0.02295 21 O -0.00441 0.01351 0.01422 22 O 0.00092 -0.00385 0.04529 23 O 0.00157 0.00264 -0.01014 24 O -0.00025 0.00304 -0.00810 25 O -0.03889 0.01033 -0.03152 26 O 0.00064 0.00622 0.01610 27 O -0.01780 0.01326 0.04687 28 O -0.00012 0.01641 -0.33940 29 O 0.00040 -0.01661 0.44941 30 O -0.47321 -0.00163 -0.66575 31 O 0.47325 -0.00156 -0.66563 32 O 0.00056 -0.00670 0.00184 33 O -0.00297 -0.06026 0.18401 34 O -0.01829 -0.01635 -0.05858 35 O 0.01777 -0.01602 -0.06082 36 O -0.00588 -0.00454 0.01086 37 O -0.00350 0.00400 0.03623 38 O 0.00334 -0.00445 -0.00501 39 O -0.00378 -0.00416 -0.00593 40 O -0.01036 -0.03632 0.01816 41 O -0.03280 0.00021 0.00449 42 O 0.01529 -0.00549 0.01357 43 O 0.00012 -0.00102 1.51742 44 O 0.00006 -0.00562 1.50973 45 O 0.00004 0.00389 1.51027 46 Ru -0.00005 0.00073 1.65498 47 Ru -0.00038 0.01682 -2.46749 48 Ru -0.00069 0.00835 0.19533 49 Ru 0.00114 -0.03735 -0.38612 50 Ru 0.00022 0.00057 0.01156 51 Ru 0.00015 0.00094 0.00905 52 Ru -0.00455 -0.00864 -0.01144 53 Ru -0.00431 -0.02366 -0.00519 54 Ru 0.00002 -0.00454 1.64554 55 Ru -0.00035 -0.00009 -2.43207 56 Ru -0.00138 -0.02283 0.46934 57 Ru 0.00081 0.00424 -0.40510 58 Ru 0.00018 0.01642 0.00219 59 Ru 0.00136 -0.00371 0.01466 60 Ru -0.01792 0.00907 0.06874 61 Ru 0.00003 0.00414 1.64453 62 Ru -0.00032 -0.01502 -2.46739 63 Ru -0.00116 0.04201 0.47158 64 Ru 0.00109 0.02731 -0.37666 65 Ru 0.00056 -0.01925 0.02537 66 Ru 0.00015 -0.00208 0.00043 67 Ru -0.00573 0.02963 0.00753 68 O -0.00414 0.04079 0.01114 69 O -0.00094 -0.03927 0.00636 70 O -0.00203 0.00546 0.00061 71 Ni -0.01507 0.00691 0.03656 72 Ni -0.01329 0.01659 0.03422 73 O 0.00296 -0.00193 -0.00018 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu OO O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197044 0.003953 20.148594 ( 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 -0.002786 0.004669 23.415561 ( 0.0000, 0.0000, 0.0000) 9 O 3.194480 0.007370 22.808364 ( 0.0000, 0.0000, 0.0000) 10 O 1.245787 1.538155 21.411150 ( 0.0000, 0.0000, 0.0000) 11 O 5.146274 1.537658 21.411002 ( 0.0000, 0.0000, 0.0000) 12 O 4.462996 1.557887 24.807211 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196461 3.111275 20.183363 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.005039 3.049803 23.332570 ( 0.0000, 0.0000, 0.0000) 22 O 3.193749 3.068743 22.614886 ( 0.0000, 0.0000, 0.0000) 23 O 1.232355 4.671373 21.418998 ( 0.0000, 0.0000, 0.0000) 24 O 5.158970 4.671295 21.418738 ( 0.0000, 0.0000, 0.0000) 25 O -0.008538 3.200831 25.876829 ( 0.0000, 0.0000, 0.0000) 26 O 4.506119 4.664042 24.396418 ( 0.0000, 0.0000, 0.0000) 27 O 1.871124 4.663025 24.399345 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196628 6.224540 20.183883 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003281 6.284157 23.340787 ( 0.0000, 0.0000, 0.0000) 37 O 3.193435 6.272461 22.619159 ( 0.0000, 0.0000, 0.0000) 38 O 1.245732 7.797968 21.415004 ( 0.0000, 0.0000, 0.0000) 39 O 5.146966 7.798087 21.414828 ( 0.0000, 0.0000, 0.0000) 40 O -0.010719 6.146569 25.831517 ( 0.0000, 0.0000, 0.0000) 41 O 4.462166 7.794711 24.821669 ( 0.0000, 0.0000, 0.0000) 42 O 1.923070 7.795540 24.825027 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001434 0.005771 21.417115 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195924 1.511121 21.475339 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194436 0.012174 25.003366 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003814 1.630095 24.616194 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001880 3.092770 21.398749 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195418 4.669887 21.451789 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.007112 4.654234 24.741199 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001610 6.245738 21.403574 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196119 7.828064 21.478431 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004518 7.715433 24.616470 ( 0.0000, 0.0000, 0.0000) 68 O 3.189039 5.301254 26.561734 ( 0.0000, 0.0000, 0.0000) 69 O 3.188844 4.025078 26.561045 ( 0.0000, 0.0000, 0.0000) 70 O 3.198518 0.027904 26.707565 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.192262 6.144381 24.609857 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.192615 3.190034 24.602438 ( 0.0000, 0.0000, 2.8000) 73 O 1.924651 1.558228 24.810016 ( 0.0000, 0.0000, 0.0000) 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 12:33:56 -3.43 +inf -520.864521 3 1 +2.8035 iter: 2 12:34:59 -2.84 -2.77 -525.380294 3 1 +2.2951 iter: 3 12:36:02 -2.81 -1.79 -520.754234 3 1 +2.4863 iter: 4 12:37:05 -3.53 -3.29 -520.819607 3 1 +2.6328 iter: 5 12:38:08 -3.86 -3.66 -520.830671 2 1 +2.6959 iter: 6 12:39:11 -4.24 -3.57 -520.832913 3 1 +2.7010 iter: 7 12:40:14 -4.83 -3.73 -520.834007 2 1 +2.7057 iter: 8 12:41:16 -5.31 -4.03 -520.834005 2 1 +2.7073 iter: 9 12:42:19 -5.76 -4.08 -520.834851 2 1 +2.7066 iter: 10 12:43:22 -6.13 -4.16 -520.834951 2 1 +2.7038 iter: 11 12:44:25 -6.46 -4.14 -520.833696 2 1 +2.7123 iter: 12 12:45:28 -6.38 -3.95 -520.834433 2 1 +2.7081 iter: 13 12:46:31 -6.55 -4.51 -520.834457 2 1 +2.7072 iter: 14 12:47:34 -6.93 -4.59 -520.834211 2 1 +2.7071 iter: 15 12:48:37 -7.62 -4.66 -520.834308 2 1 +2.7073 Converged after 15 iterations. Dipole moment: (-54.581263, -48.788926, -0.226067) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.705289) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001998) 1 O ( 0.000000, 0.000000, 0.025762) 2 O ( 0.000000, 0.000000, -0.010017) 3 O ( 0.000000, 0.000000, -0.010022) 4 O ( 0.000000, 0.000000, -0.018370) 5 O ( 0.000000, 0.000000, 0.000950) 6 O ( 0.000000, 0.000000, -0.000385) 7 O ( 0.000000, 0.000000, -0.000392) 8 O ( 0.000000, 0.000000, -0.016775) 9 O ( 0.000000, 0.000000, -0.010930) 10 O ( 0.000000, 0.000000, 0.000534) 11 O ( 0.000000, 0.000000, 0.000579) 12 O ( 0.000000, 0.000000, 0.006666) 13 O ( 0.000000, 0.000000, -0.003010) 14 O ( 0.000000, 0.000000, 0.024015) 15 O ( 0.000000, 0.000000, -0.010385) 16 O ( 0.000000, 0.000000, -0.010386) 17 O ( 0.000000, 0.000000, -0.006495) 18 O ( 0.000000, 0.000000, 0.001587) 19 O ( 0.000000, 0.000000, -0.000830) 20 O ( 0.000000, 0.000000, -0.000847) 21 O ( 0.000000, 0.000000, -0.010304) 22 O ( 0.000000, 0.000000, 0.003013) 23 O ( 0.000000, 0.000000, 0.000801) 24 O ( 0.000000, 0.000000, 0.000830) 25 O ( 0.000000, 0.000000, -0.105341) 26 O ( 0.000000, 0.000000, 0.028581) 27 O ( 0.000000, 0.000000, 0.027768) 28 O ( 0.000000, 0.000000, -0.002747) 29 O ( 0.000000, 0.000000, 0.023906) 30 O ( 0.000000, 0.000000, -0.010088) 31 O ( 0.000000, 0.000000, -0.010090) 32 O ( 0.000000, 0.000000, -0.006493) 33 O ( 0.000000, 0.000000, 0.000466) 34 O ( 0.000000, 0.000000, -0.000368) 35 O ( 0.000000, 0.000000, -0.000377) 36 O ( 0.000000, 0.000000, -0.002257) 37 O ( 0.000000, 0.000000, 0.002919) 38 O ( 0.000000, 0.000000, 0.000536) 39 O ( 0.000000, 0.000000, 0.000576) 40 O ( 0.000000, 0.000000, -0.114106) 41 O ( 0.000000, 0.000000, 0.007959) 42 O ( 0.000000, 0.000000, 0.007354) 43 O ( 0.000000, 0.000000, 0.140707) 44 O ( 0.000000, 0.000000, 0.137448) 45 O ( 0.000000, 0.000000, 0.137312) 46 Ru ( 0.000000, 0.000000, -0.143197) 47 Ru ( 0.000000, 0.000000, 0.570918) 48 Ru ( 0.000000, 0.000000, -0.049885) 49 Ru ( 0.000000, 0.000000, 0.016440) 50 Ru ( 0.000000, 0.000000, -0.002476) 51 Ru ( 0.000000, 0.000000, -0.109113) 52 Ru ( 0.000000, 0.000000, -0.024065) 53 Ru ( 0.000000, 0.000000, -0.112273) 54 Ru ( 0.000000, 0.000000, -0.155405) 55 Ru ( 0.000000, 0.000000, 0.552181) 56 Ru ( 0.000000, 0.000000, -0.063065) 57 Ru ( 0.000000, 0.000000, 0.000825) 58 Ru ( 0.000000, 0.000000, 0.072906) 59 Ru ( 0.000000, 0.000000, -0.088421) 60 Ru ( 0.000000, 0.000000, -0.797735) 61 Ru ( 0.000000, 0.000000, -0.159265) 62 Ru ( 0.000000, 0.000000, 0.570252) 63 Ru ( 0.000000, 0.000000, -0.062375) 64 Ru ( 0.000000, 0.000000, 0.019219) 65 Ru ( 0.000000, 0.000000, 0.064602) 66 Ru ( 0.000000, 0.000000, -0.119027) 67 Ru ( 0.000000, 0.000000, -0.080122) 68 O ( 0.000000, 0.000000, 0.324870) 69 O ( 0.000000, 0.000000, 0.324181) 70 O ( 0.000000, 0.000000, -0.016770) 71 Ni ( 0.000000, 0.000000, 0.838661) 72 Ni ( 0.000000, 0.000000, 0.792208) 73 O ( 0.000000, 0.000000, 0.006156) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +399.946005 Potential: -555.273357 External: +0.000000 XC: -388.729436 Entropy (-ST): -1.605045 Local: +24.025002 -------------------------- Free energy: -521.636831 Extrapolated: -520.834308 Dipole-layer corrected work functions: 5.648151, 6.334019 eV Spin contamination: 2.743106 electrons Fermi level: -5.99109 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15395 0.27866 -5.93687 0.12256 0 341 -6.05348 0.21704 -5.93522 0.12128 0 342 -5.99462 0.16961 -5.92095 0.11050 0 343 -5.96487 0.14495 -5.86186 0.07183 1 340 -6.13391 0.26888 -5.99591 0.17069 1 341 -6.11962 0.26112 -5.91442 0.10574 1 342 -6.05755 0.22010 -5.90718 0.10058 1 343 -5.99983 0.17395 -5.88258 0.08418 No gap Forces in eV/Ang: 0 O -0.00014 0.00028 -0.32450 1 O 0.00023 -0.00238 0.43916 2 O -0.47362 0.00162 -0.66587 3 O 0.47367 0.00162 -0.66574 4 O 0.00034 -0.00069 0.00445 5 O -0.00230 -0.00007 0.27480 6 O -0.01884 0.02316 -0.05888 7 O 0.01847 0.02264 -0.06109 8 O 0.00097 0.01150 0.04766 9 O -0.00123 -0.00700 -0.00829 10 O -0.00794 -0.00614 0.00362 11 O 0.00569 -0.00700 0.00007 12 O 0.00393 -0.01017 0.00725 13 O -0.00008 -0.01037 -0.34350 14 O 0.00051 0.01333 0.44755 15 O -0.46405 0.00028 -0.66402 16 O 0.46406 0.00024 -0.66396 17 O 0.00120 0.00955 0.01076 18 O -0.00284 0.09717 0.16682 19 O -0.06075 0.00365 -0.02083 20 O 0.06032 0.00382 -0.02307 21 O -0.00548 -0.00758 0.00674 22 O -0.00116 -0.00312 0.04399 23 O 0.00498 0.00033 -0.00668 24 O -0.00467 0.00121 -0.00573 25 O -0.05168 0.00812 -0.04043 26 O 0.00591 0.00778 0.02344 27 O -0.00940 0.01759 0.03297 28 O -0.00008 0.01656 -0.33944 29 O 0.00041 -0.01689 0.44771 30 O -0.47352 -0.00152 -0.66557 31 O 0.47355 -0.00144 -0.66545 32 O 0.00096 -0.01189 0.00580 33 O -0.00285 -0.05936 0.18475 34 O -0.01812 -0.01621 -0.06008 35 O 0.01768 -0.01593 -0.06219 36 O -0.00575 0.01508 -0.01008 37 O -0.00470 0.00458 0.04011 38 O 0.00160 -0.00785 0.00678 39 O -0.00304 -0.00774 0.00542 40 O 0.00204 -0.04664 -0.00678 41 O -0.02546 -0.00275 0.00399 42 O 0.00322 -0.00952 0.01397 43 O 0.00013 -0.00101 1.51913 44 O 0.00006 -0.00563 1.51122 45 O 0.00003 0.00382 1.51169 46 Ru -0.00003 0.00067 1.65606 47 Ru -0.00036 0.01668 -2.46926 48 Ru -0.00094 0.00924 0.19291 49 Ru 0.00094 -0.03777 -0.38685 50 Ru -0.00030 0.00280 0.00554 51 Ru -0.00048 -0.00055 0.00694 52 Ru -0.00330 -0.00114 -0.00453 53 Ru -0.00410 0.00973 -0.00226 54 Ru 0.00003 -0.00466 1.64643 55 Ru -0.00031 0.00003 -2.43360 56 Ru -0.00155 -0.02527 0.46667 57 Ru 0.00055 0.00384 -0.40560 58 Ru -0.00011 0.02342 0.01806 59 Ru 0.00113 -0.00375 0.02999 60 Ru -0.01226 0.00075 0.05272 61 Ru 0.00004 0.00433 1.64565 62 Ru -0.00030 -0.01503 -2.46911 63 Ru -0.00121 0.04457 0.46881 64 Ru 0.00083 0.02740 -0.37714 65 Ru 0.00002 -0.02352 0.02667 66 Ru -0.00027 -0.00183 -0.00623 67 Ru -0.00561 0.00467 0.01836 68 O -0.00793 0.04426 0.01474 69 O -0.00487 -0.04179 0.00469 70 O -0.00262 0.01005 -0.01544 71 Ni -0.01541 0.00421 0.02343 72 Ni -0.01297 0.01652 0.02145 73 O -0.01067 -0.00447 0.00027 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu OO O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197028 0.004197 20.148112 ( 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 -0.002911 0.004209 23.416300 ( 0.0000, 0.0000, 0.0000) 9 O 3.194313 0.006670 22.808304 ( 0.0000, 0.0000, 0.0000) 10 O 1.245733 1.538065 21.410723 ( 0.0000, 0.0000, 0.0000) 11 O 5.146388 1.537581 21.410701 ( 0.0000, 0.0000, 0.0000) 12 O 4.461817 1.557330 24.807430 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196510 3.111182 20.183340 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.005349 3.050907 23.333692 ( 0.0000, 0.0000, 0.0000) 22 O 3.193802 3.068904 22.616000 ( 0.0000, 0.0000, 0.0000) 23 O 1.232407 4.671319 21.418116 ( 0.0000, 0.0000, 0.0000) 24 O 5.159154 4.671332 21.418218 ( 0.0000, 0.0000, 0.0000) 25 O -0.011005 3.199298 25.874408 ( 0.0000, 0.0000, 0.0000) 26 O 4.505147 4.664980 24.399096 ( 0.0000, 0.0000, 0.0000) 27 O 1.869942 4.664326 24.403483 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196685 6.224876 20.183696 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003702 6.283652 23.342045 ( 0.0000, 0.0000, 0.0000) 37 O 3.193219 6.272389 22.619727 ( 0.0000, 0.0000, 0.0000) 38 O 1.245871 7.797774 21.414019 ( 0.0000, 0.0000, 0.0000) 39 O 5.146878 7.797912 21.413884 ( 0.0000, 0.0000, 0.0000) 40 O -0.011941 6.147112 25.834915 ( 0.0000, 0.0000, 0.0000) 41 O 4.460550 7.794603 24.822312 ( 0.0000, 0.0000, 0.0000) 42 O 1.923140 7.795131 24.826416 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001387 0.005401 21.417276 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195984 1.511354 21.475744 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193945 0.012096 25.004967 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004243 1.628763 24.616608 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001791 3.092841 21.398853 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195552 4.669889 21.451844 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.008479 4.656369 24.743765 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001524 6.245353 21.403948 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196164 7.827912 21.478541 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005208 7.716407 24.617530 ( 0.0000, 0.0000, 0.0000) 68 O 3.188911 5.301330 26.564398 ( 0.0000, 0.0000, 0.0000) 69 O 3.188786 4.024956 26.563526 ( 0.0000, 0.0000, 0.0000) 70 O 3.198119 0.027667 26.709085 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.191259 6.145078 24.613006 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.191712 3.190577 24.605488 ( 0.0000, 0.0000, 2.8000) 73 O 1.925283 1.557906 24.810154 ( 0.0000, 0.0000, 0.0000) 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 12:50:52 -3.43 +inf -520.882636 3 1 +2.6019 iter: 2 12:51:55 -2.99 -2.84 -524.469696 3 1 +3.3487 iter: 3 12:52:58 -2.94 -1.80 -520.771259 3 1 +2.8931 iter: 4 12:54:01 -3.54 -3.28 -520.829791 3 1 +2.7532 iter: 5 12:55:04 -3.84 -3.71 -520.834678 3 1 +2.7134 iter: 6 12:56:07 -4.33 -3.76 -520.836654 2 1 +2.7047 iter: 7 12:57:09 -4.90 -3.88 -520.834355 2 1 +2.7105 iter: 8 12:58:12 -5.46 -3.83 -520.835752 2 1 +2.7028 iter: 9 12:59:15 -5.91 -4.05 -520.834577 2 1 +2.7065 iter: 10 13:00:17 -6.18 -4.05 -520.835547 2 1 +2.7030 iter: 11 13:01:20 -6.37 -4.22 -520.835536 2 1 +2.7002 iter: 12 13:02:23 -6.55 -4.11 -520.835669 2 1 +2.7007 iter: 13 13:03:26 -6.75 -4.20 -520.834662 2 1 +2.7035 iter: 14 13:04:28 -6.64 -4.32 -520.835506 2 1 +2.7008 iter: 15 13:05:31 -6.91 -4.25 -520.835070 2 1 +2.7029 iter: 16 13:06:34 -7.38 -4.72 -520.835168 2 1 +2.7029 iter: 17 13:07:37 -7.78 -4.76 -520.835158 2 1 +2.7028 Converged after 17 iterations. Dipole moment: (-54.227135, -48.672736, -0.225972) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.703115) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002068) 1 O ( 0.000000, 0.000000, 0.025720) 2 O ( 0.000000, 0.000000, -0.010199) 3 O ( 0.000000, 0.000000, -0.010204) 4 O ( 0.000000, 0.000000, -0.018525) 5 O ( 0.000000, 0.000000, 0.001033) 6 O ( 0.000000, 0.000000, -0.000371) 7 O ( 0.000000, 0.000000, -0.000376) 8 O ( 0.000000, 0.000000, -0.016852) 9 O ( 0.000000, 0.000000, -0.011126) 10 O ( 0.000000, 0.000000, 0.000565) 11 O ( 0.000000, 0.000000, 0.000607) 12 O ( 0.000000, 0.000000, 0.006798) 13 O ( 0.000000, 0.000000, -0.003028) 14 O ( 0.000000, 0.000000, 0.023958) 15 O ( 0.000000, 0.000000, -0.010554) 16 O ( 0.000000, 0.000000, -0.010555) 17 O ( 0.000000, 0.000000, -0.006466) 18 O ( 0.000000, 0.000000, 0.001610) 19 O ( 0.000000, 0.000000, -0.000829) 20 O ( 0.000000, 0.000000, -0.000847) 21 O ( 0.000000, 0.000000, -0.010031) 22 O ( 0.000000, 0.000000, 0.003048) 23 O ( 0.000000, 0.000000, 0.000847) 24 O ( 0.000000, 0.000000, 0.000874) 25 O ( 0.000000, 0.000000, -0.106547) 26 O ( 0.000000, 0.000000, 0.028562) 27 O ( 0.000000, 0.000000, 0.027904) 28 O ( 0.000000, 0.000000, -0.002802) 29 O ( 0.000000, 0.000000, 0.023855) 30 O ( 0.000000, 0.000000, -0.010266) 31 O ( 0.000000, 0.000000, -0.010268) 32 O ( 0.000000, 0.000000, -0.006456) 33 O ( 0.000000, 0.000000, 0.000605) 34 O ( 0.000000, 0.000000, -0.000352) 35 O ( 0.000000, 0.000000, -0.000360) 36 O ( 0.000000, 0.000000, -0.002802) 37 O ( 0.000000, 0.000000, 0.002917) 38 O ( 0.000000, 0.000000, 0.000574) 39 O ( 0.000000, 0.000000, 0.000617) 40 O ( 0.000000, 0.000000, -0.114482) 41 O ( 0.000000, 0.000000, 0.007900) 42 O ( 0.000000, 0.000000, 0.007302) 43 O ( 0.000000, 0.000000, 0.141221) 44 O ( 0.000000, 0.000000, 0.137935) 45 O ( 0.000000, 0.000000, 0.137820) 46 Ru ( 0.000000, 0.000000, -0.145683) 47 Ru ( 0.000000, 0.000000, 0.573354) 48 Ru ( 0.000000, 0.000000, -0.049704) 49 Ru ( 0.000000, 0.000000, 0.016734) 50 Ru ( 0.000000, 0.000000, -0.001742) 51 Ru ( 0.000000, 0.000000, -0.110747) 52 Ru ( 0.000000, 0.000000, -0.023900) 53 Ru ( 0.000000, 0.000000, -0.111170) 54 Ru ( 0.000000, 0.000000, -0.157777) 55 Ru ( 0.000000, 0.000000, 0.554745) 56 Ru ( 0.000000, 0.000000, -0.063489) 57 Ru ( 0.000000, 0.000000, 0.001096) 58 Ru ( 0.000000, 0.000000, 0.072594) 59 Ru ( 0.000000, 0.000000, -0.087365) 60 Ru ( 0.000000, 0.000000, -0.798610) 61 Ru ( 0.000000, 0.000000, -0.161315) 62 Ru ( 0.000000, 0.000000, 0.572758) 63 Ru ( 0.000000, 0.000000, -0.062847) 64 Ru ( 0.000000, 0.000000, 0.019226) 65 Ru ( 0.000000, 0.000000, 0.065607) 66 Ru ( 0.000000, 0.000000, -0.120380) 67 Ru ( 0.000000, 0.000000, -0.083014) 68 O ( 0.000000, 0.000000, 0.325159) 69 O ( 0.000000, 0.000000, 0.324351) 70 O ( 0.000000, 0.000000, -0.016795) 71 Ni ( 0.000000, 0.000000, 0.839663) 72 Ni ( 0.000000, 0.000000, 0.796219) 73 O ( 0.000000, 0.000000, 0.006289) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +399.589280 Potential: -554.985736 External: +0.000000 XC: -388.663329 Entropy (-ST): -1.604786 Local: +24.027019 -------------------------- Free energy: -521.637551 Extrapolated: -520.835158 Dipole-layer corrected work functions: 5.647515, 6.333095 eV Spin contamination: 2.757970 electrons Fermi level: -5.99031 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15283 0.27851 -5.93628 0.12271 0 341 -6.05309 0.21734 -5.93516 0.12184 0 342 -5.99426 0.16996 -5.92046 0.11072 0 343 -5.96330 0.14430 -5.86130 0.07195 1 340 -6.13297 0.26879 -5.99559 0.17107 1 341 -6.11888 0.26114 -5.91377 0.10583 1 342 -6.05675 0.22009 -5.90674 0.10081 1 343 -5.99912 0.17401 -5.88145 0.08396 No gap Forces in eV/Ang: 0 O -0.00011 0.00027 -0.32436 1 O 0.00028 -0.00242 0.43870 2 O -0.47399 0.00150 -0.66560 3 O 0.47403 0.00149 -0.66547 4 O 0.00036 -0.00154 0.01393 5 O -0.00216 0.00102 0.27586 6 O -0.01786 0.02341 -0.05949 7 O 0.01756 0.02300 -0.06155 8 O 0.00121 0.01572 0.03119 9 O -0.00110 -0.00125 -0.00921 10 O -0.00843 -0.00403 0.01142 11 O 0.00603 -0.00535 0.00688 12 O 0.01558 -0.01396 0.01125 13 O -0.00006 -0.01047 -0.34267 14 O 0.00054 0.01332 0.44779 15 O -0.46438 0.00022 -0.66371 16 O 0.46438 0.00018 -0.66367 17 O 0.00163 0.01116 0.01723 18 O -0.00276 0.09676 0.16837 19 O -0.06014 0.00368 -0.02087 20 O 0.05979 0.00386 -0.02293 21 O -0.00583 -0.02197 -0.00094 22 O -0.00349 -0.00184 0.03880 23 O 0.00712 -0.00284 0.00043 24 O -0.00784 -0.00178 0.00022 25 O -0.05692 0.01114 -0.04207 26 O 0.00515 0.00719 0.02128 27 O 0.00188 0.01621 -0.00606 28 O -0.00004 0.01687 -0.33912 29 O 0.00042 -0.01687 0.44748 30 O -0.47392 -0.00136 -0.66532 31 O 0.47393 -0.00128 -0.66521 32 O 0.00107 -0.01732 0.01120 33 O -0.00261 -0.05896 0.19008 34 O -0.01730 -0.01613 -0.06057 35 O 0.01694 -0.01592 -0.06252 36 O -0.00496 0.03262 -0.02912 37 O -0.00590 0.00391 0.03938 38 O -0.00146 -0.00985 0.01713 39 O -0.00058 -0.01007 0.01563 40 O 0.01166 -0.04478 -0.01776 41 O -0.00901 -0.00422 0.00500 42 O -0.01709 -0.00957 0.01609 43 O 0.00013 -0.00100 1.51961 44 O 0.00006 -0.00580 1.51182 45 O 0.00002 0.00391 1.51222 46 Ru -0.00001 0.00061 1.65574 47 Ru -0.00034 0.01613 -2.46677 48 Ru -0.00121 0.01017 0.19518 49 Ru 0.00077 -0.03867 -0.38301 50 Ru -0.00080 0.00357 -0.00070 51 Ru -0.00111 -0.00648 0.00761 52 Ru -0.00310 0.00212 -0.00271 53 Ru -0.00343 0.02763 -0.00585 54 Ru 0.00005 -0.00497 1.64580 55 Ru -0.00028 0.00021 -2.43070 56 Ru -0.00174 -0.02663 0.47045 57 Ru 0.00029 0.00408 -0.40206 58 Ru -0.00055 0.01673 0.02809 59 Ru 0.00056 -0.00252 0.03967 60 Ru -0.00314 -0.00561 0.03048 61 Ru 0.00006 0.00471 1.64517 62 Ru -0.00027 -0.01468 -2.46659 63 Ru -0.00124 0.04583 0.47178 64 Ru 0.00062 0.02744 -0.37264 65 Ru -0.00048 -0.01630 0.02248 66 Ru -0.00081 0.00133 -0.00648 67 Ru -0.00556 -0.01522 0.02001 68 O -0.00945 0.03111 0.02756 69 O -0.00780 -0.02752 0.01198 70 O -0.00421 0.01208 -0.01511 71 Ni -0.01383 0.00404 0.00543 72 Ni -0.01074 0.01301 0.00251 73 O -0.02869 -0.00420 0.00317 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu OO O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197029 0.004319 20.148025 ( 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 -0.002963 0.004264 23.417811 ( 0.0000, 0.0000, 0.0000) 9 O 3.194173 0.006144 22.808053 ( 0.0000, 0.0000, 0.0000) 10 O 1.245511 1.537927 21.410656 ( 0.0000, 0.0000, 0.0000) 11 O 5.146593 1.537426 21.410612 ( 0.0000, 0.0000, 0.0000) 12 O 4.461310 1.556634 24.807830 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196582 3.111374 20.183698 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.005695 3.051423 23.334479 ( 0.0000, 0.0000, 0.0000) 22 O 3.193770 3.068893 22.617738 ( 0.0000, 0.0000, 0.0000) 23 O 1.232610 4.671244 21.417545 ( 0.0000, 0.0000, 0.0000) 24 O 5.159100 4.671337 21.417892 ( 0.0000, 0.0000, 0.0000) 25 O -0.013969 3.198620 25.871925 ( 0.0000, 0.0000, 0.0000) 26 O 4.504739 4.665745 24.401360 ( 0.0000, 0.0000, 0.0000) 27 O 1.869038 4.665546 24.406236 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196746 6.224693 20.183839 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004110 6.283848 23.342414 ( 0.0000, 0.0000, 0.0000) 37 O 3.192936 6.272497 22.621047 ( 0.0000, 0.0000, 0.0000) 38 O 1.245922 7.797444 21.413683 ( 0.0000, 0.0000, 0.0000) 39 O 5.146818 7.797593 21.413540 ( 0.0000, 0.0000, 0.0000) 40 O -0.012546 6.146273 25.836881 ( 0.0000, 0.0000, 0.0000) 41 O 4.459144 7.794492 24.822864 ( 0.0000, 0.0000, 0.0000) 42 O 1.922934 7.794698 24.827725 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001373 0.005129 21.417480 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196000 1.511489 21.476241 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193539 0.011959 25.005822 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004621 1.628030 24.616676 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001749 3.093187 21.399319 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195656 4.669834 21.452689 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.009527 4.657740 24.746233 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001478 6.244776 21.404664 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196179 7.827706 21.478551 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005813 7.717075 24.618485 ( 0.0000, 0.0000, 0.0000) 68 O 3.188600 5.301627 26.566782 ( 0.0000, 0.0000, 0.0000) 69 O 3.188571 4.024710 26.565442 ( 0.0000, 0.0000, 0.0000) 70 O 3.197762 0.027774 26.709800 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.190250 6.145660 24.615333 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.190839 3.191312 24.607661 ( 0.0000, 0.0000, 2.8000) 73 O 1.925137 1.557592 24.810322 ( 0.0000, 0.0000, 0.0000) 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 13:09:52 -3.58 +inf -520.882808 2 1 +2.8153 iter: 2 13:10:55 -2.73 -2.69 -526.926983 3 1 +2.2207 iter: 3 13:11:58 -2.74 -1.72 -520.759488 3 1 +2.3965 iter: 4 13:13:01 -3.47 -2.96 -520.820588 3 1 +2.5796 iter: 5 13:14:03 -3.77 -3.44 -520.830057 3 1 +2.6637 iter: 6 13:15:06 -4.15 -3.70 -520.834213 2 1 +2.6957 iter: 7 13:16:08 -4.65 -3.74 -520.835577 2 1 +2.6986 iter: 8 13:17:11 -5.17 -4.07 -520.835889 2 1 +2.6969 iter: 9 13:18:14 -5.73 -4.18 -520.835840 2 1 +2.7003 iter: 10 13:19:16 -6.08 -4.24 -520.835658 2 1 +2.7011 iter: 11 13:20:19 -6.31 -4.35 -520.837220 2 1 +2.6936 iter: 12 13:21:22 -6.61 -3.94 -520.835927 2 1 +2.6984 iter: 13 13:22:24 -6.87 -4.39 -520.835891 2 1 +2.6971 iter: 14 13:23:27 -6.93 -4.39 -520.835645 2 1 +2.6999 iter: 15 13:24:29 -7.02 -4.66 -520.835691 2 1 +2.7000 iter: 16 13:25:33 -7.50 -4.69 -520.835811 2 1 +2.6995 Converged after 16 iterations. Dipole moment: (-53.895749, -48.629327, -0.225015) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.699032) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002076) 1 O ( 0.000000, 0.000000, 0.025832) 2 O ( 0.000000, 0.000000, -0.010136) 3 O ( 0.000000, 0.000000, -0.010142) 4 O ( 0.000000, 0.000000, -0.018657) 5 O ( 0.000000, 0.000000, 0.001029) 6 O ( 0.000000, 0.000000, -0.000376) 7 O ( 0.000000, 0.000000, -0.000380) 8 O ( 0.000000, 0.000000, -0.016938) 9 O ( 0.000000, 0.000000, -0.011255) 10 O ( 0.000000, 0.000000, 0.000574) 11 O ( 0.000000, 0.000000, 0.000615) 12 O ( 0.000000, 0.000000, 0.006764) 13 O ( 0.000000, 0.000000, -0.003011) 14 O ( 0.000000, 0.000000, 0.024034) 15 O ( 0.000000, 0.000000, -0.010488) 16 O ( 0.000000, 0.000000, -0.010488) 17 O ( 0.000000, 0.000000, -0.006517) 18 O ( 0.000000, 0.000000, 0.001546) 19 O ( 0.000000, 0.000000, -0.000839) 20 O ( 0.000000, 0.000000, -0.000856) 21 O ( 0.000000, 0.000000, -0.009739) 22 O ( 0.000000, 0.000000, 0.002973) 23 O ( 0.000000, 0.000000, 0.000908) 24 O ( 0.000000, 0.000000, 0.000937) 25 O ( 0.000000, 0.000000, -0.107633) 26 O ( 0.000000, 0.000000, 0.028390) 27 O ( 0.000000, 0.000000, 0.027846) 28 O ( 0.000000, 0.000000, -0.002815) 29 O ( 0.000000, 0.000000, 0.023936) 30 O ( 0.000000, 0.000000, -0.010200) 31 O ( 0.000000, 0.000000, -0.010202) 32 O ( 0.000000, 0.000000, -0.006506) 33 O ( 0.000000, 0.000000, 0.000650) 34 O ( 0.000000, 0.000000, -0.000357) 35 O ( 0.000000, 0.000000, -0.000364) 36 O ( 0.000000, 0.000000, -0.003204) 37 O ( 0.000000, 0.000000, 0.002830) 38 O ( 0.000000, 0.000000, 0.000587) 39 O ( 0.000000, 0.000000, 0.000637) 40 O ( 0.000000, 0.000000, -0.115015) 41 O ( 0.000000, 0.000000, 0.007761) 42 O ( 0.000000, 0.000000, 0.007205) 43 O ( 0.000000, 0.000000, 0.140883) 44 O ( 0.000000, 0.000000, 0.137599) 45 O ( 0.000000, 0.000000, 0.137501) 46 Ru ( 0.000000, 0.000000, -0.145049) 47 Ru ( 0.000000, 0.000000, 0.571890) 48 Ru ( 0.000000, 0.000000, -0.049218) 49 Ru ( 0.000000, 0.000000, 0.016768) 50 Ru ( 0.000000, 0.000000, -0.001338) 51 Ru ( 0.000000, 0.000000, -0.112515) 52 Ru ( 0.000000, 0.000000, -0.023475) 53 Ru ( 0.000000, 0.000000, -0.109419) 54 Ru ( 0.000000, 0.000000, -0.157068) 55 Ru ( 0.000000, 0.000000, 0.553316) 56 Ru ( 0.000000, 0.000000, -0.063428) 57 Ru ( 0.000000, 0.000000, 0.000952) 58 Ru ( 0.000000, 0.000000, 0.072546) 59 Ru ( 0.000000, 0.000000, -0.087232) 60 Ru ( 0.000000, 0.000000, -0.802226) 61 Ru ( 0.000000, 0.000000, -0.160288) 62 Ru ( 0.000000, 0.000000, 0.571358) 63 Ru ( 0.000000, 0.000000, -0.062826) 64 Ru ( 0.000000, 0.000000, 0.018980) 65 Ru ( 0.000000, 0.000000, 0.066702) 66 Ru ( 0.000000, 0.000000, -0.121924) 67 Ru ( 0.000000, 0.000000, -0.084713) 68 O ( 0.000000, 0.000000, 0.324844) 69 O ( 0.000000, 0.000000, 0.323923) 70 O ( 0.000000, 0.000000, -0.016531) 71 Ni ( 0.000000, 0.000000, 0.840819) 72 Ni ( 0.000000, 0.000000, 0.799872) 73 O ( 0.000000, 0.000000, 0.006292) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +399.421765 Potential: -554.853786 External: +0.000000 XC: -388.630466 Entropy (-ST): -1.604848 Local: +24.029100 -------------------------- Free energy: -521.638235 Extrapolated: -520.835811 Dipole-layer corrected work functions: 5.647896, 6.330571 eV Spin contamination: 2.763828 electrons Fermi level: -5.98923 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15135 0.27832 -5.93538 0.12285 0 341 -6.05191 0.21725 -5.93374 0.12157 0 342 -5.99295 0.16976 -5.91961 0.11088 0 343 -5.96299 0.14492 -5.86000 0.07182 1 340 -6.13217 0.26893 -5.99436 0.17094 1 341 -6.11806 0.26128 -5.91294 0.10600 1 342 -6.05607 0.22038 -5.90568 0.10083 1 343 -5.99777 0.17378 -5.88107 0.08440 No gap Forces in eV/Ang: 0 O -0.00007 0.00036 -0.32491 1 O 0.00030 -0.00252 0.43796 2 O -0.47384 0.00166 -0.66553 3 O 0.47386 0.00163 -0.66540 4 O 0.00011 -0.00203 0.01656 5 O -0.00203 0.00120 0.27713 6 O -0.01844 0.02357 -0.05931 7 O 0.01822 0.02327 -0.06116 8 O -0.00009 0.01047 0.00788 9 O -0.00140 0.00200 -0.00682 10 O -0.00540 0.00075 0.01617 11 O 0.00311 -0.00057 0.01213 12 O 0.01056 -0.01625 0.01096 13 O -0.00005 -0.01079 -0.34347 14 O 0.00055 0.01342 0.44788 15 O -0.46428 0.00019 -0.66363 16 O 0.46427 0.00015 -0.66360 17 O 0.00192 0.00802 0.01872 18 O -0.00260 0.09737 0.17094 19 O -0.06035 0.00363 -0.02152 20 O 0.06009 0.00378 -0.02338 21 O -0.00584 -0.02015 -0.00700 22 O -0.00503 -0.00133 0.02348 23 O 0.00621 -0.00501 0.01033 24 O -0.00791 -0.00395 0.00984 25 O -0.04599 0.00444 -0.02650 26 O -0.00261 0.00742 0.01930 27 O 0.00369 0.01492 -0.02592 28 O -0.00000 0.01710 -0.34026 29 O 0.00041 -0.01692 0.44717 30 O -0.47379 -0.00150 -0.66527 31 O 0.47379 -0.00143 -0.66516 32 O 0.00099 -0.01761 0.01398 33 O -0.00237 -0.05995 0.19530 34 O -0.01794 -0.01615 -0.06020 35 O 0.01765 -0.01601 -0.06198 36 O -0.00484 0.03059 -0.02688 37 O -0.00685 0.00387 0.02622 38 O -0.00326 -0.00784 0.02072 39 O 0.00137 -0.00834 0.01958 40 O 0.01284 -0.01842 -0.00038 41 O 0.00084 -0.00649 0.00505 42 O -0.02558 -0.01028 0.01721 43 O 0.00013 -0.00098 1.51943 44 O 0.00006 -0.00561 1.51162 45 O 0.00001 0.00368 1.51196 46 Ru 0.00001 0.00054 1.65659 47 Ru -0.00031 0.01597 -2.46852 48 Ru -0.00140 0.01099 0.19679 49 Ru 0.00065 -0.03832 -0.38208 50 Ru -0.00114 -0.00050 -0.00372 51 Ru -0.00139 -0.00216 0.00453 52 Ru -0.00398 0.00259 -0.00777 53 Ru -0.00486 0.02867 -0.00520 54 Ru 0.00006 -0.00478 1.64663 55 Ru -0.00025 0.00036 -2.43248 56 Ru -0.00181 -0.02599 0.47433 57 Ru 0.00007 0.00460 -0.40168 58 Ru -0.00101 0.00286 0.01986 59 Ru -0.00030 -0.00115 0.03594 60 Ru 0.00584 -0.00523 -0.02447 61 Ru 0.00007 0.00457 1.64610 62 Ru -0.00025 -0.01467 -2.46831 63 Ru -0.00122 0.04495 0.47412 64 Ru 0.00048 0.02622 -0.37145 65 Ru -0.00106 -0.00354 0.00296 66 Ru -0.00123 -0.00572 -0.00368 67 Ru -0.00656 -0.02742 0.01564 68 O -0.00927 0.01051 0.03269 69 O -0.00939 -0.00682 0.01466 70 O -0.00690 0.01265 -0.00710 71 Ni -0.01043 0.00390 0.00082 72 Ni -0.00702 0.00755 -0.00229 73 O -0.03092 -0.00117 0.00678 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu OO O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197035 0.004418 20.148246 ( 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 -0.003033 0.004510 23.419361 ( 0.0000, 0.0000, 0.0000) 9 O 3.193989 0.005643 22.807704 ( 0.0000, 0.0000, 0.0000) 10 O 1.245198 1.537815 21.410929 ( 0.0000, 0.0000, 0.0000) 11 O 5.146852 1.537272 21.410799 ( 0.0000, 0.0000, 0.0000) 12 O 4.460929 1.555515 24.808470 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196700 3.111699 20.184401 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.006170 3.051575 23.335174 ( 0.0000, 0.0000, 0.0000) 22 O 3.193631 3.068894 22.619861 ( 0.0000, 0.0000, 0.0000) 23 O 1.232936 4.671051 21.417185 ( 0.0000, 0.0000, 0.0000) 24 O 5.158900 4.671249 21.417792 ( 0.0000, 0.0000, 0.0000) 25 O -0.017849 3.198014 25.868838 ( 0.0000, 0.0000, 0.0000) 26 O 4.504199 4.666707 24.404233 ( 0.0000, 0.0000, 0.0000) 27 O 1.868088 4.667117 24.408749 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196829 6.224193 20.184233 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004630 6.284627 23.342267 ( 0.0000, 0.0000, 0.0000) 37 O 3.192504 6.272679 22.622791 ( 0.0000, 0.0000, 0.0000) 38 O 1.245913 7.796966 21.413741 ( 0.0000, 0.0000, 0.0000) 39 O 5.146787 7.797114 21.413573 ( 0.0000, 0.0000, 0.0000) 40 O -0.012967 6.145190 25.839204 ( 0.0000, 0.0000, 0.0000) 41 O 4.457750 7.794288 24.823586 ( 0.0000, 0.0000, 0.0000) 42 O 1.922154 7.794095 24.829486 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001378 0.004825 21.417551 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195992 1.511604 21.476812 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193022 0.011872 25.006579 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005124 1.627717 24.616600 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001724 3.093547 21.400167 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195758 4.669769 21.454134 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.010475 4.659175 24.748123 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001449 6.244135 21.405354 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196171 7.827382 21.478492 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.006583 7.717256 24.619655 ( 0.0000, 0.0000, 0.0000) 68 O 3.188109 5.302022 26.570114 ( 0.0000, 0.0000, 0.0000) 69 O 3.188164 4.024430 26.567921 ( 0.0000, 0.0000, 0.0000) 70 O 3.197222 0.028104 26.710592 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.189007 6.146381 24.617636 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.189808 3.192173 24.609737 ( 0.0000, 0.0000, 2.8000) 73 O 1.924389 1.557198 24.810672 ( 0.0000, 0.0000, 0.0000) 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 13:27:48 -3.53 +inf -520.865509 2 1 +2.6414 iter: 2 13:28:52 -3.25 -3.01 -522.488140 3 1 +3.3118 iter: 3 13:29:54 -3.16 -1.96 -520.795667 3 1 +2.8702 iter: 4 13:30:57 -3.77 -3.49 -520.833651 3 1 +2.7505 iter: 5 13:32:00 -4.07 -3.83 -520.838167 2 1 +2.7043 iter: 6 13:33:03 -4.53 -3.72 -520.838279 2 1 +2.6999 iter: 7 13:34:06 -5.15 -3.91 -520.836396 2 1 +2.7032 iter: 8 13:35:09 -5.76 -3.98 -520.837199 2 1 +2.6990 iter: 9 13:36:12 -6.21 -4.16 -520.836330 2 1 +2.7016 iter: 10 13:37:14 -6.39 -4.07 -520.836978 2 1 +2.6983 iter: 11 13:38:17 -6.33 -4.28 -520.837293 2 1 +2.6950 iter: 12 13:39:20 -6.54 -4.09 -520.836872 2 1 +2.6986 iter: 13 13:40:23 -6.75 -4.43 -520.836788 2 1 +2.6964 iter: 14 13:41:26 -7.04 -4.30 -520.836986 2 1 +2.6961 iter: 15 13:42:28 -7.20 -4.38 -520.836559 2 1 +2.6986 iter: 16 13:43:31 -7.82 -4.79 -520.836747 2 1 +2.6984 Converged after 16 iterations. Dipole moment: (-53.494793, -48.619457, -0.224806) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.698972) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002101) 1 O ( 0.000000, 0.000000, 0.025757) 2 O ( 0.000000, 0.000000, -0.010284) 3 O ( 0.000000, 0.000000, -0.010290) 4 O ( 0.000000, 0.000000, -0.018717) 5 O ( 0.000000, 0.000000, 0.001063) 6 O ( 0.000000, 0.000000, -0.000367) 7 O ( 0.000000, 0.000000, -0.000370) 8 O ( 0.000000, 0.000000, -0.017021) 9 O ( 0.000000, 0.000000, -0.011386) 10 O ( 0.000000, 0.000000, 0.000588) 11 O ( 0.000000, 0.000000, 0.000629) 12 O ( 0.000000, 0.000000, 0.006926) 13 O ( 0.000000, 0.000000, -0.003016) 14 O ( 0.000000, 0.000000, 0.023932) 15 O ( 0.000000, 0.000000, -0.010635) 16 O ( 0.000000, 0.000000, -0.010635) 17 O ( 0.000000, 0.000000, -0.006540) 18 O ( 0.000000, 0.000000, 0.001533) 19 O ( 0.000000, 0.000000, -0.000833) 20 O ( 0.000000, 0.000000, -0.000850) 21 O ( 0.000000, 0.000000, -0.009459) 22 O ( 0.000000, 0.000000, 0.002914) 23 O ( 0.000000, 0.000000, 0.000940) 24 O ( 0.000000, 0.000000, 0.000976) 25 O ( 0.000000, 0.000000, -0.108772) 26 O ( 0.000000, 0.000000, 0.028516) 27 O ( 0.000000, 0.000000, 0.027992) 28 O ( 0.000000, 0.000000, -0.002854) 29 O ( 0.000000, 0.000000, 0.023843) 30 O ( 0.000000, 0.000000, -0.010344) 31 O ( 0.000000, 0.000000, -0.010347) 32 O ( 0.000000, 0.000000, -0.006533) 33 O ( 0.000000, 0.000000, 0.000745) 34 O ( 0.000000, 0.000000, -0.000349) 35 O ( 0.000000, 0.000000, -0.000354) 36 O ( 0.000000, 0.000000, -0.003680) 37 O ( 0.000000, 0.000000, 0.002805) 38 O ( 0.000000, 0.000000, 0.000596) 39 O ( 0.000000, 0.000000, 0.000660) 40 O ( 0.000000, 0.000000, -0.115590) 41 O ( 0.000000, 0.000000, 0.007860) 42 O ( 0.000000, 0.000000, 0.007339) 43 O ( 0.000000, 0.000000, 0.141636) 44 O ( 0.000000, 0.000000, 0.138344) 45 O ( 0.000000, 0.000000, 0.138262) 46 Ru ( 0.000000, 0.000000, -0.146830) 47 Ru ( 0.000000, 0.000000, 0.574499) 48 Ru ( 0.000000, 0.000000, -0.049398) 49 Ru ( 0.000000, 0.000000, 0.017085) 50 Ru ( 0.000000, 0.000000, -0.000912) 51 Ru ( 0.000000, 0.000000, -0.113966) 52 Ru ( 0.000000, 0.000000, -0.023755) 53 Ru ( 0.000000, 0.000000, -0.107125) 54 Ru ( 0.000000, 0.000000, -0.159052) 55 Ru ( 0.000000, 0.000000, 0.555986) 56 Ru ( 0.000000, 0.000000, -0.063836) 57 Ru ( 0.000000, 0.000000, 0.001144) 58 Ru ( 0.000000, 0.000000, 0.072434) 59 Ru ( 0.000000, 0.000000, -0.087140) 60 Ru ( 0.000000, 0.000000, -0.804793) 61 Ru ( 0.000000, 0.000000, -0.162033) 62 Ru ( 0.000000, 0.000000, 0.574055) 63 Ru ( 0.000000, 0.000000, -0.063249) 64 Ru ( 0.000000, 0.000000, 0.019007) 65 Ru ( 0.000000, 0.000000, 0.067597) 66 Ru ( 0.000000, 0.000000, -0.123003) 67 Ru ( 0.000000, 0.000000, -0.085675) 68 O ( 0.000000, 0.000000, 0.325185) 69 O ( 0.000000, 0.000000, 0.324124) 70 O ( 0.000000, 0.000000, -0.016861) 71 Ni ( 0.000000, 0.000000, 0.841369) 72 Ni ( 0.000000, 0.000000, 0.803049) 73 O ( 0.000000, 0.000000, 0.006484) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +399.326332 Potential: -554.789879 External: +0.000000 XC: -388.605608 Entropy (-ST): -1.604228 Local: +24.034522 -------------------------- Free energy: -521.638861 Extrapolated: -520.836747 Dipole-layer corrected work functions: 5.647657, 6.329700 eV Spin contamination: 2.777897 electrons Fermi level: -5.98868 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15066 0.27826 -5.93475 0.12279 0 341 -6.05160 0.21744 -5.93368 0.12195 0 342 -5.99274 0.17005 -5.91902 0.11086 0 343 -5.96297 0.14536 -5.85941 0.07180 1 340 -6.13174 0.26900 -5.99417 0.17124 1 341 -6.11753 0.26130 -5.91188 0.10564 1 342 -6.05593 0.22069 -5.90532 0.10096 1 343 -5.99735 0.17389 -5.88058 0.08444 No gap Forces in eV/Ang: 0 O -0.00002 0.00055 -0.32455 1 O 0.00031 -0.00267 0.43839 2 O -0.47388 0.00179 -0.66564 3 O 0.47388 0.00174 -0.66551 4 O -0.00006 -0.00331 0.01751 5 O -0.00195 0.00137 0.28053 6 O -0.01854 0.02377 -0.05901 7 O 0.01841 0.02364 -0.06060 8 O -0.00220 0.00172 -0.01254 9 O -0.00214 0.00413 -0.00216 10 O -0.00099 0.00441 0.01780 11 O -0.00122 0.00345 0.01495 12 O 0.00296 -0.01760 0.00921 13 O -0.00005 -0.01132 -0.34344 14 O 0.00053 0.01342 0.44944 15 O -0.46423 0.00019 -0.66371 16 O 0.46422 0.00017 -0.66369 17 O 0.00207 0.00394 0.01594 18 O -0.00240 0.09807 0.17753 19 O -0.05948 0.00353 -0.02242 20 O 0.05933 0.00363 -0.02402 21 O -0.00574 -0.01029 -0.01083 22 O -0.00645 -0.00035 0.01153 23 O 0.00211 -0.00531 0.02062 24 O -0.00536 -0.00482 0.01973 25 O -0.01271 0.00577 0.00245 26 O -0.00782 0.00608 0.01103 27 O 0.00299 0.01410 -0.03845 28 O 0.00004 0.01731 -0.34047 29 O 0.00039 -0.01683 0.44832 30 O -0.47382 -0.00165 -0.66541 31 O 0.47382 -0.00158 -0.66532 32 O 0.00077 -0.01675 0.01525 33 O -0.00206 -0.06166 0.20125 34 O -0.01812 -0.01633 -0.05950 35 O 0.01791 -0.01626 -0.06109 36 O -0.00516 0.01943 -0.01515 37 O -0.00747 0.00344 0.01423 38 O -0.00340 -0.00327 0.01959 39 O 0.00173 -0.00392 0.01898 40 O 0.01171 0.00149 0.01598 41 O 0.01062 -0.00641 0.00527 42 O -0.02929 -0.00748 0.01572 43 O 0.00014 -0.00096 1.51918 44 O 0.00006 -0.00540 1.51176 45 O -0.00000 0.00346 1.51205 46 Ru 0.00002 0.00046 1.65535 47 Ru -0.00028 0.01554 -2.46705 48 Ru -0.00156 0.01180 0.20212 49 Ru 0.00050 -0.03689 -0.37734 50 Ru -0.00126 -0.00490 -0.00027 51 Ru -0.00151 0.00238 0.00668 52 Ru -0.00690 -0.00323 -0.00110 53 Ru -0.00779 0.01477 -0.00515 54 Ru 0.00009 -0.00469 1.64536 55 Ru -0.00020 0.00055 -2.43102 56 Ru -0.00178 -0.02427 0.48340 57 Ru -0.00021 0.00471 -0.39725 58 Ru -0.00171 -0.01345 0.00192 59 Ru -0.00164 -0.00060 0.02711 60 Ru 0.00782 0.00328 -0.06081 61 Ru 0.00008 0.00453 1.64490 62 Ru -0.00022 -0.01442 -2.46686 63 Ru -0.00113 0.04278 0.48069 64 Ru 0.00034 0.02444 -0.36768 65 Ru -0.00165 0.01038 -0.01517 66 Ru -0.00161 -0.01190 0.00735 67 Ru -0.00784 -0.03340 0.00722 68 O -0.00750 -0.01770 0.03527 69 O -0.01013 0.02020 0.01954 70 O -0.01112 0.01207 -0.00772 71 Ni -0.00600 0.00527 0.00007 72 Ni -0.00284 0.00221 -0.00394 73 O -0.03166 0.00335 0.01236 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu OO O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197052 0.004428 20.148781 ( 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 -0.003123 0.004864 23.420248 ( 0.0000, 0.0000, 0.0000) 9 O 3.193799 0.005392 22.807455 ( 0.0000, 0.0000, 0.0000) 10 O 1.244935 1.537788 21.411544 ( 0.0000, 0.0000, 0.0000) 11 O 5.147036 1.537194 21.411294 ( 0.0000, 0.0000, 0.0000) 12 O 4.460843 1.554214 24.809172 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196838 3.112033 20.185185 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.006625 3.051329 23.335491 ( 0.0000, 0.0000, 0.0000) 22 O 3.193390 3.068935 22.621553 ( 0.0000, 0.0000, 0.0000) 23 O 1.233237 4.670794 21.417335 ( 0.0000, 0.0000, 0.0000) 24 O 5.158628 4.671075 21.418125 ( 0.0000, 0.0000, 0.0000) 25 O -0.020790 3.198003 25.866542 ( 0.0000, 0.0000, 0.0000) 26 O 4.503788 4.667508 24.406723 ( 0.0000, 0.0000, 0.0000) 27 O 1.867371 4.668518 24.410020 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196906 6.223489 20.184782 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.005093 6.285695 23.341607 ( 0.0000, 0.0000, 0.0000) 37 O 3.192052 6.272893 22.624278 ( 0.0000, 0.0000, 0.0000) 38 O 1.245847 7.796554 21.414257 ( 0.0000, 0.0000, 0.0000) 39 O 5.146795 7.796689 21.414063 ( 0.0000, 0.0000, 0.0000) 40 O -0.012993 6.144136 25.841152 ( 0.0000, 0.0000, 0.0000) 41 O 4.457070 7.794145 24.824298 ( 0.0000, 0.0000, 0.0000) 42 O 1.920897 7.793655 24.831136 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001402 0.004570 21.417495 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195958 1.511662 21.477354 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192513 0.011754 25.007224 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005633 1.627697 24.616281 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001739 3.093630 21.400951 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195801 4.669717 21.455598 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.010990 4.660344 24.748580 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001457 6.243761 21.405617 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196134 7.827049 21.478564 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.007273 7.716823 24.620389 ( 0.0000, 0.0000, 0.0000) 68 O 3.187617 5.302160 26.573559 ( 0.0000, 0.0000, 0.0000) 69 O 3.187666 4.024417 26.570404 ( 0.0000, 0.0000, 0.0000) 70 O 3.196590 0.028562 26.711048 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.188005 6.147078 24.618781 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.189026 3.192782 24.610621 ( 0.0000, 0.0000, 2.8000) 73 O 1.923086 1.556841 24.811226 ( 0.0000, 0.0000, 0.0000) 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 13:45:47 -3.73 +inf -520.845426 2 1 +2.7608 iter: 2 13:46:50 -3.28 -2.99 -522.382691 3 1 +2.1388 iter: 3 13:47:53 -3.22 -2.02 -520.802421 3 1 +2.4530 iter: 4 13:48:56 -3.98 -3.33 -520.830223 2 1 +2.6062 iter: 5 13:49:59 -4.23 -3.69 -520.833176 3 1 +2.6707 iter: 6 13:51:01 -4.60 -3.85 -520.836199 2 1 +2.6938 iter: 7 13:52:04 -5.11 -3.88 -520.837037 2 1 +2.6959 iter: 8 13:53:07 -5.64 -4.13 -520.837078 2 1 +2.6964 iter: 9 13:54:09 -6.11 -4.24 -520.836748 2 1 +2.7004 iter: 10 13:55:12 -6.43 -4.21 -520.837738 2 1 +2.6954 iter: 11 13:56:15 -6.69 -4.11 -520.836966 2 1 +2.6974 iter: 12 13:57:18 -6.71 -4.45 -520.837198 2 1 +2.6993 iter: 13 13:58:20 -6.89 -4.48 -520.837122 2 1 +2.6983 iter: 14 13:59:23 -7.14 -4.52 -520.837153 2 1 +2.6985 iter: 15 14:00:26 -7.31 -4.69 -520.836898 2 1 +2.7004 iter: 16 14:01:28 -7.75 -4.63 -520.837157 2 1 +2.6996 Converged after 16 iterations. Dipole moment: (-53.190954, -48.642350, -0.224519) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.698729) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002112) 1 O ( 0.000000, 0.000000, 0.025846) 2 O ( 0.000000, 0.000000, -0.010306) 3 O ( 0.000000, 0.000000, -0.010312) 4 O ( 0.000000, 0.000000, -0.018785) 5 O ( 0.000000, 0.000000, 0.001055) 6 O ( 0.000000, 0.000000, -0.000373) 7 O ( 0.000000, 0.000000, -0.000375) 8 O ( 0.000000, 0.000000, -0.017100) 9 O ( 0.000000, 0.000000, -0.011486) 10 O ( 0.000000, 0.000000, 0.000583) 11 O ( 0.000000, 0.000000, 0.000630) 12 O ( 0.000000, 0.000000, 0.006937) 13 O ( 0.000000, 0.000000, -0.003025) 14 O ( 0.000000, 0.000000, 0.023987) 15 O ( 0.000000, 0.000000, -0.010658) 16 O ( 0.000000, 0.000000, -0.010659) 17 O ( 0.000000, 0.000000, -0.006613) 18 O ( 0.000000, 0.000000, 0.001449) 19 O ( 0.000000, 0.000000, -0.000832) 20 O ( 0.000000, 0.000000, -0.000849) 21 O ( 0.000000, 0.000000, -0.008992) 22 O ( 0.000000, 0.000000, 0.002940) 23 O ( 0.000000, 0.000000, 0.000944) 24 O ( 0.000000, 0.000000, 0.000992) 25 O ( 0.000000, 0.000000, -0.109741) 26 O ( 0.000000, 0.000000, 0.028825) 27 O ( 0.000000, 0.000000, 0.028192) 28 O ( 0.000000, 0.000000, -0.002892) 29 O ( 0.000000, 0.000000, 0.023908) 30 O ( 0.000000, 0.000000, -0.010362) 31 O ( 0.000000, 0.000000, -0.010366) 32 O ( 0.000000, 0.000000, -0.006614) 33 O ( 0.000000, 0.000000, 0.000753) 34 O ( 0.000000, 0.000000, -0.000356) 35 O ( 0.000000, 0.000000, -0.000361) 36 O ( 0.000000, 0.000000, -0.003886) 37 O ( 0.000000, 0.000000, 0.002867) 38 O ( 0.000000, 0.000000, 0.000585) 39 O ( 0.000000, 0.000000, 0.000664) 40 O ( 0.000000, 0.000000, -0.115897) 41 O ( 0.000000, 0.000000, 0.007801) 42 O ( 0.000000, 0.000000, 0.007293) 43 O ( 0.000000, 0.000000, 0.141300) 44 O ( 0.000000, 0.000000, 0.138003) 45 O ( 0.000000, 0.000000, 0.137938) 46 Ru ( 0.000000, 0.000000, -0.146832) 47 Ru ( 0.000000, 0.000000, 0.573214) 48 Ru ( 0.000000, 0.000000, -0.049444) 49 Ru ( 0.000000, 0.000000, 0.017306) 50 Ru ( 0.000000, 0.000000, -0.000760) 51 Ru ( 0.000000, 0.000000, -0.115227) 52 Ru ( 0.000000, 0.000000, -0.023533) 53 Ru ( 0.000000, 0.000000, -0.104645) 54 Ru ( 0.000000, 0.000000, -0.159200) 55 Ru ( 0.000000, 0.000000, 0.554682) 56 Ru ( 0.000000, 0.000000, -0.063917) 57 Ru ( 0.000000, 0.000000, 0.001225) 58 Ru ( 0.000000, 0.000000, 0.072333) 59 Ru ( 0.000000, 0.000000, -0.087558) 60 Ru ( 0.000000, 0.000000, -0.807726) 61 Ru ( 0.000000, 0.000000, -0.161947) 62 Ru ( 0.000000, 0.000000, 0.572871) 63 Ru ( 0.000000, 0.000000, -0.063330) 64 Ru ( 0.000000, 0.000000, 0.018944) 65 Ru ( 0.000000, 0.000000, 0.068285) 66 Ru ( 0.000000, 0.000000, -0.123868) 67 Ru ( 0.000000, 0.000000, -0.085972) 68 O ( 0.000000, 0.000000, 0.325082) 69 O ( 0.000000, 0.000000, 0.323920) 70 O ( 0.000000, 0.000000, -0.016445) 71 Ni ( 0.000000, 0.000000, 0.842307) 72 Ni ( 0.000000, 0.000000, 0.806690) 73 O ( 0.000000, 0.000000, 0.006508) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +399.338958 Potential: -554.811346 External: +0.000000 XC: -388.603294 Entropy (-ST): -1.604337 Local: +24.040694 -------------------------- Free energy: -521.639325 Extrapolated: -520.837157 Dipole-layer corrected work functions: 5.647620, 6.328792 eV Spin contamination: 2.782381 electrons Fermi level: -5.98821 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15003 0.27819 -5.93415 0.12268 0 341 -6.05118 0.21748 -5.93321 0.12196 0 342 -5.99229 0.17007 -5.91830 0.11067 0 343 -5.96356 0.14624 -5.85928 0.07199 1 340 -6.13134 0.26904 -5.99373 0.17127 1 341 -6.11697 0.26125 -5.91075 0.10517 1 342 -6.05570 0.22087 -5.90497 0.10105 1 343 -5.99688 0.17389 -5.88008 0.08442 No gap Forces in eV/Ang: 0 O 0.00003 0.00073 -0.32487 1 O 0.00031 -0.00273 0.43828 2 O -0.47318 0.00174 -0.66569 3 O 0.47317 0.00166 -0.66557 4 O -0.00023 -0.00464 0.01408 5 O -0.00188 0.00145 0.28293 6 O -0.01928 0.02365 -0.05735 7 O 0.01922 0.02368 -0.05866 8 O -0.00435 -0.00849 -0.02156 9 O -0.00313 0.00376 0.00412 10 O 0.00321 0.00466 0.01502 11 O -0.00536 0.00427 0.01391 12 O -0.00992 -0.01730 0.00548 13 O -0.00006 -0.01185 -0.34391 14 O 0.00047 0.01316 0.45014 15 O -0.46341 0.00016 -0.66380 16 O 0.46339 0.00015 -0.66380 17 O 0.00173 -0.00141 0.00916 18 O -0.00222 0.09836 0.18256 19 O -0.05905 0.00335 -0.02244 20 O 0.05902 0.00337 -0.02377 21 O -0.00591 0.00435 -0.00964 22 O -0.00641 -0.00084 0.00276 23 O -0.00413 -0.00351 0.02698 24 O -0.00084 -0.00375 0.02599 25 O 0.01937 0.00651 0.02555 26 O -0.01207 0.00588 0.00542 27 O 0.00676 0.01301 -0.03715 28 O 0.00007 0.01742 -0.34110 29 O 0.00036 -0.01654 0.44882 30 O -0.47310 -0.00157 -0.66551 31 O 0.47308 -0.00152 -0.66542 32 O 0.00049 -0.01217 0.01301 33 O -0.00182 -0.06321 0.20331 34 O -0.01897 -0.01635 -0.05729 35 O 0.01882 -0.01632 -0.05871 36 O -0.00657 -0.00086 0.00073 37 O -0.00671 0.00263 0.00389 38 O -0.00151 0.00228 0.01342 39 O -0.00017 0.00149 0.01342 40 O 0.00847 0.01281 0.02073 41 O 0.00825 -0.00704 0.00506 42 O -0.01739 -0.00503 0.00999 43 O 0.00015 -0.00090 1.51921 44 O 0.00005 -0.00537 1.51186 45 O -0.00001 0.00342 1.51209 46 Ru 0.00003 0.00047 1.65517 47 Ru -0.00025 0.01510 -2.46701 48 Ru -0.00166 0.01234 0.20776 49 Ru 0.00039 -0.03530 -0.37568 50 Ru -0.00108 -0.00685 0.00466 51 Ru -0.00139 0.00704 0.00710 52 Ru -0.01051 -0.00769 -0.00968 53 Ru -0.01177 -0.00107 -0.00230 54 Ru 0.00010 -0.00486 1.64523 55 Ru -0.00014 0.00058 -2.43107 56 Ru -0.00162 -0.02271 0.49073 57 Ru -0.00042 0.00405 -0.39561 58 Ru -0.00220 -0.01971 -0.01701 59 Ru -0.00279 -0.00154 0.01354 60 Ru 0.00341 0.00761 -0.07010 61 Ru 0.00008 0.00464 1.64477 62 Ru -0.00021 -0.01400 -2.46688 63 Ru -0.00100 0.04067 0.48607 64 Ru 0.00026 0.02342 -0.36752 65 Ru -0.00219 0.01492 -0.02712 66 Ru -0.00167 -0.01537 0.01494 67 Ru -0.00828 -0.02531 -0.00014 68 O -0.00458 -0.02460 0.02256 69 O -0.00913 0.02533 0.01681 70 O -0.01558 0.01042 0.00252 71 Ni -0.00223 0.00616 0.00747 72 Ni -0.00035 -0.00126 0.00286 73 O -0.02280 0.00687 0.01784 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu OO O O Ni Ru O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197056 0.004249 20.149579 ( 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 -0.003226 0.005060 23.420653 ( 0.0000, 0.0000, 0.0000) 9 O 3.193662 0.005425 22.807290 ( 0.0000, 0.0000, 0.0000) 10 O 1.244779 1.537835 21.412344 ( 0.0000, 0.0000, 0.0000) 11 O 5.147051 1.537190 21.411922 ( 0.0000, 0.0000, 0.0000) 12 O 4.460879 1.553216 24.809685 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.196948 3.112328 20.185997 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.006997 3.050980 23.335222 ( 0.0000, 0.0000, 0.0000) 22 O 3.193091 3.068832 22.622887 ( 0.0000, 0.0000, 0.0000) 23 O 1.233341 4.670599 21.418174 ( 0.0000, 0.0000, 0.0000) 24 O 5.158364 4.670908 21.418948 ( 0.0000, 0.0000, 0.0000) 25 O -0.022043 3.198523 25.866037 ( 0.0000, 0.0000, 0.0000) 26 O 4.503529 4.667932 24.407647 ( 0.0000, 0.0000, 0.0000) 27 O 1.867394 4.669454 24.409005 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196955 6.222579 20.185531 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.005465 6.286539 23.340923 ( 0.0000, 0.0000, 0.0000) 37 O 3.191644 6.273132 22.625608 ( 0.0000, 0.0000, 0.0000) 38 O 1.245759 7.796326 21.415150 ( 0.0000, 0.0000, 0.0000) 39 O 5.146779 7.796432 21.414910 ( 0.0000, 0.0000, 0.0000) 40 O -0.012494 6.143268 25.841735 ( 0.0000, 0.0000, 0.0000) 41 O 4.456932 7.793828 24.824634 ( 0.0000, 0.0000, 0.0000) 42 O 1.919887 7.793208 24.832043 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001458 0.004396 21.417655 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195885 1.511785 21.477806 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192081 0.011511 25.006791 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006118 1.628173 24.615981 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001822 3.093461 21.401150 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195739 4.669598 21.457158 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.010990 4.660541 24.747156 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001536 6.243755 21.405388 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196059 7.826495 21.478854 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.007736 7.715783 24.620885 ( 0.0000, 0.0000, 0.0000) 68 O 3.187173 5.302220 26.575262 ( 0.0000, 0.0000, 0.0000) 69 O 3.187143 4.024496 26.571379 ( 0.0000, 0.0000, 0.0000) 70 O 3.195977 0.029258 26.710736 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.187464 6.147434 24.619322 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.188652 3.193185 24.610921 ( 0.0000, 0.0000, 2.8000) 73 O 1.921599 1.556917 24.811867 ( 0.0000, 0.0000, 0.0000) 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 14:03:44 -3.95 +inf -520.850035 2 1 +2.7758 iter: 2 14:04:47 -3.14 -2.92 -523.147429 3 1 +2.1379 iter: 3 14:05:50 -3.07 -1.93 -520.791744 3 1 +2.4224 iter: 4 14:06:53 -3.84 -3.21 -520.829194 2 1 +2.5892 iter: 5 14:07:56 -4.09 -3.55 -520.833677 3 1 +2.6596 iter: 6 14:08:58 -4.46 -3.84 -520.836424 2 1 +2.6894 iter: 7 14:10:01 -4.92 -4.05 -520.837022 2 1 +2.6963 iter: 8 14:11:04 -5.42 -4.24 -520.837051 2 1 +2.6999 iter: 9 14:12:07 -5.93 -4.30 -520.837465 2 1 +2.7016 iter: 10 14:13:09 -6.33 -4.38 -520.837410 2 1 +2.7015 iter: 11 14:14:12 -6.71 -4.52 -520.836945 2 1 +2.7042 iter: 12 14:15:15 -6.95 -4.44 -520.837541 2 1 +2.7028 iter: 13 14:16:17 -7.26 -4.61 -520.837514 2 1 +2.7001 iter: 14 14:17:20 -7.22 -4.38 -520.837177 2 1 +2.7025 iter: 15 14:18:23 -7.71 -4.71 -520.837322 2 1 +2.7026 Converged after 15 iterations. Dipole moment: (-53.050375, -48.674865, -0.224923) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.701501) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002081) 1 O ( 0.000000, 0.000000, 0.025857) 2 O ( 0.000000, 0.000000, -0.010284) 3 O ( 0.000000, 0.000000, -0.010291) 4 O ( 0.000000, 0.000000, -0.018806) 5 O ( 0.000000, 0.000000, 0.001025) 6 O ( 0.000000, 0.000000, -0.000377) 7 O ( 0.000000, 0.000000, -0.000379) 8 O ( 0.000000, 0.000000, -0.017101) 9 O ( 0.000000, 0.000000, -0.011528) 10 O ( 0.000000, 0.000000, 0.000571) 11 O ( 0.000000, 0.000000, 0.000622) 12 O ( 0.000000, 0.000000, 0.007003) 13 O ( 0.000000, 0.000000, -0.003004) 14 O ( 0.000000, 0.000000, 0.023978) 15 O ( 0.000000, 0.000000, -0.010637) 16 O ( 0.000000, 0.000000, -0.010638) 17 O ( 0.000000, 0.000000, -0.006672) 18 O ( 0.000000, 0.000000, 0.001388) 19 O ( 0.000000, 0.000000, -0.000830) 20 O ( 0.000000, 0.000000, -0.000847) 21 O ( 0.000000, 0.000000, -0.008660) 22 O ( 0.000000, 0.000000, 0.002975) 23 O ( 0.000000, 0.000000, 0.000917) 24 O ( 0.000000, 0.000000, 0.000977) 25 O ( 0.000000, 0.000000, -0.109921) 26 O ( 0.000000, 0.000000, 0.029208) 27 O ( 0.000000, 0.000000, 0.028412) 28 O ( 0.000000, 0.000000, -0.002880) 29 O ( 0.000000, 0.000000, 0.023907) 30 O ( 0.000000, 0.000000, -0.010338) 31 O ( 0.000000, 0.000000, -0.010342) 32 O ( 0.000000, 0.000000, -0.006690) 33 O ( 0.000000, 0.000000, 0.000747) 34 O ( 0.000000, 0.000000, -0.000362) 35 O ( 0.000000, 0.000000, -0.000367) 36 O ( 0.000000, 0.000000, -0.003919) 37 O ( 0.000000, 0.000000, 0.002941) 38 O ( 0.000000, 0.000000, 0.000571) 39 O ( 0.000000, 0.000000, 0.000659) 40 O ( 0.000000, 0.000000, -0.115634) 41 O ( 0.000000, 0.000000, 0.007826) 42 O ( 0.000000, 0.000000, 0.007330) 43 O ( 0.000000, 0.000000, 0.141184) 44 O ( 0.000000, 0.000000, 0.137891) 45 O ( 0.000000, 0.000000, 0.137839) 46 Ru ( 0.000000, 0.000000, -0.146593) 47 Ru ( 0.000000, 0.000000, 0.572765) 48 Ru ( 0.000000, 0.000000, -0.049582) 49 Ru ( 0.000000, 0.000000, 0.017465) 50 Ru ( 0.000000, 0.000000, -0.000733) 51 Ru ( 0.000000, 0.000000, -0.116109) 52 Ru ( 0.000000, 0.000000, -0.023817) 53 Ru ( 0.000000, 0.000000, -0.102758) 54 Ru ( 0.000000, 0.000000, -0.159121) 55 Ru ( 0.000000, 0.000000, 0.554213) 56 Ru ( 0.000000, 0.000000, -0.063960) 57 Ru ( 0.000000, 0.000000, 0.001262) 58 Ru ( 0.000000, 0.000000, 0.072032) 59 Ru ( 0.000000, 0.000000, -0.087945) 60 Ru ( 0.000000, 0.000000, -0.807980) 61 Ru ( 0.000000, 0.000000, -0.161692) 62 Ru ( 0.000000, 0.000000, 0.572502) 63 Ru ( 0.000000, 0.000000, -0.063357) 64 Ru ( 0.000000, 0.000000, 0.018848) 65 Ru ( 0.000000, 0.000000, 0.068552) 66 Ru ( 0.000000, 0.000000, -0.124379) 67 Ru ( 0.000000, 0.000000, -0.085915) 68 O ( 0.000000, 0.000000, 0.325100) 69 O ( 0.000000, 0.000000, 0.323920) 70 O ( 0.000000, 0.000000, -0.016495) 71 Ni ( 0.000000, 0.000000, 0.842592) 72 Ni ( 0.000000, 0.000000, 0.809480) 73 O ( 0.000000, 0.000000, 0.006584) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +399.353540 Potential: -554.829647 External: +0.000000 XC: -388.604943 Entropy (-ST): -1.604849 Local: +24.046152 -------------------------- Free energy: -521.639747 Extrapolated: -520.837322 Dipole-layer corrected work functions: 5.647839, 6.330236 eV Spin contamination: 2.781737 electrons Fermi level: -5.98904 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15079 0.27815 -5.93476 0.12251 0 341 -6.05200 0.21747 -5.93390 0.12185 0 342 -5.99305 0.17001 -5.91899 0.11057 0 343 -5.96505 0.14678 -5.86022 0.07205 1 340 -6.13213 0.26901 -5.99448 0.17120 1 341 -6.11768 0.26118 -5.91095 0.10471 1 342 -6.05644 0.22080 -5.90582 0.10106 1 343 -5.99757 0.17377 -5.88094 0.08444 No gap Forces in eV/Ang: 0 O 0.00006 0.00077 -0.32532 1 O 0.00031 -0.00274 0.43855 2 O -0.47348 0.00172 -0.66588 3 O 0.47346 0.00163 -0.66577 4 O -0.00022 -0.00516 0.01008 5 O -0.00193 0.00091 0.28761 6 O -0.02024 0.02340 -0.05603 7 O 0.02021 0.02353 -0.05715 8 O -0.00598 -0.01488 -0.01844 9 O -0.00423 0.00155 0.00904 10 O 0.00491 0.00170 0.00855 11 O -0.00656 0.00186 0.00935 12 O -0.01625 -0.01537 0.00094 13 O -0.00006 -0.01206 -0.34430 14 O 0.00040 0.01284 0.45119 15 O -0.46365 0.00017 -0.66406 16 O 0.46362 0.00018 -0.66406 17 O 0.00099 -0.00476 0.00116 18 O -0.00208 0.09877 0.18402 19 O -0.05874 0.00314 -0.02265 20 O 0.05877 0.00308 -0.02376 21 O -0.00689 0.01081 -0.00229 22 O -0.00518 -0.00094 -0.00254 23 O -0.00780 -0.00040 0.02349 24 O 0.00203 -0.00135 0.02297 25 O 0.03152 0.01104 0.01688 26 O -0.01119 0.00333 0.00539 27 O 0.00461 0.00790 -0.02561 28 O 0.00007 0.01727 -0.34156 29 O 0.00033 -0.01616 0.44990 30 O -0.47339 -0.00155 -0.66569 31 O 0.47337 -0.00152 -0.66561 32 O 0.00020 -0.00676 0.00800 33 O -0.00176 -0.06446 0.20302 34 O -0.01996 -0.01660 -0.05549 35 O 0.01983 -0.01659 -0.05684 36 O -0.00771 -0.01576 0.01058 37 O -0.00543 0.00138 -0.00327 38 O 0.00097 0.00567 0.00375 39 O -0.00277 0.00507 0.00412 40 O 0.00456 0.01150 0.01319 41 O 0.00075 -0.00486 0.00622 42 O -0.00470 -0.00256 0.00562 43 O 0.00015 -0.00087 1.51855 44 O 0.00005 -0.00528 1.51144 45 O -0.00001 0.00343 1.51165 46 Ru 0.00002 0.00048 1.65511 47 Ru -0.00024 0.01464 -2.46733 48 Ru -0.00165 0.01226 0.21511 49 Ru 0.00036 -0.03477 -0.37529 50 Ru -0.00077 -0.00428 0.00811 51 Ru -0.00099 0.00576 0.00630 52 Ru -0.01261 -0.00857 -0.00320 53 Ru -0.01469 -0.01361 0.00172 54 Ru 0.00011 -0.00501 1.64530 55 Ru -0.00010 0.00052 -2.43151 56 Ru -0.00135 -0.02062 0.49706 57 Ru -0.00048 0.00326 -0.39540 58 Ru -0.00226 -0.01711 -0.02465 59 Ru -0.00370 -0.00271 -0.00317 60 Ru -0.00254 0.00599 -0.03802 61 Ru 0.00008 0.00473 1.64481 62 Ru -0.00021 -0.01349 -2.46731 63 Ru -0.00082 0.03783 0.49212 64 Ru 0.00028 0.02398 -0.36819 65 Ru -0.00222 0.01182 -0.02527 66 Ru -0.00148 -0.01033 0.01734 67 Ru -0.00590 -0.00583 -0.00515 68 O -0.00372 -0.02453 0.01534 69 O -0.00741 0.02354 0.01510 70 O -0.01905 0.00636 0.00048 71 Ni -0.00016 0.00743 0.01412 72 Ni 0.00029 -0.00397 0.00903 73 O -0.01544 0.00746 0.02137 Writing to Ni-BD5-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.208 4.207 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 236.416 236.416 0.9% | Hamiltonian: 10.023 0.006 0.0% | Atomic: 0.008 0.008 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.009 0.009 0.0% | Communicate: 4.735 4.735 0.0% | Hartree integrate/restrict: 0.111 0.111 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.499 0.881 0.0% | Communicate bwd 0: 0.296 0.296 0.0% | Communicate bwd 1: 0.327 0.327 0.0% | Communicate fwd 0: 0.271 0.271 0.0% | Communicate fwd 1: 0.344 0.344 0.0% | fft: 0.185 0.185 0.0% | fft2: 0.196 0.196 0.0% | XC 3D grid: 2.645 2.645 0.0% | vbar: 0.009 0.009 0.0% | LCAO initialization: 49.753 4.165 0.0% | LCAO eigensolver: 22.467 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.744 6.744 0.0% | Orbital Layouts: 15.626 15.626 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.078 0.078 0.0% | LCAO to grid: 19.694 19.694 0.1% | Set positions (LCAO WFS): 3.427 2.735 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: 0.346 0.346 0.0% | mktci: 0.341 0.341 0.0% | Redistribute: 0.021 0.021 0.0% | SCF-cycle: 24434.148 527.041 2.1% || Davidson: 23513.131 4092.095 16.1% |-----| Apply hamiltonian: 604.368 604.368 2.4% || Subspace diag: 3386.226 0.238 0.0% | calc_h_matrix: 1353.572 908.470 3.6% || Apply hamiltonian: 445.102 445.102 1.7% || diagonalize: 243.378 243.378 1.0% | rotate_psi: 1789.039 1789.039 7.0% |--| calc. matrices: 9749.730 6992.265 27.5% |----------| Apply hamiltonian: 2757.465 2757.465 10.8% |---| diagonalize: 2107.855 2107.855 8.3% |--| rotate_psi: 3572.858 3572.858 14.0% |-----| Density: 51.738 0.012 0.0% | Atomic density matrices: 7.767 7.767 0.0% | Mix: 2.838 2.838 0.0% | Multipole moments: 0.448 0.448 0.0% | Pseudo density: 40.672 40.662 0.2% | Symmetrize density: 0.010 0.010 0.0% | Hamiltonian: 250.151 0.152 0.0% | Atomic: 0.249 0.246 0.0% | XC Correction: 0.003 0.003 0.0% | Calculate atomic Hamiltonians: 0.232 0.232 0.0% | Communicate: 117.414 117.414 0.5% | Hartree integrate/restrict: 2.725 2.725 0.0% | Poisson: 62.629 22.154 0.1% | Communicate bwd 0: 7.425 7.425 0.0% | Communicate bwd 1: 8.458 8.458 0.0% | Communicate fwd 0: 6.816 6.816 0.0% | Communicate fwd 1: 8.525 8.525 0.0% | fft: 4.379 4.379 0.0% | fft2: 4.871 4.871 0.0% | XC 3D grid: 66.526 66.526 0.3% | vbar: 0.222 0.222 0.0% | Orthonormalize: 92.088 0.021 0.0% | calc_s_matrix: 16.249 16.249 0.1% | inverse-cholesky: 41.456 41.456 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 34.360 34.360 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 719.679 719.679 2.8% || ------------------------------------------------------------------- Total: 25454.251 100.0% Memory usage: 504.54 MiB Date: Fri Jun 10 14:18:41 2022