___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node424.cluster Date: Sat Jun 11 01:06:12 2022 Arch: x86_64 Pid: 7232 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 H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Reference energy: -2812553.509502 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.59 MiB Calculator: 232.09 MiB Density: 6.61 MiB Arrays: 2.10 MiB Localized functions: 3.92 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 223.66 MiB Arrays psit_nG: 146.60 MiB Eigensolver: 76.00 MiB Projections: 0.51 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1332 Number of bands in calculation: 417 Bands to converge: occupied states only Number of valence electrons: 679 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 417 bands from LCAO basis set ORu H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.196097 -0.001371 20.154954 ( 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 0.017693 -0.003296 23.384519 ( 0.0000, 0.0000, 0.0000) 9 O 3.203270 -0.001339 22.760286 ( 0.0000, 0.0000, 0.0000) 10 O 1.237918 1.542042 21.420471 ( 0.0000, 0.0000, 0.0000) 11 O 5.153348 1.540478 21.421041 ( 0.0000, 0.0000, 0.0000) 12 O 0.036719 -0.001100 25.763020 ( 0.0000, 0.0000, 0.0000) 13 O 4.445322 1.570648 24.706876 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.195312 3.098347 20.160530 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000960 3.082862 23.366730 ( 0.0000, 0.0000, 0.0000) 23 O 3.187643 3.103600 22.581339 ( 0.0000, 0.0000, 0.0000) 24 O 1.236555 4.661493 21.407655 ( 0.0000, 0.0000, 0.0000) 25 O 5.145335 4.661159 21.413595 ( 0.0000, 0.0000, 0.0000) 26 O 0.005500 3.055110 25.881646 ( 0.0000, 0.0000, 0.0000) 27 O 4.363355 4.659375 24.804776 ( 0.0000, 0.0000, 0.0000) 28 O 1.936003 4.663586 24.888950 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195403 6.224343 20.160394 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000953 6.243208 23.366585 ( 0.0000, 0.0000, 0.0000) 38 O 3.187988 6.219771 22.583010 ( 0.0000, 0.0000, 0.0000) 39 O 1.238132 7.781727 21.419268 ( 0.0000, 0.0000, 0.0000) 40 O 5.153138 7.783351 21.420165 ( 0.0000, 0.0000, 0.0000) 41 O 0.005147 6.264918 25.880591 ( 0.0000, 0.0000, 0.0000) 42 O 4.443788 7.753981 24.716006 ( 0.0000, 0.0000, 0.0000) 43 O 2.016100 7.741399 24.714475 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000921 -0.001351 21.437862 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194829 1.516962 21.456676 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216710 -0.000622 24.935666 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.020881 1.620246 24.730819 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.005429 3.107483 21.444960 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190952 4.661626 21.414610 ( 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 -0.005497 6.216445 21.445131 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194789 7.805129 21.456847 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.021619 7.704246 24.732962 ( 0.0000, 0.0000, 0.0000) 68 O 3.194564 0.013504 26.629016 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.251914 6.209762 24.548796 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.250284 3.113382 24.543687 ( 0.0000, 0.0000, 2.8000) 71 O 2.013500 1.584658 24.706970 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.118313 4.661882 24.656747 ( 0.0000, 0.0000, 2.8000) 73 H 1.894307 4.657934 25.867795 ( 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 01:08:18 +0.45 +inf -658.067120 3 1 +0.1193 iter: 2 01:09:22 -0.03 -1.10 -826.603109 35 1 -0.0598 iter: 3 01:10:26 -0.12 -1.00 -748.995818 3 1 +3.8549 iter: 4 01:11:30 -0.90 -0.93 -567.364960 36 1 +1.7829 iter: 5 01:12:34 -0.50 -1.23 -624.528578 36 1 +1.2242 iter: 6 01:13:38 -0.96 -1.22 -532.645150 3 1 +7.7650 iter: 7 01:14:42 -0.81 -1.42 -564.997538 3 1 +0.0318 iter: 8 01:15:46 -1.51 -1.28 -527.916740 3 1 +2.3366 iter: 9 01:16:50 -1.52 -1.45 -520.839698 3 1 +3.0704 iter: 10 01:17:54 -1.86 -1.52 -523.791436 3 1 +3.2886 iter: 11 01:18:58 -2.17 -1.50 -521.763448 3 1 +2.6089 iter: 12 01:20:02 -1.82 -1.55 -523.033412 3 1 +2.5888 iter: 13 01:21:06 -1.74 -1.63 -545.516177 3 1 +1.6947 iter: 14 01:22:10 -1.95 -1.36 -522.430854 3 1 +3.3852 iter: 15 01:23:14 -1.81 -1.62 -521.436721 3 1 +3.2541 iter: 16 01:24:18 -1.97 -1.60 -521.085410 37 1 +2.9354 iter: 17 01:25:22 -2.01 -1.66 -520.723985 36 1 +3.4574 iter: 18 01:26:26 -2.09 -1.66 -519.805999 35 1 +2.5612 iter: 19 01:27:30 -2.07 -1.88 -521.767323 4 1 +2.4727 iter: 20 01:28:34 -2.24 -1.90 -520.406491 2 1 +2.6338 iter: 21 01:29:39 -2.74 -1.91 -518.741799 3 1 +2.6754 iter: 22 01:30:43 -2.92 -2.28 -518.676199 3 1 +2.3021 iter: 23 01:31:47 -3.62 -2.34 -518.627034 3 1 +2.3307 iter: 24 01:32:51 -3.71 -2.41 -518.652999 3 1 +2.2517 iter: 25 01:33:55 -3.41 -2.41 -518.812018 3 1 +2.1449 iter: 26 01:34:59 -3.29 -2.36 -518.717713 3 1 +2.1635 iter: 27 01:36:03 -2.99 -2.47 -519.483902 3 1 +2.8072 iter: 28 01:37:07 -3.11 -2.07 -518.505311 3 1 +2.5162 iter: 29 01:38:11 -3.50 -2.78 -518.527064 3 1 +2.3983 iter: 30 01:39:15 -3.91 -2.87 -518.500065 3 1 +2.4457 iter: 31 01:40:19 -4.26 -3.08 -518.499487 2 1 +2.5176 iter: 32 01:41:23 -4.83 -3.02 -518.501506 2 1 +2.5454 iter: 33 01:42:27 -4.66 -2.99 -518.511137 3 1 +2.4580 iter: 34 01:43:31 -4.69 -3.08 -518.505003 2 1 +2.4986 iter: 35 01:44:35 -5.08 -3.16 -518.503199 3 1 +2.5146 iter: 36 01:45:39 -4.91 -3.18 -518.511505 2 1 +2.5072 iter: 37 01:46:43 -4.62 -3.19 -518.543423 2 1 +2.4674 iter: 38 01:47:47 -4.54 -2.99 -518.516224 2 1 +2.6472 iter: 39 01:48:51 -4.91 -3.18 -518.520143 3 1 +2.6260 iter: 40 01:49:55 -5.35 -3.86 -518.523241 2 1 +2.6221 iter: 41 01:50:59 -5.70 -3.71 -518.522810 2 1 +2.6295 iter: 42 01:52:03 -5.96 -3.73 -518.523858 2 1 +2.6435 iter: 43 01:53:07 -6.13 -3.82 -518.523592 2 1 +2.6602 iter: 44 01:54:11 -6.29 -3.93 -518.523881 2 1 +2.6725 iter: 45 01:55:15 -6.13 -3.96 -518.522169 2 1 +2.7145 iter: 46 01:56:19 -6.08 -3.68 -518.524693 2 1 +2.6968 iter: 47 01:57:23 -6.11 -3.96 -518.527227 2 1 +2.7085 iter: 48 01:58:27 -5.99 -3.84 -518.527832 2 1 +2.7487 iter: 49 01:59:31 -5.63 -4.13 -518.529615 2 1 +2.8190 iter: 50 02:00:35 -5.48 -3.97 -518.533219 2 1 +2.8525 iter: 51 02:01:39 -5.62 -4.33 -518.533934 2 1 +2.8772 iter: 52 02:02:43 -5.84 -4.28 -518.534301 2 1 +2.8868 iter: 53 02:03:47 -6.13 -4.25 -518.534808 2 1 +2.8935 iter: 54 02:04:51 -6.49 -4.22 -518.535013 2 1 +2.8988 iter: 55 02:05:55 -6.72 -4.26 -518.535093 2 1 +2.9076 iter: 56 02:07:00 -6.70 -4.24 -518.536796 2 1 +2.9097 iter: 57 02:08:03 -6.73 -4.14 -518.535335 2 1 +2.9163 iter: 58 02:09:07 -6.75 -4.21 -518.535678 2 1 +2.9280 iter: 59 02:10:11 -6.66 -4.15 -518.537475 2 1 +2.9389 iter: 60 02:11:15 -6.68 -4.26 -518.537972 2 1 +2.9483 iter: 61 02:12:19 -6.70 -4.28 -518.538791 2 1 +2.9634 iter: 62 02:13:23 -6.27 -4.29 -518.541783 2 1 +2.9973 iter: 63 02:14:27 -5.91 -4.24 -518.544525 2 1 +3.0387 iter: 64 02:15:31 -5.67 -4.25 -518.547745 2 1 +3.0959 iter: 65 02:16:35 -5.30 -4.29 -518.555039 2 1 +3.1914 iter: 66 02:17:39 -5.05 -4.32 -518.562076 2 1 +3.2729 iter: 67 02:18:43 -5.21 -4.21 -518.559094 2 1 +3.2544 iter: 68 02:19:47 -5.79 -4.04 -518.559951 2 1 +3.2696 iter: 69 02:20:51 -5.46 -4.06 -518.568486 2 1 +3.3457 iter: 70 02:21:55 -5.51 -4.04 -518.568626 2 1 +3.3599 iter: 71 02:23:00 -5.73 -4.01 -518.568874 2 1 +3.3698 iter: 72 02:24:03 -6.12 -4.03 -518.568750 2 1 +3.3791 iter: 73 02:25:11 -6.32 -4.00 -518.570556 2 1 +3.4003 iter: 74 02:26:15 -5.48 -4.00 -518.578541 2 1 +3.4875 iter: 75 02:27:19 -4.56 -3.95 -518.597032 3 1 +3.6968 iter: 76 02:28:23 -4.60 -3.98 -518.591118 2 1 +3.6301 iter: 77 02:29:27 -5.35 -3.78 -518.589545 2 1 +3.6244 iter: 78 02:30:31 -5.92 -3.74 -518.592122 2 1 +3.6469 iter: 79 02:31:35 -6.16 -3.73 -518.592401 2 1 +3.6576 iter: 80 02:32:39 -4.58 -3.66 -518.612275 2 1 +3.8265 iter: 81 02:33:43 -4.18 -3.76 -518.572283 2 1 +3.5162 iter: 82 02:34:47 -4.64 -3.68 -518.587570 2 1 +3.5874 iter: 83 02:35:51 -4.29 -3.80 -518.609524 2 1 +3.8412 iter: 84 02:36:55 -4.38 -3.77 -518.623778 3 1 +3.8760 iter: 85 02:37:59 -4.54 -3.53 -518.628644 2 1 +3.9206 iter: 86 02:39:03 -4.79 -3.53 -518.619989 3 1 +3.8792 iter: 87 02:40:07 -5.44 -3.61 -518.624017 2 1 +3.9210 iter: 88 02:41:11 -5.14 -3.58 -518.626881 2 1 +4.0130 iter: 89 02:42:14 -4.35 -3.44 -518.601969 2 1 +3.8217 iter: 90 02:43:18 -4.37 -3.33 -518.593442 3 1 +3.6502 iter: 91 02:44:22 -4.58 -3.70 -518.610859 2 1 +3.7104 iter: 92 02:45:26 -5.26 -3.64 -518.601707 2 1 +3.7285 iter: 93 02:46:30 -5.63 -3.58 -518.607389 2 1 +3.7182 iter: 94 02:47:33 -5.11 -3.80 -518.616046 2 1 +3.8045 iter: 95 02:48:37 -5.27 -3.94 -518.617557 2 1 +3.8245 iter: 96 02:49:41 -5.46 -3.96 -518.613875 2 1 +3.7772 iter: 97 02:50:45 -6.16 -3.91 -518.614039 2 1 +3.7862 iter: 98 02:51:49 -5.51 -3.90 -518.616717 2 1 +3.8702 iter: 99 02:52:53 -5.59 -3.58 -518.619851 2 1 +3.8159 iter: 100 02:53:57 -5.78 -3.74 -518.622001 2 1 +3.8246 iter: 101 02:55:01 -5.58 -3.88 -518.624542 2 1 +3.8529 iter: 102 02:56:05 -5.26 -3.95 -518.625860 2 1 +3.9119 iter: 103 02:57:09 -5.29 -4.00 -518.628458 2 1 +3.9135 iter: 104 02:58:13 -5.76 -4.14 -518.628434 2 1 +3.9142 iter: 105 02:59:17 -5.95 -4.02 -518.628966 2 1 +3.9071 iter: 106 03:00:20 -5.80 -4.13 -518.628075 2 1 +3.8634 iter: 107 03:01:24 -6.03 -4.24 -518.628535 2 1 +3.8334 iter: 108 03:02:28 -6.24 -4.19 -518.627492 2 1 +3.8310 iter: 109 03:03:32 -6.64 -4.39 -518.627483 2 1 +3.8254 iter: 110 03:04:35 -7.16 -4.41 -518.627291 2 1 +3.8259 iter: 111 03:05:39 -7.61 -4.36 -518.627542 2 1 +3.8264 Converged after 111 iterations. Dipole moment: (-61.170773, -49.025490, -0.186929) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.841950) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003595) 1 O ( 0.000000, 0.000000, 0.025246) 2 O ( 0.000000, 0.000000, -0.001932) 3 O ( 0.000000, 0.000000, -0.001940) 4 O ( 0.000000, 0.000000, -0.016094) 5 O ( 0.000000, 0.000000, -0.003108) 6 O ( 0.000000, 0.000000, -0.000086) 7 O ( 0.000000, 0.000000, 0.000042) 8 O ( 0.000000, 0.000000, 0.017381) 9 O ( 0.000000, 0.000000, 0.004563) 10 O ( 0.000000, 0.000000, 0.003128) 11 O ( 0.000000, 0.000000, 0.000950) 12 O ( 0.000000, 0.000000, 0.016187) 13 O ( 0.000000, 0.000000, 0.031325) 14 O ( 0.000000, 0.000000, 0.002752) 15 O ( 0.000000, 0.000000, 0.025087) 16 O ( 0.000000, 0.000000, -0.002137) 17 O ( 0.000000, 0.000000, -0.001935) 18 O ( 0.000000, 0.000000, -0.005276) 19 O ( 0.000000, 0.000000, -0.001043) 20 O ( 0.000000, 0.000000, -0.000453) 21 O ( 0.000000, 0.000000, -0.000395) 22 O ( 0.000000, 0.000000, 0.039645) 23 O ( 0.000000, 0.000000, 0.060151) 24 O ( 0.000000, 0.000000, -0.002602) 25 O ( 0.000000, 0.000000, -0.003176) 26 O ( 0.000000, 0.000000, -0.130795) 27 O ( 0.000000, 0.000000, 0.068886) 28 O ( 0.000000, 0.000000, 0.037119) 29 O ( 0.000000, 0.000000, 0.002812) 30 O ( 0.000000, 0.000000, 0.025074) 31 O ( 0.000000, 0.000000, -0.001897) 32 O ( 0.000000, 0.000000, -0.001907) 33 O ( 0.000000, 0.000000, -0.005379) 34 O ( 0.000000, 0.000000, -0.001117) 35 O ( 0.000000, 0.000000, -0.000115) 36 O ( 0.000000, 0.000000, 0.000018) 37 O ( 0.000000, 0.000000, 0.040384) 38 O ( 0.000000, 0.000000, 0.061045) 39 O ( 0.000000, 0.000000, 0.003101) 40 O ( 0.000000, 0.000000, 0.000929) 41 O ( 0.000000, 0.000000, -0.126682) 42 O ( 0.000000, 0.000000, 0.031664) 43 O ( 0.000000, 0.000000, 0.021676) 44 O ( 0.000000, 0.000000, 0.116423) 45 O ( 0.000000, 0.000000, 0.125458) 46 O ( 0.000000, 0.000000, 0.125213) 47 Ru ( 0.000000, 0.000000, -0.015047) 48 Ru ( 0.000000, 0.000000, 0.468867) 49 Ru ( 0.000000, 0.000000, -0.053735) 50 Ru ( 0.000000, 0.000000, 0.003755) 51 Ru ( 0.000000, 0.000000, 0.120605) 52 Ru ( 0.000000, 0.000000, -0.039549) 53 Ru ( 0.000000, 0.000000, -0.045046) 54 Ru ( 0.000000, 0.000000, -0.336245) 55 Ru ( 0.000000, 0.000000, -0.045326) 56 Ru ( 0.000000, 0.000000, 0.562558) 57 Ru ( 0.000000, 0.000000, -0.051686) 58 Ru ( 0.000000, 0.000000, 0.024234) 59 Ru ( 0.000000, 0.000000, -0.017920) 60 Ru ( 0.000000, 0.000000, -0.066536) 61 Ru ( 0.000000, 0.000000, -0.044327) 62 Ru ( 0.000000, 0.000000, 0.466669) 63 Ru ( 0.000000, 0.000000, -0.051684) 64 Ru ( 0.000000, 0.000000, 0.004605) 65 Ru ( 0.000000, 0.000000, -0.023583) 66 Ru ( 0.000000, 0.000000, -0.035484) 67 Ru ( 0.000000, 0.000000, -0.312229) 68 O ( 0.000000, 0.000000, -0.078006) 69 Ni ( 0.000000, 0.000000, 0.974887) 70 Ni ( 0.000000, 0.000000, 0.969342) 71 O ( 0.000000, 0.000000, 0.021516) 72 Ni ( 0.000000, 0.000000, 0.673121) 73 H ( 0.000000, 0.000000, 0.000374) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +396.359501 Potential: -548.008446 External: +0.000000 XC: -390.022116 Entropy (-ST): -1.654428 Local: +23.870732 -------------------------- Free energy: -519.454756 Extrapolated: -518.627542 Dipole-layer corrected work functions: 5.651265, 6.218393 eV Spin contamination: 1.974210 electrons Fermi level: -5.93483 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14399 0.29670 -5.89313 0.13241 0 338 -6.04470 0.25000 -5.87007 0.11451 0 339 -5.99235 0.21332 -5.85923 0.10651 0 340 -5.96491 0.19155 -5.81492 0.07721 1 337 -6.09586 0.27782 -5.92767 0.16070 1 338 -6.08919 0.27466 -5.85513 0.10356 1 339 -6.02414 0.23651 -5.83674 0.09091 1 340 -5.98258 0.20572 -5.81684 0.07835 No gap Forces in eV/Ang: 0 O -0.00331 -0.00079 -0.31302 1 O 0.00104 0.00042 0.42171 2 O -0.46656 -0.00094 -0.66959 3 O 0.46766 -0.00142 -0.67017 4 O 0.00694 0.00266 -0.01506 5 O -0.00966 -0.00211 0.36063 6 O -0.01263 0.00406 -0.06719 7 O 0.01289 0.00393 -0.07366 8 O -0.00190 0.00145 -0.07960 9 O -0.01294 0.00163 0.04520 10 O 0.00577 0.01121 0.00063 11 O -0.01213 0.00547 -0.00152 12 O -0.01698 0.00298 0.03848 13 O 0.00193 -0.17143 0.01419 14 O 0.00153 0.00698 -0.35195 15 O -0.00091 0.01628 0.41739 16 O -0.47882 0.00001 -0.67047 17 O 0.47820 0.00000 -0.66974 18 O 0.00240 0.02298 0.06730 19 O -0.01190 -0.09490 0.54277 20 O -0.05944 -0.00166 -0.03791 21 O 0.05496 -0.00162 -0.04168 22 O -0.01437 -0.10817 -0.02330 23 O 0.01294 0.01606 0.11143 24 O -0.00270 0.00161 0.00941 25 O 0.01872 -0.00003 0.02011 26 O -0.00708 -0.30209 -0.02762 27 O 0.28535 0.00095 0.01149 28 O -0.21131 -0.02184 0.16517 29 O 0.00164 -0.00785 -0.35113 30 O -0.00091 -0.01552 0.41721 31 O -0.46630 0.00092 -0.66959 32 O 0.46736 0.00137 -0.67019 33 O 0.00209 -0.01644 0.06837 34 O -0.01246 0.08500 0.54418 35 O -0.01267 -0.00636 -0.06684 36 O 0.01314 -0.00630 -0.07325 37 O -0.01464 0.11143 -0.02360 38 O 0.01870 -0.01128 0.11483 39 O 0.00864 -0.01111 -0.00051 40 O -0.01315 -0.00504 -0.00388 41 O -0.00577 0.31270 -0.02480 42 O 0.02104 0.17884 -0.00217 43 O -0.08331 0.14024 0.03154 44 O 0.00072 0.00057 1.52790 45 O -0.00037 0.01578 1.50790 46 O -0.00035 -0.01550 1.50839 47 Ru -0.00065 -0.00002 1.64683 48 Ru -0.00243 0.01128 -2.45373 49 Ru -0.00706 -0.00287 0.17261 50 Ru 0.00780 0.02844 -0.30028 51 Ru -0.00140 -0.00054 0.03338 52 Ru 0.00412 -0.06734 -0.07917 53 Ru 0.02967 0.00454 0.11826 54 Ru 0.07298 0.09151 0.09479 55 Ru 0.00056 0.00140 1.66053 56 Ru 0.00108 0.00005 -2.46574 57 Ru 0.00508 -0.06612 0.26385 58 Ru -0.00569 0.00094 -0.34636 59 Ru 0.00834 -0.09453 -0.01956 60 Ru 0.00547 0.00403 -0.16311 61 Ru 0.00059 -0.00147 1.66040 62 Ru -0.00235 -0.01158 -2.45345 63 Ru 0.00512 0.06104 0.26216 64 Ru 0.00758 -0.02674 -0.30051 65 Ru 0.00844 0.09587 -0.02020 66 Ru 0.00481 0.07295 -0.08157 67 Ru 0.06364 -0.09097 0.08824 68 O 0.03423 -0.01753 -0.04831 69 Ni -0.01089 -0.01122 -0.11407 70 Ni -0.00086 0.01850 -0.10462 71 O -0.06968 -0.15206 0.03634 72 Ni -0.06236 -0.00089 0.05934 73 H -0.02373 0.00792 -0.02710 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.196196 -0.001333 20.154739 ( 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 0.017666 -0.003275 23.383382 ( 0.0000, 0.0000, 0.0000) 9 O 3.203085 -0.001316 22.760932 ( 0.0000, 0.0000, 0.0000) 10 O 1.238001 1.542202 21.420481 ( 0.0000, 0.0000, 0.0000) 11 O 5.153175 1.540556 21.421019 ( 0.0000, 0.0000, 0.0000) 12 O 0.036476 -0.001058 25.763569 ( 0.0000, 0.0000, 0.0000) 13 O 4.445350 1.568199 24.707079 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.195346 3.098675 20.161491 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001165 3.081316 23.366397 ( 0.0000, 0.0000, 0.0000) 23 O 3.187828 3.103829 22.582931 ( 0.0000, 0.0000, 0.0000) 24 O 1.236517 4.661516 21.407789 ( 0.0000, 0.0000, 0.0000) 25 O 5.145602 4.661158 21.413882 ( 0.0000, 0.0000, 0.0000) 26 O 0.005399 3.050795 25.881251 ( 0.0000, 0.0000, 0.0000) 27 O 4.367431 4.659388 24.804940 ( 0.0000, 0.0000, 0.0000) 28 O 1.932984 4.663274 24.891310 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195433 6.224108 20.161371 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001162 6.244800 23.366248 ( 0.0000, 0.0000, 0.0000) 38 O 3.188255 6.219610 22.584650 ( 0.0000, 0.0000, 0.0000) 39 O 1.238256 7.781568 21.419261 ( 0.0000, 0.0000, 0.0000) 40 O 5.152951 7.783279 21.420109 ( 0.0000, 0.0000, 0.0000) 41 O 0.005064 6.269385 25.880237 ( 0.0000, 0.0000, 0.0000) 42 O 4.444089 7.756536 24.715975 ( 0.0000, 0.0000, 0.0000) 43 O 2.014910 7.743402 24.714925 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000941 -0.001359 21.438339 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194888 1.516000 21.455545 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217134 -0.000557 24.937356 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.021924 1.621553 24.732173 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.005309 3.106132 21.444681 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191031 4.661683 21.412280 ( 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 -0.005376 6.217815 21.444842 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194858 7.806171 21.455682 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.022528 7.702947 24.734222 ( 0.0000, 0.0000, 0.0000) 68 O 3.195053 0.013254 26.628326 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.251759 6.209602 24.547167 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.250272 3.113646 24.542192 ( 0.0000, 0.0000, 2.8000) 71 O 2.012504 1.582485 24.707490 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.119204 4.661869 24.657594 ( 0.0000, 0.0000, 2.8000) 73 H 1.893968 4.658047 25.867408 ( 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 03:08:03 -3.18 +inf -519.407274 3 1 +3.1295 iter: 2 03:09:07 -1.74 -2.20 -584.636078 36 1 +0.2458 iter: 3 03:10:11 -1.88 -1.30 -518.511561 35 1 +3.2707 iter: 4 03:11:15 -2.58 -2.60 -518.636013 3 1 +3.7489 iter: 5 03:12:19 -3.21 -2.94 -518.630393 3 1 +3.8839 iter: 6 03:13:23 -3.61 -3.16 -518.635246 2 1 +3.8810 iter: 7 03:14:27 -4.00 -3.40 -518.638426 2 1 +3.8343 iter: 8 03:15:31 -4.62 -3.70 -518.636356 2 1 +3.8862 iter: 9 03:16:35 -4.81 -3.28 -518.638963 2 1 +3.8304 iter: 10 03:17:39 -5.25 -3.79 -518.640804 2 1 +3.8263 iter: 11 03:18:43 -5.68 -3.78 -518.639694 2 1 +3.8149 iter: 12 03:19:47 -5.79 -3.89 -518.642238 2 1 +3.7997 iter: 13 03:20:51 -5.81 -3.68 -518.640380 2 1 +3.8072 iter: 14 03:21:55 -5.88 -4.06 -518.640566 2 1 +3.8062 iter: 15 03:23:00 -6.19 -4.18 -518.640249 2 1 +3.8095 iter: 16 03:24:03 -6.66 -4.47 -518.640661 2 1 +3.8077 iter: 17 03:25:07 -6.96 -4.49 -518.640879 2 1 +3.8051 iter: 18 03:26:11 -7.07 -4.46 -518.640854 2 1 +3.8071 iter: 19 03:27:15 -7.02 -4.48 -518.641321 2 1 +3.8023 iter: 20 03:28:19 -6.98 -4.64 -518.641852 2 1 +3.7983 iter: 21 03:29:23 -6.87 -4.63 -518.641838 2 1 +3.7958 iter: 22 03:30:27 -6.81 -4.74 -518.642303 2 1 +3.7917 iter: 23 03:31:31 -6.69 -4.81 -518.642916 2 1 +3.7844 iter: 24 03:32:35 -6.73 -4.83 -518.642984 2 1 +3.7817 iter: 25 03:33:39 -7.00 -4.85 -518.643142 2 1 +3.7790 iter: 26 03:34:43 -7.45 -4.87 -518.643020 2 1 +3.7789 Converged after 26 iterations. Dipole moment: (-61.189239, -49.017020, -0.183541) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.785105) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003071) 1 O ( 0.000000, 0.000000, 0.026090) 2 O ( 0.000000, 0.000000, -0.005483) 3 O ( 0.000000, 0.000000, -0.005485) 4 O ( 0.000000, 0.000000, -0.016204) 5 O ( 0.000000, 0.000000, -0.002763) 6 O ( 0.000000, 0.000000, -0.000566) 7 O ( 0.000000, 0.000000, -0.000428) 8 O ( 0.000000, 0.000000, 0.019989) 9 O ( 0.000000, 0.000000, 0.006023) 10 O ( 0.000000, 0.000000, 0.003227) 11 O ( 0.000000, 0.000000, 0.001028) 12 O ( 0.000000, 0.000000, 0.012952) 13 O ( 0.000000, 0.000000, 0.031424) 14 O ( 0.000000, 0.000000, 0.001601) 15 O ( 0.000000, 0.000000, 0.025230) 16 O ( 0.000000, 0.000000, -0.005666) 17 O ( 0.000000, 0.000000, -0.005459) 18 O ( 0.000000, 0.000000, -0.005631) 19 O ( 0.000000, 0.000000, -0.000379) 20 O ( 0.000000, 0.000000, -0.000799) 21 O ( 0.000000, 0.000000, -0.000747) 22 O ( 0.000000, 0.000000, 0.041154) 23 O ( 0.000000, 0.000000, 0.060942) 24 O ( 0.000000, 0.000000, -0.002676) 25 O ( 0.000000, 0.000000, -0.003357) 26 O ( 0.000000, 0.000000, -0.140747) 27 O ( 0.000000, 0.000000, 0.069001) 28 O ( 0.000000, 0.000000, 0.038206) 29 O ( 0.000000, 0.000000, 0.001682) 30 O ( 0.000000, 0.000000, 0.025229) 31 O ( 0.000000, 0.000000, -0.005442) 32 O ( 0.000000, 0.000000, -0.005446) 33 O ( 0.000000, 0.000000, -0.005724) 34 O ( 0.000000, 0.000000, -0.000451) 35 O ( 0.000000, 0.000000, -0.000597) 36 O ( 0.000000, 0.000000, -0.000454) 37 O ( 0.000000, 0.000000, 0.041889) 38 O ( 0.000000, 0.000000, 0.061860) 39 O ( 0.000000, 0.000000, 0.003200) 40 O ( 0.000000, 0.000000, 0.001011) 41 O ( 0.000000, 0.000000, -0.137072) 42 O ( 0.000000, 0.000000, 0.031748) 43 O ( 0.000000, 0.000000, 0.021224) 44 O ( 0.000000, 0.000000, 0.134055) 45 O ( 0.000000, 0.000000, 0.136077) 46 O ( 0.000000, 0.000000, 0.135962) 47 Ru ( 0.000000, 0.000000, -0.065631) 48 Ru ( 0.000000, 0.000000, 0.539215) 49 Ru ( 0.000000, 0.000000, -0.072896) 50 Ru ( 0.000000, 0.000000, 0.010745) 51 Ru ( 0.000000, 0.000000, 0.130602) 52 Ru ( 0.000000, 0.000000, -0.032513) 53 Ru ( 0.000000, 0.000000, -0.046669) 54 Ru ( 0.000000, 0.000000, -0.370353) 55 Ru ( 0.000000, 0.000000, -0.092584) 56 Ru ( 0.000000, 0.000000, 0.563894) 57 Ru ( 0.000000, 0.000000, -0.067781) 58 Ru ( 0.000000, 0.000000, 0.032915) 59 Ru ( 0.000000, 0.000000, -0.015684) 60 Ru ( 0.000000, 0.000000, -0.064263) 61 Ru ( 0.000000, 0.000000, -0.091436) 62 Ru ( 0.000000, 0.000000, 0.538435) 63 Ru ( 0.000000, 0.000000, -0.067873) 64 Ru ( 0.000000, 0.000000, 0.011742) 65 Ru ( 0.000000, 0.000000, -0.021787) 66 Ru ( 0.000000, 0.000000, -0.028240) 67 Ru ( 0.000000, 0.000000, -0.347374) 68 O ( 0.000000, 0.000000, -0.083319) 69 Ni ( 0.000000, 0.000000, 0.981937) 70 Ni ( 0.000000, 0.000000, 0.975878) 71 O ( 0.000000, 0.000000, 0.021003) 72 Ni ( 0.000000, 0.000000, 0.692048) 73 H ( 0.000000, 0.000000, 0.000388) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +397.335580 Potential: -548.777661 External: +0.000000 XC: -390.288110 Entropy (-ST): -1.645438 Local: +23.909890 -------------------------- Free energy: -519.465739 Extrapolated: -518.643020 Dipole-layer corrected work functions: 5.649311, 6.206159 eV Spin contamination: 2.264796 electrons Fermi level: -5.92774 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13220 0.29514 -5.89163 0.13690 0 338 -6.04040 0.25174 -5.87058 0.12030 0 339 -5.98760 0.21512 -5.84960 0.10468 0 340 -5.95741 0.19121 -5.80152 0.07353 1 337 -6.08639 0.27671 -5.92737 0.16636 1 338 -6.08084 0.27405 -5.84790 0.10346 1 339 -6.01778 0.23701 -5.83010 0.09121 1 340 -5.97600 0.20612 -5.80139 0.07346 No gap Forces in eV/Ang: 0 O -0.00338 -0.00077 -0.31445 1 O 0.00092 0.00050 0.43215 2 O -0.47211 -0.00174 -0.67032 3 O 0.47314 -0.00219 -0.67096 4 O 0.00525 0.00250 -0.03880 5 O -0.00949 -0.00209 0.36183 6 O -0.01176 0.00498 -0.06667 7 O 0.01206 0.00487 -0.07297 8 O -0.00072 0.00268 -0.08096 9 O -0.00969 0.00152 0.01757 10 O 0.01089 0.00282 -0.00601 11 O -0.01402 -0.00243 -0.00754 12 O -0.01236 0.00298 0.04935 13 O -0.00002 -0.13736 0.01277 14 O 0.00149 0.00713 -0.35298 15 O -0.00101 0.01652 0.40933 16 O -0.47058 -0.00002 -0.67155 17 O 0.46997 -0.00002 -0.67090 18 O 0.00136 0.01009 0.02964 19 O -0.01187 -0.09318 0.54101 20 O -0.06067 -0.00165 -0.03713 21 O 0.05628 -0.00161 -0.04082 22 O -0.00978 -0.10614 -0.02593 23 O 0.01650 0.00761 0.05020 24 O -0.00667 0.00162 0.00271 25 O 0.02314 0.00017 0.01229 26 O -0.00968 -0.25063 0.02935 27 O 0.19626 0.00370 0.01860 28 O -0.16697 -0.01917 0.04215 29 O 0.00160 -0.00805 -0.35216 30 O -0.00101 -0.01587 0.40957 31 O -0.47207 0.00174 -0.67033 32 O 0.47306 0.00216 -0.67099 33 O 0.00088 -0.00397 0.02915 34 O -0.01244 0.08322 0.54237 35 O -0.01175 -0.00716 -0.06632 36 O 0.01226 -0.00713 -0.07257 37 O -0.01025 0.10782 -0.02638 38 O 0.02139 -0.00191 0.05109 39 O 0.01328 -0.00280 -0.00700 40 O -0.01480 0.00288 -0.00954 41 O -0.00612 0.27871 0.03021 42 O 0.01187 0.14295 -0.00148 43 O -0.05102 0.11066 0.03201 44 O 0.00083 0.00031 1.51980 45 O -0.00030 0.00212 1.50846 46 O -0.00027 -0.00162 1.50876 47 Ru -0.00064 0.00002 1.64864 48 Ru -0.00245 0.01755 -2.46159 49 Ru -0.00677 -0.00276 0.16872 50 Ru 0.00780 0.02586 -0.30081 51 Ru -0.00266 -0.00025 0.04251 52 Ru 0.00377 -0.03747 -0.03090 53 Ru 0.02569 0.00352 0.02819 54 Ru 0.05327 0.00119 0.04902 55 Ru 0.00053 -0.00001 1.66018 56 Ru 0.00109 -0.00025 -2.44844 57 Ru 0.00518 -0.06851 0.26773 58 Ru -0.00505 0.00083 -0.34550 59 Ru 0.00576 -0.06773 -0.01386 60 Ru 0.00908 0.00319 -0.08217 61 Ru 0.00056 -0.00012 1.66007 62 Ru -0.00239 -0.01753 -2.46174 63 Ru 0.00519 0.06354 0.26605 64 Ru 0.00759 -0.02404 -0.30110 65 Ru 0.00603 0.06905 -0.01469 66 Ru 0.00466 0.04277 -0.03267 67 Ru 0.04689 -0.00101 0.04410 68 O 0.03111 -0.01936 0.04515 69 Ni 0.00415 -0.00510 -0.10653 70 Ni 0.01262 0.01009 -0.09710 71 O -0.04098 -0.11841 0.03631 72 Ni -0.03846 -0.00096 0.05154 73 H -0.02804 0.00667 0.09947 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.196539 -0.001179 20.152700 ( 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 0.017606 -0.003129 23.378475 ( 0.0000, 0.0000, 0.0000) 9 O 3.202452 -0.001222 22.762375 ( 0.0000, 0.0000, 0.0000) 10 O 1.238594 1.542487 21.420205 ( 0.0000, 0.0000, 0.0000) 11 O 5.152347 1.540515 21.420642 ( 0.0000, 0.0000, 0.0000) 12 O 0.035661 -0.000877 25.766424 ( 0.0000, 0.0000, 0.0000) 13 O 4.445375 1.559381 24.707875 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.195443 3.099464 20.163804 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001822 3.074832 23.364856 ( 0.0000, 0.0000, 0.0000) 23 O 3.188784 3.104406 22.586814 ( 0.0000, 0.0000, 0.0000) 24 O 1.236165 4.661615 21.408045 ( 0.0000, 0.0000, 0.0000) 25 O 5.146950 4.661166 21.414736 ( 0.0000, 0.0000, 0.0000) 26 O 0.004845 3.034851 25.882265 ( 0.0000, 0.0000, 0.0000) 27 O 4.380577 4.659576 24.805975 ( 0.0000, 0.0000, 0.0000) 28 O 1.922226 4.662072 24.895540 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195503 6.223698 20.163676 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001845 6.251408 23.364681 ( 0.0000, 0.0000, 0.0000) 38 O 3.189520 6.219367 22.588622 ( 0.0000, 0.0000, 0.0000) 39 O 1.239001 7.781286 21.418923 ( 0.0000, 0.0000, 0.0000) 40 O 5.152073 7.783347 21.419606 ( 0.0000, 0.0000, 0.0000) 41 O 0.004697 6.286801 25.881330 ( 0.0000, 0.0000, 0.0000) 42 O 4.444935 7.765718 24.715876 ( 0.0000, 0.0000, 0.0000) 43 O 2.011369 7.750535 24.716866 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001086 -0.001378 21.440801 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195122 1.513316 21.453012 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218750 -0.000329 24.940291 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.025431 1.622849 24.735775 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.004924 3.101649 21.443760 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191534 4.661889 21.406184 ( 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 -0.004977 6.222379 21.443874 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195143 7.809182 21.453032 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.025607 7.701666 24.737503 ( 0.0000, 0.0000, 0.0000) 68 O 3.196988 0.012101 26.629807 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.251807 6.209208 24.540584 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.250857 3.114374 24.536183 ( 0.0000, 0.0000, 2.8000) 71 O 2.009623 1.574826 24.709699 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.121867 4.661811 24.660836 ( 0.0000, 0.0000, 2.8000) 73 H 1.892321 4.658470 25.871744 ( 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 03:37:06 -2.33 +inf -519.344363 3 1 +3.4474 iter: 2 03:38:10 -1.75 -2.25 -572.921008 36 1 +0.1998 iter: 3 03:39:15 -1.87 -1.33 -518.717147 33 1 +2.9370 iter: 4 03:40:19 -2.57 -2.39 -518.666030 3 1 +3.6558 iter: 5 03:41:23 -3.28 -2.84 -518.659918 3 1 +3.9642 iter: 6 03:42:27 -3.57 -2.88 -518.659293 3 1 +3.9578 iter: 7 03:43:31 -3.99 -3.16 -518.657341 3 1 +3.9399 iter: 8 03:44:35 -4.35 -3.27 -518.656920 2 1 +3.9366 iter: 9 03:45:39 -4.54 -3.35 -518.664403 2 1 +3.8792 iter: 10 03:46:43 -5.11 -3.33 -518.658821 2 1 +3.9131 iter: 11 03:47:47 -5.08 -3.53 -518.664770 3 1 +3.8511 iter: 12 03:48:51 -4.91 -3.29 -518.658252 2 1 +3.9070 iter: 13 03:49:55 -5.17 -3.97 -518.660102 2 1 +3.9017 iter: 14 03:50:59 -5.66 -3.91 -518.658605 2 1 +3.9155 iter: 15 03:52:02 -6.17 -4.02 -518.659490 2 1 +3.9182 iter: 16 03:53:06 -6.38 -4.14 -518.659901 2 1 +3.9168 iter: 17 03:54:10 -6.55 -4.22 -518.660048 2 1 +3.9231 iter: 18 03:55:14 -6.40 -4.23 -518.660630 2 1 +3.9261 iter: 19 03:56:18 -6.46 -4.43 -518.661042 2 1 +3.9286 iter: 20 03:57:22 -6.73 -4.37 -518.661044 2 1 +3.9275 iter: 21 03:58:26 -6.99 -4.51 -518.661563 2 1 +3.9259 iter: 22 03:59:30 -7.17 -4.48 -518.661217 2 1 +3.9301 iter: 23 04:00:35 -7.00 -4.49 -518.662035 2 1 +3.9268 iter: 24 04:01:39 -7.03 -4.44 -518.661944 2 1 +3.9284 iter: 25 04:02:43 -7.08 -4.64 -518.662141 2 1 +3.9304 iter: 26 04:03:47 -7.01 -4.71 -518.662158 2 1 +3.9311 iter: 27 04:04:51 -7.06 -4.77 -518.662467 2 1 +3.9319 iter: 28 04:05:56 -6.76 -4.87 -518.662545 2 1 +3.9358 iter: 29 04:07:00 -6.94 -4.58 -518.663038 2 1 +3.9259 iter: 30 04:08:04 -6.91 -4.46 -518.662761 2 1 +3.9327 iter: 31 04:09:08 -6.97 -4.74 -518.662990 2 1 +3.9322 iter: 32 04:10:12 -7.23 -4.79 -518.663086 2 1 +3.9305 iter: 33 04:11:16 -7.49 -4.92 -518.663200 2 1 +3.9289 Converged after 33 iterations. Dipole moment: (-61.246709, -48.983422, -0.176913) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.931359) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002099) 1 O ( 0.000000, 0.000000, 0.026670) 2 O ( 0.000000, 0.000000, -0.008503) 3 O ( 0.000000, 0.000000, -0.008510) 4 O ( 0.000000, 0.000000, -0.017230) 5 O ( 0.000000, 0.000000, -0.002449) 6 O ( 0.000000, 0.000000, -0.000800) 7 O ( 0.000000, 0.000000, -0.000677) 8 O ( 0.000000, 0.000000, 0.021997) 9 O ( 0.000000, 0.000000, 0.006438) 10 O ( 0.000000, 0.000000, 0.002916) 11 O ( 0.000000, 0.000000, 0.000773) 12 O ( 0.000000, 0.000000, 0.019506) 13 O ( 0.000000, 0.000000, 0.034138) 14 O ( 0.000000, 0.000000, 0.000775) 15 O ( 0.000000, 0.000000, 0.025245) 16 O ( 0.000000, 0.000000, -0.008328) 17 O ( 0.000000, 0.000000, -0.008123) 18 O ( 0.000000, 0.000000, -0.006137) 19 O ( 0.000000, 0.000000, 0.000219) 20 O ( 0.000000, 0.000000, -0.000993) 21 O ( 0.000000, 0.000000, -0.000987) 22 O ( 0.000000, 0.000000, 0.048943) 23 O ( 0.000000, 0.000000, 0.062931) 24 O ( 0.000000, 0.000000, -0.002668) 25 O ( 0.000000, 0.000000, -0.003236) 26 O ( 0.000000, 0.000000, -0.143194) 27 O ( 0.000000, 0.000000, 0.078226) 28 O ( 0.000000, 0.000000, 0.042359) 29 O ( 0.000000, 0.000000, 0.000853) 30 O ( 0.000000, 0.000000, 0.025250) 31 O ( 0.000000, 0.000000, -0.008467) 32 O ( 0.000000, 0.000000, -0.008475) 33 O ( 0.000000, 0.000000, -0.006208) 34 O ( 0.000000, 0.000000, 0.000153) 35 O ( 0.000000, 0.000000, -0.000831) 36 O ( 0.000000, 0.000000, -0.000702) 37 O ( 0.000000, 0.000000, 0.049496) 38 O ( 0.000000, 0.000000, 0.063855) 39 O ( 0.000000, 0.000000, 0.002887) 40 O ( 0.000000, 0.000000, 0.000769) 41 O ( 0.000000, 0.000000, -0.140404) 42 O ( 0.000000, 0.000000, 0.034441) 43 O ( 0.000000, 0.000000, 0.022871) 44 O ( 0.000000, 0.000000, 0.140361) 45 O ( 0.000000, 0.000000, 0.139430) 46 O ( 0.000000, 0.000000, 0.139376) 47 Ru ( 0.000000, 0.000000, -0.116487) 48 Ru ( 0.000000, 0.000000, 0.574124) 49 Ru ( 0.000000, 0.000000, -0.083534) 50 Ru ( 0.000000, 0.000000, 0.017195) 51 Ru ( 0.000000, 0.000000, 0.131704) 52 Ru ( 0.000000, 0.000000, -0.035863) 53 Ru ( 0.000000, 0.000000, -0.051002) 54 Ru ( 0.000000, 0.000000, -0.384215) 55 Ru ( 0.000000, 0.000000, -0.129783) 56 Ru ( 0.000000, 0.000000, 0.566783) 57 Ru ( 0.000000, 0.000000, -0.076050) 58 Ru ( 0.000000, 0.000000, 0.039399) 59 Ru ( 0.000000, 0.000000, -0.007079) 60 Ru ( 0.000000, 0.000000, -0.066765) 61 Ru ( 0.000000, 0.000000, -0.128826) 62 Ru ( 0.000000, 0.000000, 0.573968) 63 Ru ( 0.000000, 0.000000, -0.076216) 64 Ru ( 0.000000, 0.000000, 0.018110) 65 Ru ( 0.000000, 0.000000, -0.012488) 66 Ru ( 0.000000, 0.000000, -0.031566) 67 Ru ( 0.000000, 0.000000, -0.365802) 68 O ( 0.000000, 0.000000, -0.088411) 69 Ni ( 0.000000, 0.000000, 1.033352) 70 Ni ( 0.000000, 0.000000, 1.025482) 71 O ( 0.000000, 0.000000, 0.022477) 72 Ni ( 0.000000, 0.000000, 0.778310) 73 H ( 0.000000, 0.000000, 0.000379) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +400.072677 Potential: -551.026211 External: +0.000000 XC: -390.790526 Entropy (-ST): -1.637976 Local: +23.899847 -------------------------- Free energy: -519.482188 Extrapolated: -518.663200 Dipole-layer corrected work functions: 5.648628, 6.185366 eV Spin contamination: 2.474914 electrons Fermi level: -5.91700 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12055 0.29483 -5.87357 0.13103 0 338 -6.03602 0.25560 -5.86427 0.12372 0 339 -5.98089 0.21817 -5.83374 0.10103 0 340 -5.95492 0.19790 -5.78570 0.07066 1 337 -6.07379 0.27583 -5.92095 0.16996 1 338 -6.06880 0.27341 -5.83364 0.10096 1 339 -6.02162 0.24668 -5.80686 0.08316 1 340 -5.97696 0.21519 -5.78712 0.07146 No gap Forces in eV/Ang: 0 O -0.00358 -0.00077 -0.31427 1 O 0.00071 0.00044 0.43458 2 O -0.47528 -0.00220 -0.67000 3 O 0.47621 -0.00257 -0.67076 4 O -0.00097 0.00142 -0.04780 5 O -0.00823 -0.00227 0.36985 6 O -0.01101 0.00883 -0.06390 7 O 0.01156 0.00872 -0.06932 8 O 0.00492 0.00674 -0.01997 9 O -0.00476 0.00015 -0.04581 10 O 0.01811 -0.01655 -0.02124 11 O -0.01176 -0.02137 -0.02083 12 O -0.00019 0.00177 0.01706 13 O 0.01084 -0.06365 -0.00353 14 O 0.00135 0.00777 -0.35372 15 O -0.00106 0.01855 0.39966 16 O -0.46859 -0.00000 -0.67097 17 O 0.46802 -0.00000 -0.67047 18 O -0.00030 -0.02395 -0.03945 19 O -0.01181 -0.08710 0.53373 20 O -0.06125 -0.00143 -0.03337 21 O 0.05730 -0.00141 -0.03712 22 O 0.00288 -0.08608 -0.02290 23 O 0.01600 -0.01480 -0.09078 24 O -0.02196 0.00201 0.00479 25 O 0.04229 0.00132 0.00346 26 O -0.01736 -0.08457 0.18340 27 O -0.02298 0.00288 0.03824 28 O -0.05636 -0.00861 0.06231 29 O 0.00145 -0.00883 -0.35305 30 O -0.00102 -0.01801 0.39999 31 O -0.47535 0.00217 -0.67001 32 O 0.47626 0.00253 -0.67079 33 O -0.00066 0.02762 -0.04130 34 O -0.01246 0.07694 0.53500 35 O -0.01094 -0.01074 -0.06360 36 O 0.01167 -0.01071 -0.06903 37 O 0.00208 0.08144 -0.02260 38 O 0.01509 0.01888 -0.09030 39 O 0.01788 0.01699 -0.02112 40 O -0.01102 0.02260 -0.02167 41 O -0.01971 0.08862 0.17895 42 O -0.00511 0.06436 -0.01493 43 O 0.02797 0.01958 0.00516 44 O 0.00084 0.00016 1.52160 45 O -0.00026 -0.00195 1.51408 46 O -0.00023 0.00249 1.51427 47 Ru -0.00065 0.00000 1.64903 48 Ru -0.00227 0.02009 -2.46227 49 Ru -0.00603 -0.00237 0.14196 50 Ru 0.00770 0.01649 -0.30415 51 Ru -0.00346 0.00096 0.01331 52 Ru -0.00002 0.04314 0.06249 53 Ru 0.00934 -0.00047 0.00546 54 Ru -0.00888 -0.18557 -0.04897 55 Ru 0.00036 -0.00032 1.66005 56 Ru 0.00115 -0.00027 -2.43397 57 Ru 0.00511 -0.07134 0.27208 58 Ru -0.00319 0.00091 -0.34247 59 Ru 0.00209 0.02383 -0.00080 60 Ru 0.01176 0.00131 0.12813 61 Ru 0.00037 0.00021 1.66001 62 Ru -0.00225 -0.02000 -2.46258 63 Ru 0.00496 0.06703 0.27002 64 Ru 0.00752 -0.01457 -0.30456 65 Ru 0.00285 -0.02224 -0.00318 66 Ru 0.00101 -0.03795 0.06270 67 Ru -0.00599 0.19537 -0.05080 68 O 0.02718 -0.01792 0.09756 69 Ni 0.04472 0.00264 -0.06969 70 Ni 0.04799 -0.00308 -0.06111 71 O 0.02819 -0.02492 0.01151 72 Ni 0.03647 -0.00125 0.05284 73 H -0.02334 0.00640 0.09001 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.196651 -0.001099 20.151302 ( 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 0.017665 -0.002966 23.376431 ( 0.0000, 0.0000, 0.0000) 9 O 3.202126 -0.001186 22.762244 ( 0.0000, 0.0000, 0.0000) 10 O 1.239087 1.542348 21.419776 ( 0.0000, 0.0000, 0.0000) 11 O 5.151865 1.540174 21.420181 ( 0.0000, 0.0000, 0.0000) 12 O 0.035345 -0.000783 25.767643 ( 0.0000, 0.0000, 0.0000) 13 O 4.445590 1.554971 24.708097 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.195478 3.099396 20.164154 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002029 3.071043 23.363932 ( 0.0000, 0.0000, 0.0000) 23 O 3.189376 3.104399 22.586951 ( 0.0000, 0.0000, 0.0000) 24 O 1.235679 4.661685 21.408263 ( 0.0000, 0.0000, 0.0000) 25 O 5.148139 4.661191 21.415145 ( 0.0000, 0.0000, 0.0000) 26 O 0.004362 3.027486 25.885497 ( 0.0000, 0.0000, 0.0000) 27 O 4.385311 4.659674 24.806966 ( 0.0000, 0.0000, 0.0000) 28 O 1.917206 4.661485 24.898929 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195523 6.223964 20.164000 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002074 6.255167 23.363755 ( 0.0000, 0.0000, 0.0000) 38 O 3.190208 6.219556 22.588815 ( 0.0000, 0.0000, 0.0000) 39 O 1.239546 7.781435 21.418473 ( 0.0000, 0.0000, 0.0000) 40 O 5.151584 7.783720 21.419083 ( 0.0000, 0.0000, 0.0000) 41 O 0.004222 6.294630 25.884524 ( 0.0000, 0.0000, 0.0000) 42 O 4.445198 7.770279 24.715572 ( 0.0000, 0.0000, 0.0000) 43 O 2.010426 7.753548 24.717627 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001189 -0.001369 21.441830 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195205 1.512955 21.452925 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219503 -0.000252 24.942002 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026619 1.620599 24.736456 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.004736 3.100343 21.443390 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191894 4.661989 21.405814 ( 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 -0.004772 6.223741 21.443446 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195261 7.809750 21.452905 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.026678 7.704099 24.738029 ( 0.0000, 0.0000, 0.0000) 68 O 3.198162 0.011395 26.631433 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.252519 6.209078 24.537016 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.251823 3.114627 24.532967 ( 0.0000, 0.0000, 2.8000) 71 O 2.008936 1.571508 24.710669 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.122300 4.661770 24.662949 ( 0.0000, 0.0000, 2.8000) 73 H 1.891364 4.658738 25.874005 ( 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 04:13:34 -3.06 +inf -518.729969 3 1 +3.8867 iter: 2 04:14:39 -2.90 -2.80 -522.630774 3 1 +4.5783 iter: 3 04:15:43 -2.91 -1.77 -518.646599 3 1 +4.0430 iter: 4 04:16:48 -3.58 -3.03 -518.673929 2 1 +3.9565 iter: 5 04:17:52 -4.02 -3.26 -518.665545 3 1 +4.0063 iter: 6 04:18:56 -4.57 -3.50 -518.668354 3 1 +4.0078 iter: 7 04:20:00 -4.93 -3.61 -518.668923 2 1 +3.9838 iter: 8 04:21:04 -5.37 -3.80 -518.668647 2 1 +3.9902 iter: 9 04:22:09 -5.57 -3.70 -518.669774 2 1 +3.9735 iter: 10 04:23:13 -5.76 -3.88 -518.669613 2 1 +3.9697 iter: 11 04:24:16 -5.83 -4.04 -518.668316 2 1 +3.9802 iter: 12 04:25:20 -5.98 -3.96 -518.670405 2 1 +3.9753 iter: 13 04:26:25 -6.04 -4.15 -518.670581 2 1 +3.9627 iter: 14 04:27:28 -6.33 -3.99 -518.669718 2 1 +3.9708 iter: 15 04:28:32 -7.00 -4.44 -518.669762 2 1 +3.9725 iter: 16 04:29:36 -7.39 -4.49 -518.669849 2 1 +3.9730 iter: 17 04:30:41 -7.31 -4.55 -518.669591 2 1 +3.9763 iter: 18 04:31:45 -7.39 -4.50 -518.669841 2 1 +3.9774 iter: 19 04:32:49 -7.33 -4.60 -518.670392 2 1 +3.9692 iter: 20 04:33:53 -7.12 -4.27 -518.669849 2 1 +3.9767 iter: 21 04:34:57 -7.23 -4.58 -518.670028 2 1 +3.9779 iter: 22 04:36:01 -7.26 -4.80 -518.670249 2 1 +3.9773 iter: 23 04:37:05 -7.70 -4.93 -518.670247 2 1 +3.9763 Converged after 23 iterations. Dipole moment: (-61.248219, -48.961979, -0.176997) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.972139) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001741) 1 O ( 0.000000, 0.000000, 0.026752) 2 O ( 0.000000, 0.000000, -0.009405) 3 O ( 0.000000, 0.000000, -0.009412) 4 O ( 0.000000, 0.000000, -0.017687) 5 O ( 0.000000, 0.000000, -0.002309) 6 O ( 0.000000, 0.000000, -0.000826) 7 O ( 0.000000, 0.000000, -0.000720) 8 O ( 0.000000, 0.000000, 0.022072) 9 O ( 0.000000, 0.000000, 0.006431) 10 O ( 0.000000, 0.000000, 0.002829) 11 O ( 0.000000, 0.000000, 0.000735) 12 O ( 0.000000, 0.000000, 0.020441) 13 O ( 0.000000, 0.000000, 0.035275) 14 O ( 0.000000, 0.000000, 0.000524) 15 O ( 0.000000, 0.000000, 0.025217) 16 O ( 0.000000, 0.000000, -0.009056) 17 O ( 0.000000, 0.000000, -0.008852) 18 O ( 0.000000, 0.000000, -0.006321) 19 O ( 0.000000, 0.000000, 0.000343) 20 O ( 0.000000, 0.000000, -0.001017) 21 O ( 0.000000, 0.000000, -0.001030) 22 O ( 0.000000, 0.000000, 0.050936) 23 O ( 0.000000, 0.000000, 0.062862) 24 O ( 0.000000, 0.000000, -0.002671) 25 O ( 0.000000, 0.000000, -0.003160) 26 O ( 0.000000, 0.000000, -0.143421) 27 O ( 0.000000, 0.000000, 0.081650) 28 O ( 0.000000, 0.000000, 0.043799) 29 O ( 0.000000, 0.000000, 0.000594) 30 O ( 0.000000, 0.000000, 0.025223) 31 O ( 0.000000, 0.000000, -0.009374) 32 O ( 0.000000, 0.000000, -0.009382) 33 O ( 0.000000, 0.000000, -0.006388) 34 O ( 0.000000, 0.000000, 0.000285) 35 O ( 0.000000, 0.000000, -0.000856) 36 O ( 0.000000, 0.000000, -0.000743) 37 O ( 0.000000, 0.000000, 0.051400) 38 O ( 0.000000, 0.000000, 0.063776) 39 O ( 0.000000, 0.000000, 0.002802) 40 O ( 0.000000, 0.000000, 0.000737) 41 O ( 0.000000, 0.000000, -0.141146) 42 O ( 0.000000, 0.000000, 0.035605) 43 O ( 0.000000, 0.000000, 0.023624) 44 O ( 0.000000, 0.000000, 0.141259) 45 O ( 0.000000, 0.000000, 0.139837) 46 O ( 0.000000, 0.000000, 0.139793) 47 Ru ( 0.000000, 0.000000, -0.132843) 48 Ru ( 0.000000, 0.000000, 0.580674) 49 Ru ( 0.000000, 0.000000, -0.085288) 50 Ru ( 0.000000, 0.000000, 0.019031) 51 Ru ( 0.000000, 0.000000, 0.131664) 52 Ru ( 0.000000, 0.000000, -0.038239) 53 Ru ( 0.000000, 0.000000, -0.051485) 54 Ru ( 0.000000, 0.000000, -0.385948) 55 Ru ( 0.000000, 0.000000, -0.140084) 56 Ru ( 0.000000, 0.000000, 0.568069) 57 Ru ( 0.000000, 0.000000, -0.077815) 58 Ru ( 0.000000, 0.000000, 0.040755) 59 Ru ( 0.000000, 0.000000, -0.004022) 60 Ru ( 0.000000, 0.000000, -0.068980) 61 Ru ( 0.000000, 0.000000, -0.139265) 62 Ru ( 0.000000, 0.000000, 0.580610) 63 Ru ( 0.000000, 0.000000, -0.077972) 64 Ru ( 0.000000, 0.000000, 0.019833) 65 Ru ( 0.000000, 0.000000, -0.008917) 66 Ru ( 0.000000, 0.000000, -0.034094) 67 Ru ( 0.000000, 0.000000, -0.370207) 68 O ( 0.000000, 0.000000, -0.088826) 69 Ni ( 0.000000, 0.000000, 1.049521) 70 Ni ( 0.000000, 0.000000, 1.041144) 71 O ( 0.000000, 0.000000, 0.023177) 72 Ni ( 0.000000, 0.000000, 0.805176) 73 H ( 0.000000, 0.000000, 0.000386) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +401.022590 Potential: -551.817608 External: +0.000000 XC: -390.952931 Entropy (-ST): -1.635668 Local: +23.895535 -------------------------- Free energy: -519.488081 Extrapolated: -518.670247 Dipole-layer corrected work functions: 5.648857, 6.185851 eV Spin contamination: 2.535203 electrons Fermi level: -5.91735 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12082 0.29480 -5.87219 0.12966 0 338 -6.03815 0.25664 -5.86548 0.12438 0 339 -5.98230 0.21896 -5.83356 0.10065 0 340 -5.95764 0.19979 -5.78547 0.07034 1 337 -6.07391 0.27572 -5.92254 0.17098 1 338 -6.06879 0.27323 -5.83320 0.10040 1 339 -6.02785 0.25040 -5.80370 0.08099 1 340 -5.97963 0.21695 -5.78672 0.07104 No gap Forces in eV/Ang: 0 O -0.00363 -0.00075 -0.31312 1 O 0.00062 0.00041 0.43579 2 O -0.47451 -0.00231 -0.67074 3 O 0.47540 -0.00267 -0.67153 4 O -0.00296 0.00117 -0.02780 5 O -0.00813 -0.00233 0.37175 6 O -0.01041 0.00985 -0.06495 7 O 0.01105 0.00989 -0.07022 8 O 0.00942 0.00709 0.01439 9 O -0.00415 0.00008 -0.05387 10 O 0.01461 -0.01906 -0.02013 11 O -0.00721 -0.02205 -0.01838 12 O 0.00595 0.00151 0.02118 13 O 0.01642 -0.06332 -0.01532 14 O 0.00127 0.00729 -0.35407 15 O -0.00107 0.01895 0.40004 16 O -0.46722 -0.00000 -0.67153 17 O 0.46664 -0.00000 -0.67108 18 O 0.00064 -0.02363 -0.04588 19 O -0.01168 -0.08459 0.53044 20 O -0.06172 -0.00135 -0.03326 21 O 0.05793 -0.00133 -0.03701 22 O 0.00438 -0.07691 -0.01187 23 O 0.01264 -0.01885 -0.10177 24 O -0.01512 0.00194 0.00479 25 O 0.03609 0.00218 0.00096 26 O -0.01442 -0.10010 0.17940 27 O -0.07966 0.00901 0.03586 28 O -0.03419 -0.00321 -0.00668 29 O 0.00136 -0.00838 -0.35347 30 O -0.00102 -0.01846 0.40032 31 O -0.47458 0.00228 -0.67076 32 O 0.47546 0.00263 -0.67157 33 O 0.00050 0.02647 -0.04727 34 O -0.01230 0.07459 0.53129 35 O -0.01033 -0.01161 -0.06465 36 O 0.01113 -0.01173 -0.06996 37 O 0.00342 0.07143 -0.01126 38 O 0.01092 0.02216 -0.10444 39 O 0.01281 0.02050 -0.01929 40 O -0.00588 0.02409 -0.01839 41 O -0.01689 0.08474 0.18096 42 O -0.00124 0.05834 -0.02241 43 O 0.04110 0.00254 -0.00324 44 O 0.00082 0.00013 1.52011 45 O -0.00026 -0.00264 1.51298 46 O -0.00022 0.00314 1.51315 47 Ru -0.00063 0.00001 1.64703 48 Ru -0.00221 0.02029 -2.46332 49 Ru -0.00557 -0.00219 0.13206 50 Ru 0.00768 0.01259 -0.30483 51 Ru -0.00142 0.00157 -0.02467 52 Ru -0.00067 0.04464 0.05886 53 Ru -0.00224 -0.00281 0.02488 54 Ru -0.02784 -0.16101 -0.05154 55 Ru 0.00030 -0.00032 1.65840 56 Ru 0.00119 -0.00027 -2.43178 57 Ru 0.00497 -0.07175 0.27445 58 Ru -0.00249 0.00083 -0.34132 59 Ru 0.00163 0.04239 0.00107 60 Ru 0.01066 0.00077 0.13397 61 Ru 0.00032 0.00020 1.65838 62 Ru -0.00220 -0.02018 -2.46363 63 Ru 0.00474 0.06775 0.27220 64 Ru 0.00749 -0.01061 -0.30531 65 Ru 0.00218 -0.04133 -0.00043 66 Ru 0.00030 -0.04007 0.05990 67 Ru -0.02354 0.16968 -0.05339 68 O 0.02595 -0.01519 0.09638 69 Ni 0.05079 0.00440 -0.04030 70 Ni 0.05225 -0.00820 -0.03328 71 O 0.03912 -0.00369 -0.00089 72 Ni 0.06247 -0.00074 0.06779 73 H -0.02089 0.00650 0.13887 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197013 -0.000736 20.145697 ( 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 0.018292 -0.002112 23.369255 ( 0.0000, 0.0000, 0.0000) 9 O 3.200620 -0.001029 22.760493 ( 0.0000, 0.0000, 0.0000) 10 O 1.241338 1.541323 21.417608 ( 0.0000, 0.0000, 0.0000) 11 O 5.149822 1.538283 21.417959 ( 0.0000, 0.0000, 0.0000) 12 O 0.034306 -0.000352 25.773494 ( 0.0000, 0.0000, 0.0000) 13 O 4.447106 1.534160 24.708272 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.195694 3.098761 20.164816 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002821 3.053334 23.360158 ( 0.0000, 0.0000, 0.0000) 23 O 3.192039 3.103893 22.585589 ( 0.0000, 0.0000, 0.0000) 24 O 1.233588 4.662024 21.409364 ( 0.0000, 0.0000, 0.0000) 25 O 5.153743 4.661377 21.416908 ( 0.0000, 0.0000, 0.0000) 26 O 0.002115 2.992182 25.902510 ( 0.0000, 0.0000, 0.0000) 27 O 4.402751 4.660524 24.811843 ( 0.0000, 0.0000, 0.0000) 28 O 1.895155 4.659064 24.911602 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195683 6.225493 20.164554 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002986 6.272619 23.359996 ( 0.0000, 0.0000, 0.0000) 38 O 3.193233 6.220883 22.587527 ( 0.0000, 0.0000, 0.0000) 39 O 1.241924 7.782572 21.416262 ( 0.0000, 0.0000, 0.0000) 40 O 5.149565 7.785822 21.416627 ( 0.0000, 0.0000, 0.0000) 41 O 0.001939 6.330694 25.901676 ( 0.0000, 0.0000, 0.0000) 42 O 4.446568 7.791420 24.713473 ( 0.0000, 0.0000, 0.0000) 43 O 2.007404 7.766297 24.720528 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001570 -0.001277 21.444132 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195530 1.512066 21.453143 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222282 -0.000062 24.951537 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030613 1.609408 24.738691 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003882 3.096033 21.441822 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193599 4.662425 21.406398 ( 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 -0.003842 6.228295 21.441636 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195754 7.811612 21.452996 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.030283 7.716209 24.739536 ( 0.0000, 0.0000, 0.0000) 68 O 3.203779 0.008142 26.639641 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.256768 6.208623 24.521821 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.257148 3.115420 24.519381 ( 0.0000, 0.0000, 2.8000) 71 O 2.006931 1.557554 24.714362 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.122042 4.661596 24.674236 ( 0.0000, 0.0000, 2.8000) 73 H 1.886908 4.660054 25.887746 ( 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 04:39:23 -1.77 +inf -518.927234 3 1 +4.3590 iter: 2 04:40:27 -2.36 -2.54 -522.455410 3 1 +4.8000 iter: 3 04:41:31 -2.58 -1.78 -519.522494 3 1 +3.5252 iter: 4 04:42:35 -3.09 -2.17 -518.709068 3 1 +3.9470 iter: 5 04:43:39 -3.77 -2.75 -518.706682 3 1 +4.1359 iter: 6 04:44:43 -4.04 -2.94 -518.689123 3 1 +4.1740 iter: 7 04:45:48 -4.28 -3.12 -518.689210 3 1 +4.2424 iter: 8 04:46:52 -4.51 -3.07 -518.695137 3 1 +4.1713 iter: 9 04:47:56 -4.47 -3.11 -518.688632 2 1 +4.1531 iter: 10 04:49:00 -4.36 -3.27 -518.684768 3 1 +4.2615 iter: 11 04:50:04 -4.54 -3.23 -518.691271 3 1 +4.1952 iter: 12 04:51:08 -4.86 -3.34 -518.684785 3 1 +4.1847 iter: 13 04:52:11 -4.98 -3.51 -518.684634 3 1 +4.2367 iter: 14 04:53:16 -5.28 -3.53 -518.684751 3 1 +4.2361 iter: 15 04:54:20 -5.79 -3.82 -518.684934 2 1 +4.2375 iter: 16 04:55:23 -6.02 -3.83 -518.684955 2 1 +4.2486 iter: 17 04:56:27 -5.91 -3.77 -518.689050 3 1 +4.2309 iter: 18 04:57:31 -5.97 -3.63 -518.685719 3 1 +4.2384 iter: 19 04:58:36 -6.16 -4.04 -518.686067 2 1 +4.2602 iter: 20 04:59:40 -6.13 -3.88 -518.686506 2 1 +4.2604 iter: 21 05:00:44 -6.23 -4.21 -518.687151 2 1 +4.2628 iter: 22 05:01:48 -6.38 -4.30 -518.687175 2 1 +4.2692 iter: 23 05:02:52 -6.38 -4.45 -518.687870 2 1 +4.2726 iter: 24 05:03:56 -6.53 -4.25 -518.687611 2 1 +4.2747 iter: 25 05:05:00 -7.01 -4.38 -518.687298 2 1 +4.2847 iter: 26 05:06:05 -6.73 -4.13 -518.687892 2 1 +4.2812 iter: 27 05:07:09 -7.10 -4.39 -518.687999 2 1 +4.2809 iter: 28 05:08:13 -7.14 -4.40 -518.687891 2 1 +4.2839 iter: 29 05:09:18 -7.26 -4.52 -518.688060 2 1 +4.2877 iter: 30 05:10:22 -7.24 -4.58 -518.688075 2 1 +4.2923 iter: 31 05:11:25 -7.12 -4.75 -518.688262 2 1 +4.2956 iter: 32 05:12:30 -7.06 -4.81 -518.688167 2 1 +4.3039 iter: 33 05:13:33 -7.43 -4.44 -518.688335 2 1 +4.3005 Converged after 33 iterations. Dipole moment: (-61.245804, -48.863107, -0.177589) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.288711) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001659) 1 O ( 0.000000, 0.000000, 0.027061) 2 O ( 0.000000, 0.000000, -0.009921) 3 O ( 0.000000, 0.000000, -0.009927) 4 O ( 0.000000, 0.000000, -0.019803) 5 O ( 0.000000, 0.000000, -0.002569) 6 O ( 0.000000, 0.000000, -0.000640) 7 O ( 0.000000, 0.000000, -0.000630) 8 O ( 0.000000, 0.000000, 0.022722) 9 O ( 0.000000, 0.000000, 0.006459) 10 O ( 0.000000, 0.000000, 0.002310) 11 O ( 0.000000, 0.000000, 0.000590) 12 O ( 0.000000, 0.000000, 0.026181) 13 O ( 0.000000, 0.000000, 0.040557) 14 O ( 0.000000, 0.000000, 0.000769) 15 O ( 0.000000, 0.000000, 0.025317) 16 O ( 0.000000, 0.000000, -0.009376) 17 O ( 0.000000, 0.000000, -0.009180) 18 O ( 0.000000, 0.000000, -0.007206) 19 O ( 0.000000, 0.000000, 0.000034) 20 O ( 0.000000, 0.000000, -0.000920) 21 O ( 0.000000, 0.000000, -0.001029) 22 O ( 0.000000, 0.000000, 0.059118) 23 O ( 0.000000, 0.000000, 0.062482) 24 O ( 0.000000, 0.000000, -0.002546) 25 O ( 0.000000, 0.000000, -0.002694) 26 O ( 0.000000, 0.000000, -0.141626) 27 O ( 0.000000, 0.000000, 0.097230) 28 O ( 0.000000, 0.000000, 0.049634) 29 O ( 0.000000, 0.000000, 0.000816) 30 O ( 0.000000, 0.000000, 0.025323) 31 O ( 0.000000, 0.000000, -0.009900) 32 O ( 0.000000, 0.000000, -0.009906) 33 O ( 0.000000, 0.000000, -0.007247) 34 O ( 0.000000, 0.000000, -0.000009) 35 O ( 0.000000, 0.000000, -0.000665) 36 O ( 0.000000, 0.000000, -0.000646) 37 O ( 0.000000, 0.000000, 0.059420) 38 O ( 0.000000, 0.000000, 0.063334) 39 O ( 0.000000, 0.000000, 0.002284) 40 O ( 0.000000, 0.000000, 0.000606) 41 O ( 0.000000, 0.000000, -0.140795) 42 O ( 0.000000, 0.000000, 0.041001) 43 O ( 0.000000, 0.000000, 0.027144) 44 O ( 0.000000, 0.000000, 0.141678) 45 O ( 0.000000, 0.000000, 0.139769) 46 O ( 0.000000, 0.000000, 0.139740) 47 Ru ( 0.000000, 0.000000, -0.142967) 48 Ru ( 0.000000, 0.000000, 0.583395) 49 Ru ( 0.000000, 0.000000, -0.083092) 50 Ru ( 0.000000, 0.000000, 0.020330) 51 Ru ( 0.000000, 0.000000, 0.129254) 52 Ru ( 0.000000, 0.000000, -0.050111) 53 Ru ( 0.000000, 0.000000, -0.051485) 54 Ru ( 0.000000, 0.000000, -0.377515) 55 Ru ( 0.000000, 0.000000, -0.143971) 56 Ru ( 0.000000, 0.000000, 0.565960) 57 Ru ( 0.000000, 0.000000, -0.078107) 58 Ru ( 0.000000, 0.000000, 0.041089) 59 Ru ( 0.000000, 0.000000, 0.013059) 60 Ru ( 0.000000, 0.000000, -0.080161) 61 Ru ( 0.000000, 0.000000, -0.143382) 62 Ru ( 0.000000, 0.000000, 0.583397) 63 Ru ( 0.000000, 0.000000, -0.078218) 64 Ru ( 0.000000, 0.000000, 0.020878) 65 Ru ( 0.000000, 0.000000, 0.009398) 66 Ru ( 0.000000, 0.000000, -0.046624) 67 Ru ( 0.000000, 0.000000, -0.368367) 68 O ( 0.000000, 0.000000, -0.089191) 69 Ni ( 0.000000, 0.000000, 1.123606) 70 Ni ( 0.000000, 0.000000, 1.114630) 71 O ( 0.000000, 0.000000, 0.026494) 72 Ni ( 0.000000, 0.000000, 0.898181) 73 H ( 0.000000, 0.000000, 0.000395) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +404.526251 Potential: -554.768569 External: +0.000000 XC: -391.515787 Entropy (-ST): -1.626178 Local: +23.882859 -------------------------- Free energy: -519.501424 Extrapolated: -518.688335 Dipole-layer corrected work functions: 5.649477, 6.188267 eV Spin contamination: 2.554331 electrons Fermi level: -5.91887 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12831 0.29678 -5.86952 0.12636 0 338 -6.04980 0.26246 -5.85800 0.11745 0 339 -5.99232 0.22526 -5.83537 0.10086 0 340 -5.97259 0.21039 -5.78520 0.06935 1 337 -6.07905 0.27742 -5.92204 0.16931 1 338 -6.07090 0.27353 -5.83035 0.09737 1 339 -6.04992 0.26253 -5.78795 0.07087 1 340 -5.99220 0.22517 -5.78512 0.06931 No gap Forces in eV/Ang: 0 O -0.00361 -0.00065 -0.31211 1 O 0.00033 0.00026 0.43598 2 O -0.47519 -0.00230 -0.67041 3 O 0.47590 -0.00265 -0.67125 4 O -0.01344 -0.00041 0.03979 5 O -0.00678 -0.00226 0.37326 6 O -0.00789 0.01434 -0.07048 7 O 0.00875 0.01465 -0.07470 8 O 0.02379 0.00075 0.15819 9 O -0.00974 -0.00012 -0.09209 10 O -0.00486 -0.01672 -0.02227 11 O 0.01314 -0.01046 -0.01828 12 O 0.03487 -0.00062 0.00069 13 O 0.03193 0.07010 -0.06867 14 O 0.00085 0.00475 -0.35566 15 O -0.00104 0.01937 0.39984 16 O -0.46686 -0.00000 -0.67047 17 O 0.46626 -0.00000 -0.67024 18 O 0.00487 -0.00901 -0.04653 19 O -0.01056 -0.07486 0.51936 20 O -0.06141 -0.00097 -0.03135 21 O 0.05852 -0.00096 -0.03530 22 O 0.01879 -0.05954 0.07297 23 O -0.00701 -0.01721 -0.06425 24 O 0.01998 0.00147 0.02252 25 O -0.02473 0.00461 -0.00298 26 O -0.02285 -0.05164 0.09166 27 O -0.32372 0.01406 -0.01398 28 O 0.09301 0.04242 -0.01776 29 O 0.00092 -0.00582 -0.35530 30 O -0.00092 -0.01906 0.39984 31 O -0.47525 0.00226 -0.67045 32 O 0.47595 0.00260 -0.67130 33 O 0.00602 0.00832 -0.04448 34 O -0.01109 0.06607 0.51798 35 O -0.00773 -0.01543 -0.07034 36 O 0.00871 -0.01586 -0.07472 37 O 0.01808 0.05597 0.07443 38 O -0.01228 0.01590 -0.08212 39 O -0.01314 0.02281 -0.01739 40 O 0.01654 0.01693 -0.01422 41 O -0.02327 0.05441 0.09077 42 O 0.02070 -0.06393 -0.07444 43 O 0.05870 -0.06061 -0.04671 44 O 0.00074 0.00008 1.52035 45 O -0.00022 -0.00275 1.51199 46 O -0.00021 0.00307 1.51208 47 Ru -0.00057 0.00001 1.64873 48 Ru -0.00191 0.02069 -2.46608 49 Ru -0.00444 -0.00133 0.09593 50 Ru 0.00775 0.00240 -0.30924 51 Ru 0.01003 0.00353 -0.15651 52 Ru -0.00359 0.01781 0.00243 53 Ru -0.04237 -0.01286 0.07465 54 Ru -0.06828 -0.00740 -0.03655 55 Ru 0.00011 -0.00119 1.65964 56 Ru 0.00129 -0.00019 -2.42937 57 Ru 0.00440 -0.07362 0.28113 58 Ru -0.00036 0.00042 -0.33948 59 Ru 0.00340 0.07747 0.00022 60 Ru 0.00065 -0.00116 0.07036 61 Ru 0.00011 0.00109 1.65969 62 Ru -0.00194 -0.02057 -2.46631 63 Ru 0.00382 0.07096 0.27815 64 Ru 0.00751 -0.00034 -0.31001 65 Ru 0.00314 -0.07878 0.00392 66 Ru -0.00358 -0.01575 0.00583 67 Ru -0.06239 -0.00709 -0.03182 68 O -0.00748 -0.01462 0.14104 69 Ni 0.05733 0.00988 0.06687 70 Ni 0.05168 -0.02016 0.06777 71 O 0.04326 0.08488 -0.03695 72 Ni 0.11583 0.00312 0.12544 73 H -0.01345 -0.00306 0.07458 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196811 -0.000769 20.146452 ( 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 0.018540 -0.002146 23.371762 ( 0.0000, 0.0000, 0.0000) 9 O 3.200614 -0.001047 22.759291 ( 0.0000, 0.0000, 0.0000) 10 O 1.241171 1.541128 21.417417 ( 0.0000, 0.0000, 0.0000) 11 O 5.150108 1.538213 21.417821 ( 0.0000, 0.0000, 0.0000) 12 O 0.034815 -0.000392 25.772918 ( 0.0000, 0.0000, 0.0000) 13 O 4.447418 1.536677 24.707414 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.195728 3.098559 20.163994 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002497 3.053826 23.361259 ( 0.0000, 0.0000, 0.0000) 23 O 3.191785 3.103652 22.584424 ( 0.0000, 0.0000, 0.0000) 24 O 1.233870 4.662022 21.409589 ( 0.0000, 0.0000, 0.0000) 25 O 5.153181 4.661421 21.416742 ( 0.0000, 0.0000, 0.0000) 26 O 0.001939 2.994660 25.903117 ( 0.0000, 0.0000, 0.0000) 27 O 4.397108 4.660596 24.811437 ( 0.0000, 0.0000, 0.0000) 28 O 1.898064 4.659758 24.911260 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195735 6.225621 20.163759 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002663 6.272078 23.361116 ( 0.0000, 0.0000, 0.0000) 38 O 3.192870 6.221048 22.586160 ( 0.0000, 0.0000, 0.0000) 39 O 1.241645 7.782830 21.416134 ( 0.0000, 0.0000, 0.0000) 40 O 5.149894 7.785955 21.416555 ( 0.0000, 0.0000, 0.0000) 41 O 0.001729 6.328161 25.902209 ( 0.0000, 0.0000, 0.0000) 42 O 4.446648 7.788969 24.712681 ( 0.0000, 0.0000, 0.0000) 43 O 2.008552 7.764438 24.719685 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001435 -0.001238 21.442124 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195452 1.512649 21.453515 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.221575 -0.000235 24.951779 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029369 1.609242 24.737746 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003907 3.097535 21.441968 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193504 4.662378 21.408000 ( 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 -0.003872 6.226765 21.441832 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195664 7.810993 21.453421 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029166 7.716188 24.738710 ( 0.0000, 0.0000, 0.0000) 68 O 3.203308 0.008176 26.640880 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.257309 6.208788 24.523645 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.257537 3.115105 24.521113 ( 0.0000, 0.0000, 2.8000) 71 O 2.007796 1.559771 24.713618 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.120488 4.661641 24.674954 ( 0.0000, 0.0000, 2.8000) 73 H 1.887058 4.659930 25.887173 ( 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 05:15:51 -3.40 +inf -518.713156 3 1 +4.1323 iter: 2 05:16:55 -3.28 -3.00 -520.100714 3 1 +4.8351 iter: 3 05:18:00 -3.35 -2.00 -518.695796 3 1 +4.5499 iter: 4 05:19:04 -3.82 -2.96 -518.688531 3 1 +4.3406 iter: 5 05:20:08 -4.20 -3.63 -518.695294 3 1 +4.2694 iter: 6 05:21:11 -4.69 -3.53 -518.692784 3 1 +4.2681 iter: 7 05:22:15 -5.24 -3.85 -518.693571 2 1 +4.2704 iter: 8 05:23:19 -5.70 -3.85 -518.692829 2 1 +4.2740 iter: 9 05:24:23 -5.71 -3.99 -518.695717 3 1 +4.2404 iter: 10 05:25:27 -5.69 -3.50 -518.692117 2 1 +4.2666 iter: 11 05:26:31 -6.17 -4.21 -518.692848 2 1 +4.2704 iter: 12 05:27:35 -6.19 -4.28 -518.692334 2 1 +4.2706 iter: 13 05:28:39 -6.33 -4.35 -518.693091 2 1 +4.2665 iter: 14 05:29:43 -6.68 -4.26 -518.692610 2 1 +4.2704 iter: 15 05:30:48 -7.11 -4.66 -518.692811 2 1 +4.2692 iter: 16 05:31:52 -7.37 -4.68 -518.692641 2 1 +4.2702 iter: 17 05:32:55 -7.64 -4.67 -518.692735 2 1 +4.2687 Converged after 17 iterations. Dipole moment: (-61.244841, -48.848567, -0.179934) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.273471) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001572) 1 O ( 0.000000, 0.000000, 0.027049) 2 O ( 0.000000, 0.000000, -0.010102) 3 O ( 0.000000, 0.000000, -0.010104) 4 O ( 0.000000, 0.000000, -0.019962) 5 O ( 0.000000, 0.000000, -0.002505) 6 O ( 0.000000, 0.000000, -0.000622) 7 O ( 0.000000, 0.000000, -0.000620) 8 O ( 0.000000, 0.000000, 0.022411) 9 O ( 0.000000, 0.000000, 0.006424) 10 O ( 0.000000, 0.000000, 0.002447) 11 O ( 0.000000, 0.000000, 0.000692) 12 O ( 0.000000, 0.000000, 0.024826) 13 O ( 0.000000, 0.000000, 0.040357) 14 O ( 0.000000, 0.000000, 0.000705) 15 O ( 0.000000, 0.000000, 0.025280) 16 O ( 0.000000, 0.000000, -0.009491) 17 O ( 0.000000, 0.000000, -0.009297) 18 O ( 0.000000, 0.000000, -0.007323) 19 O ( 0.000000, 0.000000, -0.000027) 20 O ( 0.000000, 0.000000, -0.000904) 21 O ( 0.000000, 0.000000, -0.001013) 22 O ( 0.000000, 0.000000, 0.059056) 23 O ( 0.000000, 0.000000, 0.062527) 24 O ( 0.000000, 0.000000, -0.002407) 25 O ( 0.000000, 0.000000, -0.002501) 26 O ( 0.000000, 0.000000, -0.142391) 27 O ( 0.000000, 0.000000, 0.097408) 28 O ( 0.000000, 0.000000, 0.049353) 29 O ( 0.000000, 0.000000, 0.000747) 30 O ( 0.000000, 0.000000, 0.025287) 31 O ( 0.000000, 0.000000, -0.010085) 32 O ( 0.000000, 0.000000, -0.010088) 33 O ( 0.000000, 0.000000, -0.007369) 34 O ( 0.000000, 0.000000, -0.000058) 35 O ( 0.000000, 0.000000, -0.000647) 36 O ( 0.000000, 0.000000, -0.000636) 37 O ( 0.000000, 0.000000, 0.059303) 38 O ( 0.000000, 0.000000, 0.063326) 39 O ( 0.000000, 0.000000, 0.002427) 40 O ( 0.000000, 0.000000, 0.000710) 41 O ( 0.000000, 0.000000, -0.141981) 42 O ( 0.000000, 0.000000, 0.040738) 43 O ( 0.000000, 0.000000, 0.027326) 44 O ( 0.000000, 0.000000, 0.141979) 45 O ( 0.000000, 0.000000, 0.139987) 46 O ( 0.000000, 0.000000, 0.139961) 47 Ru ( 0.000000, 0.000000, -0.147142) 48 Ru ( 0.000000, 0.000000, 0.586053) 49 Ru ( 0.000000, 0.000000, -0.083021) 50 Ru ( 0.000000, 0.000000, 0.020097) 51 Ru ( 0.000000, 0.000000, 0.129712) 52 Ru ( 0.000000, 0.000000, -0.051884) 53 Ru ( 0.000000, 0.000000, -0.052824) 54 Ru ( 0.000000, 0.000000, -0.379812) 55 Ru ( 0.000000, 0.000000, -0.145990) 56 Ru ( 0.000000, 0.000000, 0.567709) 57 Ru ( 0.000000, 0.000000, -0.078333) 58 Ru ( 0.000000, 0.000000, 0.040612) 59 Ru ( 0.000000, 0.000000, 0.016411) 60 Ru ( 0.000000, 0.000000, -0.082961) 61 Ru ( 0.000000, 0.000000, -0.145487) 62 Ru ( 0.000000, 0.000000, 0.586071) 63 Ru ( 0.000000, 0.000000, -0.078418) 64 Ru ( 0.000000, 0.000000, 0.020520) 65 Ru ( 0.000000, 0.000000, 0.013217) 66 Ru ( 0.000000, 0.000000, -0.048665) 67 Ru ( 0.000000, 0.000000, -0.372741) 68 O ( 0.000000, 0.000000, -0.090087) 69 Ni ( 0.000000, 0.000000, 1.124745) 70 Ni ( 0.000000, 0.000000, 1.116259) 71 O ( 0.000000, 0.000000, 0.026742) 72 Ni ( 0.000000, 0.000000, 0.905212) 73 H ( 0.000000, 0.000000, 0.000384) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +404.081923 Potential: -554.410152 External: +0.000000 XC: -391.439530 Entropy (-ST): -1.626360 Local: +23.888203 -------------------------- Free energy: -519.505915 Extrapolated: -518.692735 Dipole-layer corrected work functions: 5.649046, 6.194950 eV Spin contamination: 2.579916 electrons Fermi level: -5.92200 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13089 0.29661 -5.87322 0.12681 0 338 -6.05258 0.26227 -5.86225 0.11831 0 339 -5.99393 0.22415 -5.83963 0.10166 0 340 -5.97503 0.20985 -5.78851 0.06945 1 337 -6.08257 0.27761 -5.92578 0.16982 1 338 -6.07416 0.27359 -5.83387 0.09763 1 339 -6.05126 0.26153 -5.79201 0.07140 1 340 -5.99375 0.22402 -5.78885 0.06964 No gap Forces in eV/Ang: 0 O -0.00351 -0.00067 -0.30981 1 O 0.00048 0.00026 0.43609 2 O -0.47550 -0.00239 -0.67027 3 O 0.47622 -0.00275 -0.67107 4 O -0.01087 -0.00041 0.04078 5 O -0.00714 -0.00211 0.36424 6 O -0.00840 0.01266 -0.07095 7 O 0.00916 0.01317 -0.07551 8 O 0.01990 0.00101 0.09550 9 O -0.01020 0.00082 -0.06275 10 O -0.00800 -0.00684 -0.01844 11 O 0.01304 -0.00241 -0.01379 12 O 0.03025 -0.00107 0.00727 13 O 0.01417 0.03185 -0.06023 14 O 0.00092 0.00432 -0.35437 15 O -0.00108 0.01929 0.40073 16 O -0.46694 0.00002 -0.67034 17 O 0.46636 0.00001 -0.67007 18 O 0.00453 0.00166 -0.02529 19 O -0.01067 -0.07105 0.52125 20 O -0.06091 -0.00100 -0.03283 21 O 0.05796 -0.00097 -0.03649 22 O 0.01527 -0.04199 0.04876 23 O -0.00737 -0.01211 -0.01777 24 O 0.01953 0.00100 0.02110 25 O -0.01961 0.00387 0.00302 26 O -0.02024 -0.07982 0.05527 27 O -0.20352 0.01668 -0.01982 28 O 0.06041 0.03615 -0.02498 29 O 0.00098 -0.00534 -0.35399 30 O -0.00098 -0.01893 0.40075 31 O -0.47557 0.00233 -0.67031 32 O 0.47629 0.00269 -0.67111 33 O 0.00543 -0.00183 -0.02416 34 O -0.01113 0.06233 0.52024 35 O -0.00828 -0.01383 -0.07078 36 O 0.00917 -0.01446 -0.07545 37 O 0.01446 0.03881 0.04970 38 O -0.01133 0.01070 -0.03129 39 O -0.01449 0.01226 -0.01418 40 O 0.01590 0.00777 -0.01012 41 O -0.02082 0.07848 0.06139 42 O 0.00720 -0.02865 -0.06264 43 O 0.05512 -0.04387 -0.03724 44 O 0.00073 0.00007 1.52102 45 O -0.00022 -0.00331 1.51302 46 O -0.00021 0.00368 1.51312 47 Ru -0.00055 -0.00002 1.64847 48 Ru -0.00198 0.02062 -2.46513 49 Ru -0.00476 -0.00149 0.10536 50 Ru 0.00754 0.00586 -0.30932 51 Ru 0.00785 0.00344 -0.09705 52 Ru 0.00005 0.00213 -0.01694 53 Ru -0.02867 -0.00505 0.09720 54 Ru -0.03913 0.03359 0.00476 55 Ru 0.00013 -0.00125 1.65959 56 Ru 0.00127 -0.00016 -2.42918 57 Ru 0.00456 -0.07280 0.27930 58 Ru -0.00049 0.00050 -0.33896 59 Ru 0.00400 0.02714 0.00925 60 Ru -0.00022 -0.00122 0.00321 61 Ru 0.00013 0.00119 1.65961 62 Ru -0.00199 -0.02056 -2.46538 63 Ru 0.00405 0.07004 0.27668 64 Ru 0.00730 -0.00389 -0.30993 65 Ru 0.00343 -0.02652 0.01197 66 Ru -0.00045 0.00023 -0.01548 67 Ru -0.03561 -0.04067 0.00648 68 O -0.00456 -0.01637 0.09902 69 Ni 0.03368 0.01307 0.04669 70 Ni 0.02895 -0.01927 0.04910 71 O 0.04531 0.06139 -0.03139 72 Ni 0.05000 0.00236 0.12639 73 H -0.00927 -0.00190 0.08726 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196358 -0.000728 20.146966 ( 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 0.019526 -0.001945 23.375345 ( 0.0000, 0.0000, 0.0000) 9 O 3.199920 -0.001003 22.755675 ( 0.0000, 0.0000, 0.0000) 10 O 1.241327 1.540482 21.416084 ( 0.0000, 0.0000, 0.0000) 11 O 5.150283 1.537607 21.416663 ( 0.0000, 0.0000, 0.0000) 12 O 0.035991 -0.000366 25.773790 ( 0.0000, 0.0000, 0.0000) 13 O 4.448497 1.535440 24.704776 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.195945 3.098209 20.162527 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001867 3.048713 23.362918 ( 0.0000, 0.0000, 0.0000) 23 O 3.191955 3.102926 22.582341 ( 0.0000, 0.0000, 0.0000) 24 O 1.234174 4.662133 21.410777 ( 0.0000, 0.0000, 0.0000) 25 O 5.153416 4.661625 21.417121 ( 0.0000, 0.0000, 0.0000) 26 O 0.000526 2.986758 25.909781 ( 0.0000, 0.0000, 0.0000) 27 O 4.389454 4.661312 24.811593 ( 0.0000, 0.0000, 0.0000) 28 O 1.897600 4.660999 24.914407 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195983 6.226107 20.162325 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002086 6.276982 23.362825 ( 0.0000, 0.0000, 0.0000) 38 O 3.192886 6.221850 22.583502 ( 0.0000, 0.0000, 0.0000) 39 O 1.241525 7.783729 21.414985 ( 0.0000, 0.0000, 0.0000) 40 O 5.150205 7.786840 21.415516 ( 0.0000, 0.0000, 0.0000) 41 O 0.000238 6.336326 25.908934 ( 0.0000, 0.0000, 0.0000) 42 O 4.447212 7.790529 24.709438 ( 0.0000, 0.0000, 0.0000) 43 O 2.010695 7.764246 24.718370 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001162 -0.001073 21.437952 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195452 1.513184 21.453540 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220726 -0.000502 24.957290 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027964 1.606978 24.737397 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003597 3.098794 21.442035 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193816 4.662399 21.410053 ( 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 -0.003564 6.225564 21.441965 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195678 7.810735 21.453508 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.027905 7.718288 24.738368 ( 0.0000, 0.0000, 0.0000) 68 O 3.204020 0.006885 26.647176 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.259912 6.209247 24.523071 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.260104 3.114414 24.520923 ( 0.0000, 0.0000, 2.8000) 71 O 2.009593 1.560542 24.712841 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.117502 4.661715 24.682226 ( 0.0000, 0.0000, 2.8000) 73 H 1.885847 4.660053 25.891626 ( 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 05:35:14 -2.76 +inf -518.759013 3 1 +4.4609 iter: 2 05:36:18 -2.66 -2.70 -524.504269 3 1 +3.1295 iter: 3 05:37:22 -2.60 -1.75 -518.600771 3 1 +4.0877 iter: 4 05:38:27 -3.25 -2.94 -518.686398 3 1 +4.2592 iter: 5 05:39:31 -3.72 -3.21 -518.697585 3 1 +4.3339 iter: 6 05:40:35 -4.16 -3.37 -518.699458 3 1 +4.3013 iter: 7 05:41:39 -4.66 -3.62 -518.701073 2 1 +4.2648 iter: 8 05:42:43 -5.01 -3.51 -518.699151 2 1 +4.3184 iter: 9 05:43:47 -5.25 -3.33 -518.701404 2 1 +4.2867 iter: 10 05:44:51 -5.27 -3.70 -518.699981 3 1 +4.2687 iter: 11 05:45:55 -5.47 -3.74 -518.699496 2 1 +4.2836 iter: 12 05:46:59 -5.82 -3.90 -518.698819 2 1 +4.2863 iter: 13 05:48:03 -5.93 -3.99 -518.699642 2 1 +4.2795 iter: 14 05:49:07 -5.98 -4.17 -518.699153 2 1 +4.2852 iter: 15 05:50:11 -6.51 -4.17 -518.699591 2 1 +4.2838 iter: 16 05:51:15 -7.06 -4.43 -518.699468 2 1 +4.2833 iter: 17 05:52:19 -7.30 -4.41 -518.699441 2 1 +4.2873 iter: 18 05:53:23 -7.07 -4.22 -518.699680 2 1 +4.2841 iter: 19 05:54:27 -6.87 -4.54 -518.699901 2 1 +4.2817 iter: 20 05:55:31 -7.33 -4.73 -518.699834 2 1 +4.2815 iter: 21 05:56:35 -7.54 -4.73 -518.700184 2 1 +4.2795 Converged after 21 iterations. Dipole moment: (-61.258566, -48.765466, -0.181480) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.280736) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001478) 1 O ( 0.000000, 0.000000, 0.027087) 2 O ( 0.000000, 0.000000, -0.010098) 3 O ( 0.000000, 0.000000, -0.010097) 4 O ( 0.000000, 0.000000, -0.019871) 5 O ( 0.000000, 0.000000, -0.002477) 6 O ( 0.000000, 0.000000, -0.000594) 7 O ( 0.000000, 0.000000, -0.000606) 8 O ( 0.000000, 0.000000, 0.022254) 9 O ( 0.000000, 0.000000, 0.006818) 10 O ( 0.000000, 0.000000, 0.002498) 11 O ( 0.000000, 0.000000, 0.000788) 12 O ( 0.000000, 0.000000, 0.024602) 13 O ( 0.000000, 0.000000, 0.040637) 14 O ( 0.000000, 0.000000, 0.000686) 15 O ( 0.000000, 0.000000, 0.025347) 16 O ( 0.000000, 0.000000, -0.009429) 17 O ( 0.000000, 0.000000, -0.009240) 18 O ( 0.000000, 0.000000, -0.007379) 19 O ( 0.000000, 0.000000, -0.000041) 20 O ( 0.000000, 0.000000, -0.000858) 21 O ( 0.000000, 0.000000, -0.000975) 22 O ( 0.000000, 0.000000, 0.059784) 23 O ( 0.000000, 0.000000, 0.061395) 24 O ( 0.000000, 0.000000, -0.002260) 25 O ( 0.000000, 0.000000, -0.002306) 26 O ( 0.000000, 0.000000, -0.142470) 27 O ( 0.000000, 0.000000, 0.096800) 28 O ( 0.000000, 0.000000, 0.049257) 29 O ( 0.000000, 0.000000, 0.000723) 30 O ( 0.000000, 0.000000, 0.025355) 31 O ( 0.000000, 0.000000, -0.010084) 32 O ( 0.000000, 0.000000, -0.010083) 33 O ( 0.000000, 0.000000, -0.007416) 34 O ( 0.000000, 0.000000, -0.000059) 35 O ( 0.000000, 0.000000, -0.000616) 36 O ( 0.000000, 0.000000, -0.000622) 37 O ( 0.000000, 0.000000, 0.059929) 38 O ( 0.000000, 0.000000, 0.061970) 39 O ( 0.000000, 0.000000, 0.002487) 40 O ( 0.000000, 0.000000, 0.000807) 41 O ( 0.000000, 0.000000, -0.142502) 42 O ( 0.000000, 0.000000, 0.040878) 43 O ( 0.000000, 0.000000, 0.027542) 44 O ( 0.000000, 0.000000, 0.141687) 45 O ( 0.000000, 0.000000, 0.139786) 46 O ( 0.000000, 0.000000, 0.139761) 47 Ru ( 0.000000, 0.000000, -0.147785) 48 Ru ( 0.000000, 0.000000, 0.584496) 49 Ru ( 0.000000, 0.000000, -0.082137) 50 Ru ( 0.000000, 0.000000, 0.019681) 51 Ru ( 0.000000, 0.000000, 0.130153) 52 Ru ( 0.000000, 0.000000, -0.051729) 53 Ru ( 0.000000, 0.000000, -0.053890) 54 Ru ( 0.000000, 0.000000, -0.378724) 55 Ru ( 0.000000, 0.000000, -0.145024) 56 Ru ( 0.000000, 0.000000, 0.566655) 57 Ru ( 0.000000, 0.000000, -0.077768) 58 Ru ( 0.000000, 0.000000, 0.039946) 59 Ru ( 0.000000, 0.000000, 0.019880) 60 Ru ( 0.000000, 0.000000, -0.087086) 61 Ru ( 0.000000, 0.000000, -0.144607) 62 Ru ( 0.000000, 0.000000, 0.584516) 63 Ru ( 0.000000, 0.000000, -0.077847) 64 Ru ( 0.000000, 0.000000, 0.020013) 65 Ru ( 0.000000, 0.000000, 0.017088) 66 Ru ( 0.000000, 0.000000, -0.049197) 67 Ru ( 0.000000, 0.000000, -0.373625) 68 O ( 0.000000, 0.000000, -0.090505) 69 Ni ( 0.000000, 0.000000, 1.119726) 70 Ni ( 0.000000, 0.000000, 1.113183) 71 O ( 0.000000, 0.000000, 0.027137) 72 Ni ( 0.000000, 0.000000, 0.920412) 73 H ( 0.000000, 0.000000, 0.000395) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +403.842327 Potential: -554.246818 External: +0.000000 XC: -391.371789 Entropy (-ST): -1.623640 Local: +23.887916 -------------------------- Free energy: -519.512004 Extrapolated: -518.700184 Dipole-layer corrected work functions: 5.648467, 6.199062 eV Spin contamination: 2.576261 electrons Fermi level: -5.92376 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13396 0.29703 -5.87534 0.12708 0 338 -6.05610 0.26325 -5.86363 0.11801 0 339 -5.99530 0.22386 -5.84342 0.10310 0 340 -5.97938 0.21186 -5.79112 0.06992 1 337 -6.08584 0.27830 -5.92795 0.17016 1 338 -6.07654 0.27389 -5.83568 0.09767 1 339 -6.05272 0.26135 -5.79291 0.07091 1 340 -5.99490 0.22356 -5.78708 0.06771 No gap Forces in eV/Ang: 0 O -0.00331 -0.00062 -0.30945 1 O 0.00083 0.00026 0.43539 2 O -0.47430 -0.00226 -0.67045 3 O 0.47501 -0.00266 -0.67118 4 O -0.00671 0.00015 0.04139 5 O -0.00697 -0.00168 0.34737 6 O -0.00886 0.01136 -0.07032 7 O 0.00955 0.01222 -0.07510 8 O 0.01382 0.00153 -0.00396 9 O -0.01234 0.00172 -0.01968 10 O -0.01149 0.00900 -0.01777 11 O 0.01176 0.01232 -0.01096 12 O 0.02582 -0.00220 0.00285 13 O -0.02209 0.01891 -0.05170 14 O 0.00086 0.00234 -0.35352 15 O -0.00118 0.01870 0.40041 16 O -0.46558 0.00000 -0.67035 17 O 0.46501 -0.00000 -0.67010 18 O 0.00448 0.02093 0.00742 19 O -0.01057 -0.06190 0.52552 20 O -0.05874 -0.00095 -0.03360 21 O 0.05614 -0.00089 -0.03695 22 O 0.01554 -0.01389 0.02021 23 O -0.01190 -0.00266 0.04802 24 O 0.01964 0.00018 0.01889 25 O -0.01890 0.00249 0.00932 26 O -0.01765 -0.07871 0.01064 27 O -0.03740 0.00364 -0.01243 28 O 0.04318 0.01941 0.03535 29 O 0.00090 -0.00327 -0.35307 30 O -0.00111 -0.01833 0.40040 31 O -0.47436 0.00222 -0.67048 32 O 0.47506 0.00262 -0.67121 33 O 0.00532 -0.02052 0.00830 34 O -0.01094 0.05375 0.52484 35 O -0.00879 -0.01244 -0.07017 36 O 0.00959 -0.01343 -0.07503 37 O 0.01505 0.01258 0.02120 38 O -0.01602 0.00065 0.04597 39 O -0.01467 -0.00407 -0.01358 40 O 0.01398 -0.00904 -0.00776 41 O -0.01972 0.08010 0.00716 42 O -0.01938 -0.02842 -0.04454 43 O 0.04387 -0.03519 -0.02703 44 O 0.00069 0.00010 1.52288 45 O -0.00019 -0.00381 1.51493 46 O -0.00018 0.00414 1.51502 47 Ru -0.00051 0.00000 1.64656 48 Ru -0.00204 0.02085 -2.46490 49 Ru -0.00611 -0.00142 0.11058 50 Ru 0.00722 0.01391 -0.31165 51 Ru 0.00719 0.00341 -0.01953 52 Ru 0.00297 -0.01866 -0.03814 53 Ru -0.01966 0.00402 0.09703 54 Ru -0.00099 0.06276 0.03161 55 Ru 0.00014 -0.00136 1.65698 56 Ru 0.00132 -0.00016 -2.43073 57 Ru 0.00507 -0.07204 0.27788 58 Ru -0.00077 0.00054 -0.33713 59 Ru 0.00407 -0.03275 0.02262 60 Ru -0.00422 -0.00107 -0.07799 61 Ru 0.00014 0.00128 1.65692 62 Ru -0.00204 -0.02081 -2.46512 63 Ru 0.00470 0.06928 0.27574 64 Ru 0.00697 -0.01212 -0.31195 65 Ru 0.00288 0.03652 0.02425 66 Ru 0.00120 0.02041 -0.03887 67 Ru -0.00061 -0.06197 0.03169 68 O -0.01120 -0.02194 0.06145 69 Ni -0.01867 0.01859 0.04516 70 Ni -0.02213 -0.01269 0.04712 71 O 0.04763 0.03902 -0.01985 72 Ni -0.05763 0.00411 0.12243 73 H 0.00912 -0.00130 0.03095 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.195908 -0.000656 20.147603 ( 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 0.020625 -0.001683 23.377339 ( 0.0000, 0.0000, 0.0000) 9 O 3.198977 -0.000922 22.752284 ( 0.0000, 0.0000, 0.0000) 10 O 1.241444 1.540068 21.414460 ( 0.0000, 0.0000, 0.0000) 11 O 5.150447 1.537216 21.415306 ( 0.0000, 0.0000, 0.0000) 12 O 0.037331 -0.000348 25.775044 ( 0.0000, 0.0000, 0.0000) 13 O 4.449003 1.533139 24.701699 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196226 3.098317 20.161608 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001117 3.042707 23.364320 ( 0.0000, 0.0000, 0.0000) 23 O 3.192093 3.102283 22.581579 ( 0.0000, 0.0000, 0.0000) 24 O 1.234614 4.662256 21.412185 ( 0.0000, 0.0000, 0.0000) 25 O 5.153697 4.661848 21.417756 ( 0.0000, 0.0000, 0.0000) 26 O -0.001160 2.975846 25.916789 ( 0.0000, 0.0000, 0.0000) 27 O 4.384335 4.661940 24.811976 ( 0.0000, 0.0000, 0.0000) 28 O 1.896116 4.662101 24.919080 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196301 6.226201 20.161443 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001396 6.282785 23.364291 ( 0.0000, 0.0000, 0.0000) 38 O 3.192853 6.222592 22.582271 ( 0.0000, 0.0000, 0.0000) 39 O 1.241379 7.784451 21.413586 ( 0.0000, 0.0000, 0.0000) 40 O 5.150521 7.787531 21.414293 ( 0.0000, 0.0000, 0.0000) 41 O -0.001549 6.347702 25.915828 ( 0.0000, 0.0000, 0.0000) 42 O 4.447391 7.792919 24.705817 ( 0.0000, 0.0000, 0.0000) 43 O 2.012869 7.764592 24.717084 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000830 -0.000869 21.434496 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195531 1.513118 21.452831 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219896 -0.000628 24.964128 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027241 1.605281 24.737824 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003195 3.098744 21.442366 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194128 4.662438 21.410167 ( 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 -0.003180 6.225755 21.442360 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195746 7.811141 21.452824 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.027262 7.719919 24.738750 ( 0.0000, 0.0000, 0.0000) 68 O 3.204825 0.005108 26.654359 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.261900 6.209931 24.522158 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.262102 3.113728 24.520491 ( 0.0000, 0.0000, 2.8000) 71 O 2.011687 1.560607 24.712242 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.116345 4.661851 24.691366 ( 0.0000, 0.0000, 2.8000) 73 H 1.884690 4.660235 25.896714 ( 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 05:58:55 -2.67 +inf -519.560376 3 1 +4.8293 iter: 2 05:59:59 -1.51 -2.12 -610.644647 33 1 +3.3168 iter: 3 06:01:03 -1.65 -1.24 -519.065183 36 1 +3.7603 iter: 4 06:02:07 -2.41 -2.30 -518.797024 3 1 +4.4578 iter: 5 06:03:11 -2.93 -2.71 -518.846225 3 1 +4.1398 iter: 6 06:04:15 -3.38 -2.56 -518.744970 3 1 +4.1893 iter: 7 06:05:19 -3.49 -2.86 -518.712736 3 1 +4.4089 iter: 8 06:06:23 -4.10 -2.92 -518.708001 3 1 +4.3428 iter: 9 06:07:27 -4.63 -3.47 -518.703227 3 1 +4.3510 iter: 10 06:08:31 -4.98 -3.54 -518.707885 2 1 +4.3054 iter: 11 06:09:35 -5.32 -3.44 -518.703206 2 1 +4.3415 iter: 12 06:10:39 -5.43 -3.66 -518.704352 2 1 +4.3261 iter: 13 06:11:44 -5.60 -3.76 -518.704118 2 1 +4.3310 iter: 14 06:12:48 -5.73 -3.95 -518.703086 3 1 +4.3338 iter: 15 06:13:52 -5.88 -4.17 -518.703443 2 1 +4.3408 iter: 16 06:14:56 -6.31 -4.11 -518.703974 2 1 +4.3337 iter: 17 06:16:00 -6.75 -4.23 -518.703403 2 1 +4.3399 iter: 18 06:17:04 -6.92 -4.16 -518.703466 2 1 +4.3408 iter: 19 06:18:08 -7.18 -4.18 -518.703682 2 1 +4.3421 iter: 20 06:19:12 -7.22 -4.21 -518.703823 2 1 +4.3403 iter: 21 06:20:15 -7.07 -4.41 -518.703871 2 1 +4.3452 iter: 22 06:21:20 -7.05 -4.20 -518.704324 2 1 +4.3437 iter: 23 06:22:23 -7.52 -4.58 -518.704238 2 1 +4.3416 Converged after 23 iterations. Dipole moment: (-61.279793, -48.662530, -0.179478) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.336926) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001407) 1 O ( 0.000000, 0.000000, 0.027063) 2 O ( 0.000000, 0.000000, -0.010042) 3 O ( 0.000000, 0.000000, -0.010038) 4 O ( 0.000000, 0.000000, -0.019557) 5 O ( 0.000000, 0.000000, -0.002438) 6 O ( 0.000000, 0.000000, -0.000557) 7 O ( 0.000000, 0.000000, -0.000586) 8 O ( 0.000000, 0.000000, 0.022114) 9 O ( 0.000000, 0.000000, 0.007158) 10 O ( 0.000000, 0.000000, 0.002478) 11 O ( 0.000000, 0.000000, 0.000851) 12 O ( 0.000000, 0.000000, 0.024420) 13 O ( 0.000000, 0.000000, 0.041222) 14 O ( 0.000000, 0.000000, 0.000748) 15 O ( 0.000000, 0.000000, 0.025377) 16 O ( 0.000000, 0.000000, -0.009337) 17 O ( 0.000000, 0.000000, -0.009154) 18 O ( 0.000000, 0.000000, -0.007338) 19 O ( 0.000000, 0.000000, -0.000025) 20 O ( 0.000000, 0.000000, -0.000803) 21 O ( 0.000000, 0.000000, -0.000937) 22 O ( 0.000000, 0.000000, 0.061475) 23 O ( 0.000000, 0.000000, 0.060814) 24 O ( 0.000000, 0.000000, -0.002068) 25 O ( 0.000000, 0.000000, -0.002027) 26 O ( 0.000000, 0.000000, -0.140035) 27 O ( 0.000000, 0.000000, 0.097578) 28 O ( 0.000000, 0.000000, 0.049576) 29 O ( 0.000000, 0.000000, 0.000779) 30 O ( 0.000000, 0.000000, 0.025386) 31 O ( 0.000000, 0.000000, -0.010030) 32 O ( 0.000000, 0.000000, -0.010027) 33 O ( 0.000000, 0.000000, -0.007364) 34 O ( 0.000000, 0.000000, -0.000033) 35 O ( 0.000000, 0.000000, -0.000574) 36 O ( 0.000000, 0.000000, -0.000600) 37 O ( 0.000000, 0.000000, 0.061536) 38 O ( 0.000000, 0.000000, 0.061169) 39 O ( 0.000000, 0.000000, 0.002470) 40 O ( 0.000000, 0.000000, 0.000865) 41 O ( 0.000000, 0.000000, -0.140402) 42 O ( 0.000000, 0.000000, 0.041331) 43 O ( 0.000000, 0.000000, 0.027879) 44 O ( 0.000000, 0.000000, 0.141162) 45 O ( 0.000000, 0.000000, 0.139387) 46 O ( 0.000000, 0.000000, 0.139365) 47 Ru ( 0.000000, 0.000000, -0.147112) 48 Ru ( 0.000000, 0.000000, 0.582594) 49 Ru ( 0.000000, 0.000000, -0.081289) 50 Ru ( 0.000000, 0.000000, 0.019450) 51 Ru ( 0.000000, 0.000000, 0.128663) 52 Ru ( 0.000000, 0.000000, -0.050389) 53 Ru ( 0.000000, 0.000000, -0.054286) 54 Ru ( 0.000000, 0.000000, -0.374663) 55 Ru ( 0.000000, 0.000000, -0.143708) 56 Ru ( 0.000000, 0.000000, 0.565625) 57 Ru ( 0.000000, 0.000000, -0.076774) 58 Ru ( 0.000000, 0.000000, 0.039337) 59 Ru ( 0.000000, 0.000000, 0.026149) 60 Ru ( 0.000000, 0.000000, -0.091002) 61 Ru ( 0.000000, 0.000000, -0.143357) 62 Ru ( 0.000000, 0.000000, 0.582607) 63 Ru ( 0.000000, 0.000000, -0.076855) 64 Ru ( 0.000000, 0.000000, 0.019731) 65 Ru ( 0.000000, 0.000000, 0.023715) 66 Ru ( 0.000000, 0.000000, -0.048576) 67 Ru ( 0.000000, 0.000000, -0.371359) 68 O ( 0.000000, 0.000000, -0.089961) 69 Ni ( 0.000000, 0.000000, 1.117688) 70 Ni ( 0.000000, 0.000000, 1.113496) 71 O ( 0.000000, 0.000000, 0.027656) 72 Ni ( 0.000000, 0.000000, 0.946210) 73 H ( 0.000000, 0.000000, 0.000402) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +403.858295 Potential: -554.277988 External: +0.000000 XC: -391.361384 Entropy (-ST): -1.621251 Local: +23.887465 -------------------------- Free energy: -519.514863 Extrapolated: -518.704238 Dipole-layer corrected work functions: 5.649258, 6.193780 eV Spin contamination: 2.554691 electrons Fermi level: -5.92152 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13352 0.29761 -5.87221 0.12639 0 338 -6.05747 0.26523 -5.86076 0.11754 0 339 -5.99593 0.22596 -5.84167 0.10345 0 340 -5.98203 0.21561 -5.78780 0.06933 1 337 -6.08696 0.27983 -5.92463 0.16926 1 338 -6.07433 0.27391 -5.83239 0.09695 1 339 -6.05300 0.26277 -5.78946 0.07024 1 340 -5.99407 0.22461 -5.77851 0.06436 No gap Forces in eV/Ang: 0 O -0.00301 -0.00055 -0.30484 1 O 0.00122 0.00023 0.43531 2 O -0.47487 -0.00221 -0.67246 3 O 0.47558 -0.00265 -0.67315 4 O -0.00016 0.00052 0.02007 5 O -0.00685 -0.00119 0.31658 6 O -0.00960 0.00976 -0.06980 7 O 0.01028 0.01133 -0.07488 8 O 0.01355 -0.00024 -0.08726 9 O -0.00575 0.00117 0.03306 10 O -0.01064 0.02197 -0.01138 11 O 0.00772 0.02355 -0.00448 12 O 0.02057 -0.00276 -0.00980 13 O -0.05216 0.01343 -0.02903 14 O 0.00081 0.00127 -0.35007 15 O -0.00131 0.01816 0.40061 16 O -0.46614 0.00001 -0.67226 17 O 0.46556 0.00000 -0.67206 18 O 0.00244 0.02956 0.02635 19 O -0.00995 -0.05213 0.52897 20 O -0.05774 -0.00085 -0.03514 21 O 0.05547 -0.00075 -0.03758 22 O 0.01515 0.04360 0.01125 23 O -0.01446 0.00671 0.05974 24 O 0.01130 -0.00082 0.01138 25 O -0.01291 0.00027 0.01442 26 O -0.01796 0.02571 0.04028 27 O 0.12159 -0.00758 -0.01058 28 O 0.04328 -0.00160 0.05793 29 O 0.00084 -0.00207 -0.34963 30 O -0.00127 -0.01778 0.40055 31 O -0.47493 0.00217 -0.67247 32 O 0.47563 0.00262 -0.67317 33 O 0.00271 -0.02846 0.02708 34 O -0.01019 0.04480 0.52873 35 O -0.00957 -0.01073 -0.06971 36 O 0.01036 -0.01244 -0.07478 37 O 0.01495 -0.04173 0.01040 38 O -0.01843 -0.00708 0.06457 39 O -0.00927 -0.01897 -0.00837 40 O 0.00817 -0.02312 -0.00202 41 O -0.02148 -0.00993 0.03798 42 O -0.03599 -0.03203 -0.01939 43 O 0.00908 -0.03095 -0.00384 44 O 0.00064 0.00010 1.52054 45 O -0.00014 -0.00411 1.51211 46 O -0.00014 0.00441 1.51219 47 Ru -0.00048 -0.00001 1.65013 48 Ru -0.00210 0.02078 -2.46959 49 Ru -0.00717 -0.00133 0.11008 50 Ru 0.00676 0.01829 -0.31646 51 Ru 0.00288 0.00334 0.05185 52 Ru 0.00527 -0.00925 -0.03225 53 Ru 0.00031 0.01020 0.07994 54 Ru 0.02957 0.03337 0.02024 55 Ru 0.00014 -0.00157 1.65987 56 Ru 0.00136 -0.00010 -2.43625 57 Ru 0.00544 -0.06992 0.27162 58 Ru -0.00069 0.00057 -0.33429 59 Ru 0.00206 -0.04759 0.02909 60 Ru -0.00377 -0.00126 -0.09329 61 Ru 0.00015 0.00151 1.65976 62 Ru -0.00209 -0.02080 -2.46977 63 Ru 0.00520 0.06733 0.27009 64 Ru 0.00650 -0.01686 -0.31649 65 Ru 0.00095 0.05360 0.02976 66 Ru 0.00272 0.01096 -0.03438 67 Ru 0.02689 -0.02434 0.01560 68 O 0.00035 -0.01977 -0.01423 69 Ni -0.05588 0.02026 0.04428 70 Ni -0.05833 -0.00551 0.04497 71 O 0.02419 0.02232 0.00576 72 Ni -0.12630 0.00382 0.10295 73 H 0.02988 -0.00022 0.00942 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.195819 -0.000658 20.148280 ( 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 0.020947 -0.001694 23.376837 ( 0.0000, 0.0000, 0.0000) 9 O 3.198843 -0.000902 22.752323 ( 0.0000, 0.0000, 0.0000) 10 O 1.241190 1.540361 21.414183 ( 0.0000, 0.0000, 0.0000) 11 O 5.150690 1.537584 21.415168 ( 0.0000, 0.0000, 0.0000) 12 O 0.037876 -0.000406 25.774828 ( 0.0000, 0.0000, 0.0000) 13 O 4.448279 1.534096 24.700824 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196291 3.098779 20.161782 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000755 3.043374 23.364901 ( 0.0000, 0.0000, 0.0000) 23 O 3.191772 3.102305 22.582351 ( 0.0000, 0.0000, 0.0000) 24 O 1.234965 4.662244 21.412478 ( 0.0000, 0.0000, 0.0000) 25 O 5.153241 4.661876 21.417943 ( 0.0000, 0.0000, 0.0000) 26 O -0.001529 2.976407 25.917434 ( 0.0000, 0.0000, 0.0000) 27 O 4.384240 4.661898 24.811618 ( 0.0000, 0.0000, 0.0000) 28 O 1.897699 4.662377 24.919562 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196378 6.225735 20.161638 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001040 6.282129 23.364869 ( 0.0000, 0.0000, 0.0000) 38 O 3.192433 6.222537 22.583027 ( 0.0000, 0.0000, 0.0000) 39 O 1.241097 7.784241 21.413387 ( 0.0000, 0.0000, 0.0000) 40 O 5.150792 7.787203 21.414223 ( 0.0000, 0.0000, 0.0000) 41 O -0.001971 6.347395 25.916428 ( 0.0000, 0.0000, 0.0000) 42 O 4.446857 7.791692 24.705125 ( 0.0000, 0.0000, 0.0000) 43 O 2.013487 7.763528 24.716692 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000718 -0.000797 21.434536 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195598 1.513017 21.452267 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219614 -0.000520 24.965642 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027308 1.606136 24.738042 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003155 3.098324 21.442899 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194032 4.662402 21.408849 ( 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 -0.003163 6.226264 21.442928 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195768 7.811262 21.452244 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.027324 7.719120 24.738937 ( 0.0000, 0.0000, 0.0000) 68 O 3.204645 0.004750 26.654882 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.261202 6.210340 24.523486 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.261312 3.113497 24.521810 ( 0.0000, 0.0000, 2.8000) 71 O 2.012445 1.561690 24.712032 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.117892 4.661935 24.693541 ( 0.0000, 0.0000, 2.8000) 73 H 1.885164 4.660187 25.897145 ( 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 06:24:42 -3.77 +inf -518.805464 3 1 +4.0830 iter: 2 06:25:47 -2.63 -2.64 -528.742075 3 1 +4.0257 iter: 3 06:26:51 -2.66 -1.59 -518.633501 3 1 +4.5614 iter: 4 06:27:54 -3.21 -3.02 -518.700912 3 1 +4.3861 iter: 5 06:28:58 -3.71 -3.27 -518.699761 3 1 +4.3982 iter: 6 06:30:02 -4.15 -3.56 -518.704450 3 1 +4.4000 iter: 7 06:31:06 -4.58 -3.55 -518.705070 3 1 +4.3899 iter: 8 06:32:10 -4.90 -3.60 -518.705530 2 1 +4.3626 iter: 9 06:33:14 -5.42 -4.02 -518.705238 2 1 +4.3587 iter: 10 06:34:18 -5.61 -3.99 -518.706687 2 1 +4.3400 iter: 11 06:35:22 -6.14 -3.90 -518.705571 2 1 +4.3482 iter: 12 06:36:26 -6.37 -4.26 -518.706316 2 1 +4.3417 iter: 13 06:37:30 -6.45 -4.11 -518.705938 2 1 +4.3405 iter: 14 06:38:34 -6.74 -4.27 -518.705784 2 1 +4.3447 iter: 15 06:39:39 -7.17 -4.74 -518.705838 2 1 +4.3454 iter: 16 06:40:43 -7.30 -4.84 -518.705705 2 1 +4.3469 iter: 17 06:41:47 -7.80 -4.64 -518.705890 2 1 +4.3463 Converged after 17 iterations. Dipole moment: (-61.287892, -48.640228, -0.178535) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.345433) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001372) 1 O ( 0.000000, 0.000000, 0.027013) 2 O ( 0.000000, 0.000000, -0.010093) 3 O ( 0.000000, 0.000000, -0.010090) 4 O ( 0.000000, 0.000000, -0.019415) 5 O ( 0.000000, 0.000000, -0.002433) 6 O ( 0.000000, 0.000000, -0.000564) 7 O ( 0.000000, 0.000000, -0.000589) 8 O ( 0.000000, 0.000000, 0.022085) 9 O ( 0.000000, 0.000000, 0.007201) 10 O ( 0.000000, 0.000000, 0.002484) 11 O ( 0.000000, 0.000000, 0.000845) 12 O ( 0.000000, 0.000000, 0.024040) 13 O ( 0.000000, 0.000000, 0.041022) 14 O ( 0.000000, 0.000000, 0.000755) 15 O ( 0.000000, 0.000000, 0.025334) 16 O ( 0.000000, 0.000000, -0.009383) 17 O ( 0.000000, 0.000000, -0.009198) 18 O ( 0.000000, 0.000000, -0.007319) 19 O ( 0.000000, 0.000000, -0.000018) 20 O ( 0.000000, 0.000000, -0.000805) 21 O ( 0.000000, 0.000000, -0.000939) 22 O ( 0.000000, 0.000000, 0.061968) 23 O ( 0.000000, 0.000000, 0.061151) 24 O ( 0.000000, 0.000000, -0.001965) 25 O ( 0.000000, 0.000000, -0.001884) 26 O ( 0.000000, 0.000000, -0.139958) 27 O ( 0.000000, 0.000000, 0.097731) 28 O ( 0.000000, 0.000000, 0.049437) 29 O ( 0.000000, 0.000000, 0.000782) 30 O ( 0.000000, 0.000000, 0.025344) 31 O ( 0.000000, 0.000000, -0.010083) 32 O ( 0.000000, 0.000000, -0.010081) 33 O ( 0.000000, 0.000000, -0.007348) 34 O ( 0.000000, 0.000000, -0.000026) 35 O ( 0.000000, 0.000000, -0.000579) 36 O ( 0.000000, 0.000000, -0.000602) 37 O ( 0.000000, 0.000000, 0.062018) 38 O ( 0.000000, 0.000000, 0.061456) 39 O ( 0.000000, 0.000000, 0.002474) 40 O ( 0.000000, 0.000000, 0.000856) 41 O ( 0.000000, 0.000000, -0.140389) 42 O ( 0.000000, 0.000000, 0.041101) 43 O ( 0.000000, 0.000000, 0.027881) 44 O ( 0.000000, 0.000000, 0.141330) 45 O ( 0.000000, 0.000000, 0.139596) 46 O ( 0.000000, 0.000000, 0.139578) 47 Ru ( 0.000000, 0.000000, -0.148040) 48 Ru ( 0.000000, 0.000000, 0.583675) 49 Ru ( 0.000000, 0.000000, -0.081559) 50 Ru ( 0.000000, 0.000000, 0.019577) 51 Ru ( 0.000000, 0.000000, 0.126491) 52 Ru ( 0.000000, 0.000000, -0.049920) 53 Ru ( 0.000000, 0.000000, -0.054449) 54 Ru ( 0.000000, 0.000000, -0.375523) 55 Ru ( 0.000000, 0.000000, -0.144398) 56 Ru ( 0.000000, 0.000000, 0.566851) 57 Ru ( 0.000000, 0.000000, -0.076864) 58 Ru ( 0.000000, 0.000000, 0.039185) 59 Ru ( 0.000000, 0.000000, 0.029378) 60 Ru ( 0.000000, 0.000000, -0.092038) 61 Ru ( 0.000000, 0.000000, -0.144090) 62 Ru ( 0.000000, 0.000000, 0.583689) 63 Ru ( 0.000000, 0.000000, -0.076933) 64 Ru ( 0.000000, 0.000000, 0.019826) 65 Ru ( 0.000000, 0.000000, 0.027162) 66 Ru ( 0.000000, 0.000000, -0.048342) 67 Ru ( 0.000000, 0.000000, -0.372963) 68 O ( 0.000000, 0.000000, -0.089769) 69 Ni ( 0.000000, 0.000000, 1.115914) 70 Ni ( 0.000000, 0.000000, 1.112600) 71 O ( 0.000000, 0.000000, 0.027718) 72 Ni ( 0.000000, 0.000000, 0.955249) 73 H ( 0.000000, 0.000000, 0.000393) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +403.832043 Potential: -554.278499 External: +0.000000 XC: -391.337487 Entropy (-ST): -1.620961 Local: +23.888533 -------------------------- Free energy: -519.516371 Extrapolated: -518.705890 Dipole-layer corrected work functions: 5.649090, 6.190749 eV Spin contamination: 2.558517 electrons Fermi level: -5.91992 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13223 0.29771 -5.87072 0.12647 0 338 -6.05591 0.26525 -5.85949 0.11779 0 339 -5.99512 0.22654 -5.83934 0.10293 0 340 -5.98108 0.21610 -5.78634 0.06940 1 337 -6.08643 0.28031 -5.92307 0.16929 1 338 -6.07273 0.27391 -5.83059 0.09681 1 339 -6.05195 0.26308 -5.78796 0.07030 1 340 -5.99208 0.22432 -5.77655 0.06417 No gap Forces in eV/Ang: 0 O -0.00303 -0.00049 -0.30882 1 O 0.00131 0.00025 0.43414 2 O -0.47576 -0.00219 -0.67032 3 O 0.47649 -0.00263 -0.67101 4 O 0.00171 0.00036 0.00717 5 O -0.00714 -0.00103 0.32239 6 O -0.01052 0.00966 -0.06909 7 O 0.01130 0.01145 -0.07429 8 O 0.01517 0.00141 -0.06271 9 O -0.00638 0.00025 0.00196 10 O -0.00556 0.01841 -0.01488 11 O 0.00392 0.01854 -0.00677 12 O 0.01910 -0.00091 -0.01764 13 O -0.03852 -0.00120 -0.02598 14 O 0.00088 0.00170 -0.35388 15 O -0.00133 0.01823 0.39808 16 O -0.46714 -0.00000 -0.67010 17 O 0.46657 -0.00001 -0.66992 18 O 0.00221 0.02281 0.01156 19 O -0.01002 -0.05069 0.52921 20 O -0.05757 -0.00084 -0.03687 21 O 0.05534 -0.00074 -0.03896 22 O 0.01712 0.01832 0.01128 23 O -0.00936 0.00786 0.03218 24 O 0.00118 -0.00035 0.01178 25 O -0.00020 0.00085 0.01706 26 O -0.01928 0.00193 0.05373 27 O 0.09138 -0.00508 -0.00318 28 O -0.00177 -0.00149 0.05594 29 O 0.00092 -0.00245 -0.35344 30 O -0.00132 -0.01786 0.39803 31 O -0.47581 0.00216 -0.67033 32 O 0.47653 0.00261 -0.67103 33 O 0.00220 -0.02115 0.01171 34 O -0.01018 0.04376 0.52908 35 O -0.01051 -0.01064 -0.06899 36 O 0.01139 -0.01257 -0.07414 37 O 0.01650 -0.01770 0.01036 38 O -0.01282 -0.00800 0.03523 39 O -0.00431 -0.01490 -0.01196 40 O 0.00411 -0.01755 -0.00449 41 O -0.02324 0.01086 0.05386 42 O -0.02721 -0.01292 -0.01768 43 O 0.00899 -0.02092 0.00062 44 O 0.00065 0.00011 1.52287 45 O -0.00015 -0.00404 1.51449 46 O -0.00015 0.00433 1.51457 47 Ru -0.00047 0.00001 1.64923 48 Ru -0.00213 0.02075 -2.46638 49 Ru -0.00766 -0.00131 0.11127 50 Ru 0.00661 0.01893 -0.31667 51 Ru -0.00014 0.00171 0.04323 52 Ru 0.00356 -0.00232 -0.00163 53 Ru 0.01354 0.00513 0.01074 54 Ru 0.02274 0.01815 0.01626 55 Ru 0.00013 -0.00149 1.65923 56 Ru 0.00136 -0.00013 -2.43283 57 Ru 0.00557 -0.07009 0.26970 58 Ru -0.00084 0.00062 -0.33226 59 Ru 0.00096 -0.02167 0.02642 60 Ru -0.00170 0.00011 -0.03353 61 Ru 0.00014 0.00142 1.65912 62 Ru -0.00211 -0.02074 -2.46653 63 Ru 0.00542 0.06745 0.26840 64 Ru 0.00637 -0.01758 -0.31659 65 Ru 0.00035 0.02557 0.02628 66 Ru 0.00193 0.00327 -0.00242 67 Ru 0.02094 -0.01045 0.01088 68 O 0.00401 -0.02095 0.02573 69 Ni -0.04634 0.00651 0.03446 70 Ni -0.04760 0.00617 0.03443 71 O 0.02149 0.01637 0.01182 72 Ni -0.08850 0.00366 0.08723 73 H 0.03137 0.00031 0.01240 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.195328 -0.000549 20.150362 ( 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 0.023452 -0.001395 23.373785 ( 0.0000, 0.0000, 0.0000) 9 O 3.197341 -0.000761 22.749803 ( 0.0000, 0.0000, 0.0000) 10 O 1.240576 1.541511 21.411324 ( 0.0000, 0.0000, 0.0000) 11 O 5.151452 1.538894 21.413229 ( 0.0000, 0.0000, 0.0000) 12 O 0.041169 -0.000549 25.775090 ( 0.0000, 0.0000, 0.0000) 13 O 4.445206 1.532960 24.694913 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196807 3.101044 20.162093 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.001481 3.039611 23.367935 ( 0.0000, 0.0000, 0.0000) 23 O 3.190846 3.102145 22.584950 ( 0.0000, 0.0000, 0.0000) 24 O 1.236160 4.662326 21.414980 ( 0.0000, 0.0000, 0.0000) 25 O 5.152662 4.662180 21.419828 ( 0.0000, 0.0000, 0.0000) 26 O -0.004933 2.966310 25.929023 ( 0.0000, 0.0000, 0.0000) 27 O 4.385435 4.662120 24.811263 ( 0.0000, 0.0000, 0.0000) 28 O 1.898904 4.663674 24.927937 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196950 6.223781 20.162044 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001098 6.285784 23.367899 ( 0.0000, 0.0000, 0.0000) 38 O 3.190989 6.222775 22.585319 ( 0.0000, 0.0000, 0.0000) 39 O 1.240265 7.783718 21.411040 ( 0.0000, 0.0000, 0.0000) 40 O 5.151757 7.786303 21.412650 ( 0.0000, 0.0000, 0.0000) 41 O -0.005761 6.359305 25.927821 ( 0.0000, 0.0000, 0.0000) 42 O 4.444591 7.791568 24.699382 ( 0.0000, 0.0000, 0.0000) 43 O 2.016767 7.761226 24.714957 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000179 -0.000348 21.433719 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196022 1.512562 21.450065 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218965 -0.000112 24.976702 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028223 1.606648 24.739624 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002605 3.096004 21.445524 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194125 4.662379 21.404005 ( 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 -0.002707 6.229128 21.445682 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196006 7.812181 21.449972 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.028169 7.719080 24.740093 ( 0.0000, 0.0000, 0.0000) 68 O 3.205578 0.001177 26.663776 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.259344 6.212264 24.526533 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.259261 3.112632 24.525363 ( 0.0000, 0.0000, 2.8000) 71 O 2.016686 1.564067 24.711914 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.124780 4.662412 24.711639 ( 0.0000, 0.0000, 2.8000) 73 H 1.886449 4.660341 25.904510 ( 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 06:44:05 -2.38 +inf -518.737908 3 1 +4.4700 iter: 2 06:45:09 -2.72 -2.78 -521.739393 3 1 +3.3281 iter: 3 06:46:13 -2.73 -1.90 -518.727545 3 1 +4.3907 iter: 4 06:47:18 -3.32 -2.57 -518.709178 3 1 +4.4630 iter: 5 06:48:22 -3.89 -3.11 -518.709892 3 1 +4.4629 iter: 6 06:49:25 -4.36 -3.35 -518.707908 3 1 +4.4389 iter: 7 06:50:30 -4.83 -3.38 -518.708669 2 1 +4.4191 iter: 8 06:51:33 -4.99 -3.56 -518.708759 2 1 +4.4246 iter: 9 06:52:37 -5.08 -3.68 -518.709340 2 1 +4.4161 iter: 10 06:53:41 -5.31 -3.80 -518.709432 3 1 +4.3941 iter: 11 06:54:45 -5.52 -3.62 -518.708572 3 1 +4.4190 iter: 12 06:55:49 -5.71 -3.89 -518.708309 2 1 +4.4272 iter: 13 06:56:53 -5.95 -3.91 -518.709839 2 1 +4.4137 iter: 14 06:57:57 -6.51 -3.92 -518.708758 2 1 +4.4176 iter: 15 06:59:01 -6.84 -4.26 -518.708746 2 1 +4.4221 iter: 16 07:00:05 -7.09 -4.22 -518.708859 2 1 +4.4197 iter: 17 07:01:09 -7.15 -4.30 -518.708934 2 1 +4.4240 iter: 18 07:02:13 -7.19 -4.28 -518.708918 2 1 +4.4256 iter: 19 07:03:18 -6.97 -4.33 -518.709576 2 1 +4.4227 iter: 20 07:04:22 -7.22 -4.38 -518.709274 2 1 +4.4228 iter: 21 07:05:26 -7.22 -4.59 -518.709083 2 1 +4.4278 iter: 22 07:06:30 -7.19 -4.39 -518.709421 2 1 +4.4250 iter: 23 07:07:34 -7.43 -4.64 -518.709466 2 1 +4.4259 Converged after 23 iterations. Dipole moment: (-61.351847, -48.432724, -0.174493) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.421953) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001301) 1 O ( 0.000000, 0.000000, 0.027046) 2 O ( 0.000000, 0.000000, -0.010107) 3 O ( 0.000000, 0.000000, -0.010109) 4 O ( 0.000000, 0.000000, -0.018998) 5 O ( 0.000000, 0.000000, -0.002663) 6 O ( 0.000000, 0.000000, -0.000595) 7 O ( 0.000000, 0.000000, -0.000607) 8 O ( 0.000000, 0.000000, 0.023148) 9 O ( 0.000000, 0.000000, 0.007377) 10 O ( 0.000000, 0.000000, 0.002408) 11 O ( 0.000000, 0.000000, 0.000800) 12 O ( 0.000000, 0.000000, 0.022995) 13 O ( 0.000000, 0.000000, 0.041008) 14 O ( 0.000000, 0.000000, 0.000975) 15 O ( 0.000000, 0.000000, 0.025385) 16 O ( 0.000000, 0.000000, -0.009384) 17 O ( 0.000000, 0.000000, -0.009191) 18 O ( 0.000000, 0.000000, -0.007190) 19 O ( 0.000000, 0.000000, 0.000198) 20 O ( 0.000000, 0.000000, -0.000823) 21 O ( 0.000000, 0.000000, -0.000959) 22 O ( 0.000000, 0.000000, 0.063992) 23 O ( 0.000000, 0.000000, 0.062723) 24 O ( 0.000000, 0.000000, -0.001652) 25 O ( 0.000000, 0.000000, -0.001490) 26 O ( 0.000000, 0.000000, -0.138391) 27 O ( 0.000000, 0.000000, 0.099342) 28 O ( 0.000000, 0.000000, 0.049168) 29 O ( 0.000000, 0.000000, 0.000992) 30 O ( 0.000000, 0.000000, 0.025392) 31 O ( 0.000000, 0.000000, -0.010099) 32 O ( 0.000000, 0.000000, -0.010103) 33 O ( 0.000000, 0.000000, -0.007203) 34 O ( 0.000000, 0.000000, 0.000179) 35 O ( 0.000000, 0.000000, -0.000602) 36 O ( 0.000000, 0.000000, -0.000617) 37 O ( 0.000000, 0.000000, 0.064013) 38 O ( 0.000000, 0.000000, 0.063002) 39 O ( 0.000000, 0.000000, 0.002395) 40 O ( 0.000000, 0.000000, 0.000795) 41 O ( 0.000000, 0.000000, -0.138505) 42 O ( 0.000000, 0.000000, 0.041072) 43 O ( 0.000000, 0.000000, 0.028650) 44 O ( 0.000000, 0.000000, 0.141595) 45 O ( 0.000000, 0.000000, 0.140044) 46 O ( 0.000000, 0.000000, 0.140030) 47 Ru ( 0.000000, 0.000000, -0.148495) 48 Ru ( 0.000000, 0.000000, 0.584585) 49 Ru ( 0.000000, 0.000000, -0.081774) 50 Ru ( 0.000000, 0.000000, 0.019746) 51 Ru ( 0.000000, 0.000000, 0.123510) 52 Ru ( 0.000000, 0.000000, -0.050759) 53 Ru ( 0.000000, 0.000000, -0.053821) 54 Ru ( 0.000000, 0.000000, -0.378613) 55 Ru ( 0.000000, 0.000000, -0.144109) 56 Ru ( 0.000000, 0.000000, 0.568081) 57 Ru ( 0.000000, 0.000000, -0.076692) 58 Ru ( 0.000000, 0.000000, 0.038859) 59 Ru ( 0.000000, 0.000000, 0.040636) 60 Ru ( 0.000000, 0.000000, -0.091749) 61 Ru ( 0.000000, 0.000000, -0.143867) 62 Ru ( 0.000000, 0.000000, 0.584583) 63 Ru ( 0.000000, 0.000000, -0.076744) 64 Ru ( 0.000000, 0.000000, 0.019955) 65 Ru ( 0.000000, 0.000000, 0.038794) 66 Ru ( 0.000000, 0.000000, -0.049526) 67 Ru ( 0.000000, 0.000000, -0.376744) 68 O ( 0.000000, 0.000000, -0.088368) 69 Ni ( 0.000000, 0.000000, 1.118986) 70 Ni ( 0.000000, 0.000000, 1.118096) 71 O ( 0.000000, 0.000000, 0.028648) 72 Ni ( 0.000000, 0.000000, 0.984549) 73 H ( 0.000000, 0.000000, 0.000410) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +403.388363 Potential: -553.942878 External: +0.000000 XC: -391.226046 Entropy (-ST): -1.617742 Local: +23.879965 -------------------------- Free energy: -519.518337 Extrapolated: -518.709466 Dipole-layer corrected work functions: 5.649174, 6.178572 eV Spin contamination: 2.552845 electrons Fermi level: -5.91387 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12844 0.29842 -5.86477 0.12655 0 338 -6.05311 0.26699 -5.85450 0.11859 0 339 -5.99760 0.23263 -5.83152 0.10167 0 340 -5.97772 0.21814 -5.78023 0.06937 1 337 -6.08724 0.28329 -5.91626 0.16865 1 338 -6.06682 0.27397 -5.82309 0.09582 1 339 -6.04965 0.26513 -5.78186 0.07026 1 340 -5.98697 0.22501 -5.76364 0.06069 No gap Forces in eV/Ang: 0 O -0.00290 -0.00023 -0.30942 1 O 0.00180 0.00018 0.43369 2 O -0.47479 -0.00217 -0.67075 3 O 0.47556 -0.00266 -0.67146 4 O 0.01306 0.00111 -0.06749 5 O -0.00715 -0.00033 0.30992 6 O -0.01142 0.00958 -0.06601 7 O 0.01258 0.01198 -0.07131 8 O 0.01190 0.00224 0.00121 9 O 0.00606 -0.00218 -0.00845 10 O 0.02087 -0.00453 0.00430 11 O -0.01306 -0.00863 0.00733 12 O -0.00395 0.00693 -0.04198 13 O -0.00286 -0.03745 0.01148 14 O 0.00086 0.00297 -0.35419 15 O -0.00148 0.01740 0.39364 16 O -0.46650 0.00000 -0.67068 17 O 0.46592 -0.00001 -0.67059 18 O -0.00200 -0.01848 -0.03577 19 O -0.01017 -0.04495 0.54231 20 O -0.05605 -0.00060 -0.03924 21 O 0.05469 -0.00053 -0.04006 22 O 0.01058 0.03046 0.01739 23 O 0.00568 0.01766 -0.07100 24 O -0.03466 0.00179 -0.00732 25 O 0.04042 0.00027 0.00694 26 O -0.01546 0.06017 0.00539 27 O -0.02111 0.00028 0.02193 28 O -0.08437 -0.01670 0.03363 29 O 0.00088 -0.00345 -0.35383 30 O -0.00156 -0.01707 0.39355 31 O -0.47483 0.00216 -0.67075 32 O 0.47557 0.00266 -0.67147 33 O -0.00341 0.02022 -0.03620 34 O -0.01026 0.04010 0.54310 35 O -0.01153 -0.01043 -0.06609 36 O 0.01278 -0.01291 -0.07117 37 O 0.01093 -0.02790 0.01739 38 O 0.00656 -0.01505 -0.07078 39 O 0.02463 0.00445 0.00331 40 O -0.01714 0.01016 0.00768 41 O -0.01368 -0.07712 0.02673 42 O -0.00199 0.04503 0.01035 43 O -0.04457 0.02879 0.03379 44 O 0.00067 0.00011 1.52239 45 O -0.00011 -0.00386 1.51355 46 O -0.00009 0.00410 1.51360 47 Ru -0.00039 -0.00000 1.64606 48 Ru -0.00218 0.02095 -2.46441 49 Ru -0.01006 -0.00112 0.11136 50 Ru 0.00619 0.02296 -0.31322 51 Ru -0.00850 -0.00215 0.04278 52 Ru -0.00467 0.03777 0.09075 53 Ru 0.06083 -0.00998 -0.13617 54 Ru 0.01363 -0.00788 0.00704 55 Ru 0.00010 -0.00121 1.65636 56 Ru 0.00138 -0.00008 -2.43004 57 Ru 0.00631 -0.06457 0.26294 58 Ru -0.00157 0.00077 -0.31969 59 Ru -0.00249 0.06668 0.01665 60 Ru 0.00284 0.00389 0.14786 61 Ru 0.00012 0.00119 1.65628 62 Ru -0.00215 -0.02096 -2.46443 63 Ru 0.00664 0.06216 0.26293 64 Ru 0.00596 -0.02273 -0.31280 65 Ru -0.00111 -0.06716 0.01404 66 Ru -0.00423 -0.03919 0.09329 67 Ru 0.01197 0.01145 -0.00243 68 O 0.02798 0.00226 0.03638 69 Ni -0.02013 -0.03894 0.01777 70 Ni -0.01805 0.04605 0.01285 71 O -0.04707 -0.02519 0.04404 72 Ni 0.02930 0.00197 0.02920 73 H 0.04254 0.00342 0.05544 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.195633 -0.000571 20.149169 ( 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 0.022836 -0.001469 23.373997 ( 0.0000, 0.0000, 0.0000) 9 O 3.197852 -0.000822 22.750823 ( 0.0000, 0.0000, 0.0000) 10 O 1.240896 1.541292 21.412224 ( 0.0000, 0.0000, 0.0000) 11 O 5.151122 1.538587 21.413917 ( 0.0000, 0.0000, 0.0000) 12 O 0.040184 -0.000454 25.774492 ( 0.0000, 0.0000, 0.0000) 13 O 4.445763 1.532956 24.696802 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196634 3.100380 20.161897 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000960 3.041498 23.367119 ( 0.0000, 0.0000, 0.0000) 23 O 3.191100 3.102445 22.583934 ( 0.0000, 0.0000, 0.0000) 24 O 1.235489 4.662307 21.414160 ( 0.0000, 0.0000, 0.0000) 25 O 5.153183 4.662082 21.419411 ( 0.0000, 0.0000, 0.0000) 26 O -0.004075 2.970353 25.925512 ( 0.0000, 0.0000, 0.0000) 27 O 4.386160 4.661977 24.811540 ( 0.0000, 0.0000, 0.0000) 28 O 1.897810 4.663026 24.925930 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196746 6.224370 20.161815 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000610 6.283972 23.367075 ( 0.0000, 0.0000, 0.0000) 38 O 3.191395 6.222470 22.584461 ( 0.0000, 0.0000, 0.0000) 39 O 1.240712 7.783752 21.411783 ( 0.0000, 0.0000, 0.0000) 40 O 5.151322 7.786486 21.413237 ( 0.0000, 0.0000, 0.0000) 41 O -0.004794 6.354595 25.924565 ( 0.0000, 0.0000, 0.0000) 42 O 4.445028 7.791890 24.701303 ( 0.0000, 0.0000, 0.0000) 43 O 2.015281 7.762078 24.715874 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000432 -0.000499 21.434927 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195881 1.512972 21.451455 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219834 -0.000260 24.972111 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028337 1.606713 24.739369 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002802 3.097011 21.445052 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194091 4.662418 21.406303 ( 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 -0.002868 6.227981 21.445142 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195912 7.811611 21.451393 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.028264 7.718980 24.739842 ( 0.0000, 0.0000, 0.0000) 68 O 3.205548 0.002223 26.661013 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.259241 6.211372 24.526011 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.259229 3.113370 24.524626 ( 0.0000, 0.0000, 2.8000) 71 O 2.015002 1.563138 24.712466 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.123294 4.662303 24.706604 ( 0.0000, 0.0000, 2.8000) 73 H 1.886716 4.660326 25.902587 ( 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 07:09:52 -3.27 +inf -518.714666 3 1 +4.4571 iter: 2 07:10:57 -3.44 -3.13 -519.519698 3 1 +3.7087 iter: 3 07:12:01 -3.41 -2.17 -518.691092 2 1 +4.2238 iter: 4 07:13:05 -4.04 -3.28 -518.707111 3 1 +4.3431 iter: 5 07:14:10 -4.36 -3.50 -518.708649 2 1 +4.3965 iter: 6 07:15:14 -4.74 -3.80 -518.709829 3 1 +4.3950 iter: 7 07:16:18 -5.33 -3.79 -518.710453 2 1 +4.3997 iter: 8 07:17:22 -5.61 -3.87 -518.709490 2 1 +4.4066 iter: 9 07:18:26 -5.87 -3.99 -518.709976 2 1 +4.4145 iter: 10 07:19:30 -6.26 -4.04 -518.710644 2 1 +4.4056 iter: 11 07:20:34 -6.28 -4.14 -518.709763 2 1 +4.4147 iter: 12 07:21:38 -6.44 -4.02 -518.710193 2 1 +4.4045 iter: 13 07:22:42 -6.45 -4.16 -518.710161 2 1 +4.4093 iter: 14 07:23:46 -7.04 -4.38 -518.710322 2 1 +4.4074 iter: 15 07:24:50 -7.59 -4.64 -518.710227 2 1 +4.4081 Converged after 15 iterations. Dipole moment: (-61.347239, -48.496367, -0.176594) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.408817) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001277) 1 O ( 0.000000, 0.000000, 0.027116) 2 O ( 0.000000, 0.000000, -0.010128) 3 O ( 0.000000, 0.000000, -0.010131) 4 O ( 0.000000, 0.000000, -0.019257) 5 O ( 0.000000, 0.000000, -0.002694) 6 O ( 0.000000, 0.000000, -0.000565) 7 O ( 0.000000, 0.000000, -0.000578) 8 O ( 0.000000, 0.000000, 0.023098) 9 O ( 0.000000, 0.000000, 0.007431) 10 O ( 0.000000, 0.000000, 0.002439) 11 O ( 0.000000, 0.000000, 0.000827) 12 O ( 0.000000, 0.000000, 0.023380) 13 O ( 0.000000, 0.000000, 0.040974) 14 O ( 0.000000, 0.000000, 0.000913) 15 O ( 0.000000, 0.000000, 0.025440) 16 O ( 0.000000, 0.000000, -0.009400) 17 O ( 0.000000, 0.000000, -0.009206) 18 O ( 0.000000, 0.000000, -0.007323) 19 O ( 0.000000, 0.000000, 0.000117) 20 O ( 0.000000, 0.000000, -0.000800) 21 O ( 0.000000, 0.000000, -0.000939) 22 O ( 0.000000, 0.000000, 0.063855) 23 O ( 0.000000, 0.000000, 0.062376) 24 O ( 0.000000, 0.000000, -0.001591) 25 O ( 0.000000, 0.000000, -0.001385) 26 O ( 0.000000, 0.000000, -0.139962) 27 O ( 0.000000, 0.000000, 0.099584) 28 O ( 0.000000, 0.000000, 0.049293) 29 O ( 0.000000, 0.000000, 0.000930) 30 O ( 0.000000, 0.000000, 0.025448) 31 O ( 0.000000, 0.000000, -0.010122) 32 O ( 0.000000, 0.000000, -0.010126) 33 O ( 0.000000, 0.000000, -0.007344) 34 O ( 0.000000, 0.000000, 0.000099) 35 O ( 0.000000, 0.000000, -0.000573) 36 O ( 0.000000, 0.000000, -0.000588) 37 O ( 0.000000, 0.000000, 0.063907) 38 O ( 0.000000, 0.000000, 0.062630) 39 O ( 0.000000, 0.000000, 0.002427) 40 O ( 0.000000, 0.000000, 0.000825) 41 O ( 0.000000, 0.000000, -0.140117) 42 O ( 0.000000, 0.000000, 0.041045) 43 O ( 0.000000, 0.000000, 0.028531) 44 O ( 0.000000, 0.000000, 0.141248) 45 O ( 0.000000, 0.000000, 0.139678) 46 O ( 0.000000, 0.000000, 0.139668) 47 Ru ( 0.000000, 0.000000, -0.148751) 48 Ru ( 0.000000, 0.000000, 0.583601) 49 Ru ( 0.000000, 0.000000, -0.081610) 50 Ru ( 0.000000, 0.000000, 0.019632) 51 Ru ( 0.000000, 0.000000, 0.122664) 52 Ru ( 0.000000, 0.000000, -0.050950) 53 Ru ( 0.000000, 0.000000, -0.054166) 54 Ru ( 0.000000, 0.000000, -0.380785) 55 Ru ( 0.000000, 0.000000, -0.143996) 56 Ru ( 0.000000, 0.000000, 0.567073) 57 Ru ( 0.000000, 0.000000, -0.076604) 58 Ru ( 0.000000, 0.000000, 0.038443) 59 Ru ( 0.000000, 0.000000, 0.042143) 60 Ru ( 0.000000, 0.000000, -0.093229) 61 Ru ( 0.000000, 0.000000, -0.143798) 62 Ru ( 0.000000, 0.000000, 0.583613) 63 Ru ( 0.000000, 0.000000, -0.076635) 64 Ru ( 0.000000, 0.000000, 0.019808) 65 Ru ( 0.000000, 0.000000, 0.040466) 66 Ru ( 0.000000, 0.000000, -0.049680) 67 Ru ( 0.000000, 0.000000, -0.379162) 68 O ( 0.000000, 0.000000, -0.089084) 69 Ni ( 0.000000, 0.000000, 1.119780) 70 Ni ( 0.000000, 0.000000, 1.118934) 71 O ( 0.000000, 0.000000, 0.028535) 72 Ni ( 0.000000, 0.000000, 0.985365) 73 H ( 0.000000, 0.000000, 0.000409) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +403.464821 Potential: -553.989902 External: +0.000000 XC: -391.258396 Entropy (-ST): -1.618942 Local: +23.882720 -------------------------- Free energy: -519.519698 Extrapolated: -518.710227 Dipole-layer corrected work functions: 5.649647, 6.185418 eV Spin contamination: 2.564362 electrons Fermi level: -5.91753 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13129 0.29817 -5.86806 0.12626 0 338 -6.05575 0.26645 -5.85841 0.11878 0 339 -5.99937 0.23129 -5.83610 0.10232 0 340 -5.98100 0.21785 -5.78356 0.06918 1 337 -6.08881 0.28240 -5.91975 0.16851 1 338 -6.07025 0.27386 -5.82696 0.09596 1 339 -6.05308 0.26501 -5.78518 0.07008 1 340 -5.99105 0.22532 -5.76997 0.06203 No gap Forces in eV/Ang: 0 O -0.00293 -0.00030 -0.31030 1 O 0.00155 0.00020 0.43549 2 O -0.47511 -0.00215 -0.67071 3 O 0.47587 -0.00261 -0.67144 4 O 0.00647 0.00033 -0.01402 5 O -0.00702 -0.00058 0.32052 6 O -0.01066 0.01034 -0.07001 7 O 0.01182 0.01224 -0.07506 8 O 0.01216 0.00188 -0.00557 9 O 0.00008 -0.00152 -0.01566 10 O 0.00295 0.00659 0.00054 11 O -0.00206 0.00494 0.00648 12 O 0.00423 0.00385 -0.02587 13 O -0.00741 -0.01368 -0.00953 14 O 0.00085 0.00264 -0.35481 15 O -0.00141 0.01762 0.39638 16 O -0.46674 0.00001 -0.67061 17 O 0.46618 0.00000 -0.67051 18 O 0.00072 0.00518 -0.01035 19 O -0.01057 -0.04643 0.53494 20 O -0.05662 -0.00066 -0.03950 21 O 0.05502 -0.00060 -0.04108 22 O 0.01343 -0.00202 0.01476 23 O -0.00001 0.01075 -0.01310 24 O -0.00840 0.00075 0.00234 25 O 0.00994 0.00097 0.01265 26 O -0.01950 0.03345 0.03120 27 O 0.00159 0.00037 0.01285 28 O -0.03518 -0.00719 0.02397 29 O 0.00088 -0.00319 -0.35442 30 O -0.00145 -0.01728 0.39634 31 O -0.47516 0.00213 -0.67071 32 O 0.47590 0.00260 -0.67145 33 O 0.00005 -0.00305 -0.01058 34 O -0.01074 0.04122 0.53499 35 O -0.01074 -0.01123 -0.06997 36 O 0.01200 -0.01321 -0.07489 37 O 0.01363 0.00310 0.01501 38 O -0.00056 -0.00910 -0.01234 39 O 0.00518 -0.00505 0.00151 40 O -0.00372 -0.00408 0.00746 41 O -0.01894 -0.03622 0.04204 42 O -0.00312 0.01084 -0.00564 43 O -0.01497 -0.00307 0.01933 44 O 0.00068 0.00009 1.52136 45 O -0.00015 -0.00373 1.51260 46 O -0.00013 0.00400 1.51266 47 Ru -0.00042 -0.00001 1.64804 48 Ru -0.00213 0.02086 -2.46618 49 Ru -0.00926 -0.00122 0.10486 50 Ru 0.00641 0.02114 -0.31361 51 Ru -0.00106 -0.00115 0.01325 52 Ru -0.00232 0.00236 0.03145 53 Ru 0.02543 -0.00328 -0.03889 54 Ru 0.00494 0.01806 0.00229 55 Ru 0.00008 -0.00134 1.65832 56 Ru 0.00136 -0.00008 -2.43236 57 Ru 0.00629 -0.06481 0.26409 58 Ru -0.00134 0.00070 -0.32539 59 Ru 0.00082 0.01131 0.00961 60 Ru 0.00038 0.00184 0.04566 61 Ru 0.00010 0.00132 1.65823 62 Ru -0.00211 -0.02087 -2.46628 63 Ru 0.00650 0.06244 0.26339 64 Ru 0.00616 -0.02054 -0.31342 65 Ru 0.00092 -0.01095 0.00871 66 Ru -0.00270 -0.00241 0.03283 67 Ru 0.00405 -0.02149 0.00204 68 O 0.02257 -0.00896 -0.00736 69 Ni -0.02364 -0.01640 0.01909 70 Ni -0.02226 0.02076 0.01514 71 O -0.01269 0.00455 0.02923 72 Ni 0.00026 0.00351 0.04319 73 H 0.03692 0.00233 0.05108 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.195752 -0.000557 20.148959 ( 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 0.023248 -0.001423 23.373510 ( 0.0000, 0.0000, 0.0000) 9 O 3.197789 -0.000843 22.750560 ( 0.0000, 0.0000, 0.0000) 10 O 1.240924 1.541529 21.412080 ( 0.0000, 0.0000, 0.0000) 11 O 5.151135 1.538806 21.413953 ( 0.0000, 0.0000, 0.0000) 12 O 0.040498 -0.000390 25.773839 ( 0.0000, 0.0000, 0.0000) 13 O 4.445261 1.532783 24.696261 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196673 3.100625 20.161707 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.001394 3.041748 23.367647 ( 0.0000, 0.0000, 0.0000) 23 O 3.190986 3.102698 22.583840 ( 0.0000, 0.0000, 0.0000) 24 O 1.235354 4.662324 21.414335 ( 0.0000, 0.0000, 0.0000) 25 O 5.153361 4.662115 21.419770 ( 0.0000, 0.0000, 0.0000) 26 O -0.004660 2.971005 25.926577 ( 0.0000, 0.0000, 0.0000) 27 O 4.386417 4.661963 24.811720 ( 0.0000, 0.0000, 0.0000) 28 O 1.897404 4.662941 24.926989 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196774 6.224175 20.161629 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001044 6.283751 23.367605 ( 0.0000, 0.0000, 0.0000) 38 O 3.191229 6.222245 22.584384 ( 0.0000, 0.0000, 0.0000) 39 O 1.240780 7.783582 21.411689 ( 0.0000, 0.0000, 0.0000) 40 O 5.151306 7.786309 21.413322 ( 0.0000, 0.0000, 0.0000) 41 O -0.005399 6.353936 25.925867 ( 0.0000, 0.0000, 0.0000) 42 O 4.444692 7.791902 24.700893 ( 0.0000, 0.0000, 0.0000) 43 O 2.015140 7.761756 24.716156 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000436 -0.000489 21.435418 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195865 1.513105 21.452045 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220395 -0.000289 24.971855 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028576 1.607270 24.739593 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002770 3.097179 21.445541 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194077 4.662451 21.406959 ( 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 -0.002839 6.227867 21.445619 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195870 7.811493 21.452003 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.028475 7.718439 24.739992 ( 0.0000, 0.0000, 0.0000) 68 O 3.205999 0.001864 26.661325 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.258440 6.211153 24.526880 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.258426 3.113793 24.525426 ( 0.0000, 0.0000, 2.8000) 71 O 2.014983 1.563478 24.713049 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.124028 4.662407 24.708647 ( 0.0000, 0.0000, 2.8000) 73 H 1.887688 4.660371 25.903864 ( 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 07:27:08 -4.00 +inf -518.812746 3 1 +4.1456 iter: 2 07:28:12 -2.62 -2.63 -529.158904 3 1 +4.0160 iter: 3 07:29:16 -2.65 -1.58 -518.640651 3 1 +4.6250 iter: 4 07:30:20 -3.20 -2.96 -518.703396 3 1 +4.4565 iter: 5 07:31:24 -3.70 -3.33 -518.705499 2 1 +4.4667 iter: 6 07:32:28 -4.13 -3.65 -518.709188 2 1 +4.4567 iter: 7 07:33:32 -4.53 -3.70 -518.710046 2 1 +4.4417 iter: 8 07:34:36 -4.95 -3.88 -518.709747 3 1 +4.4252 iter: 9 07:35:40 -5.43 -4.05 -518.710527 2 1 +4.4194 iter: 10 07:36:44 -5.80 -4.24 -518.710652 2 1 +4.4124 iter: 11 07:37:48 -6.38 -4.32 -518.710387 2 1 +4.4166 iter: 12 07:38:52 -6.48 -4.21 -518.711120 2 1 +4.4089 iter: 13 07:39:57 -6.80 -4.26 -518.710796 2 1 +4.4089 iter: 14 07:41:01 -6.90 -4.48 -518.710527 2 1 +4.4126 iter: 15 07:42:05 -7.26 -4.74 -518.710768 2 1 +4.4113 iter: 16 07:43:09 -7.70 -4.92 -518.710710 2 1 +4.4108 Converged after 16 iterations. Dipole moment: (-61.364188, -48.474845, -0.177453) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.411070) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001294) 1 O ( 0.000000, 0.000000, 0.027017) 2 O ( 0.000000, 0.000000, -0.010087) 3 O ( 0.000000, 0.000000, -0.010089) 4 O ( 0.000000, 0.000000, -0.019224) 5 O ( 0.000000, 0.000000, -0.002631) 6 O ( 0.000000, 0.000000, -0.000554) 7 O ( 0.000000, 0.000000, -0.000573) 8 O ( 0.000000, 0.000000, 0.022831) 9 O ( 0.000000, 0.000000, 0.007360) 10 O ( 0.000000, 0.000000, 0.002449) 11 O ( 0.000000, 0.000000, 0.000856) 12 O ( 0.000000, 0.000000, 0.022965) 13 O ( 0.000000, 0.000000, 0.040859) 14 O ( 0.000000, 0.000000, 0.000911) 15 O ( 0.000000, 0.000000, 0.025347) 16 O ( 0.000000, 0.000000, -0.009356) 17 O ( 0.000000, 0.000000, -0.009162) 18 O ( 0.000000, 0.000000, -0.007286) 19 O ( 0.000000, 0.000000, 0.000094) 20 O ( 0.000000, 0.000000, -0.000792) 21 O ( 0.000000, 0.000000, -0.000930) 22 O ( 0.000000, 0.000000, 0.063774) 23 O ( 0.000000, 0.000000, 0.062205) 24 O ( 0.000000, 0.000000, -0.001546) 25 O ( 0.000000, 0.000000, -0.001325) 26 O ( 0.000000, 0.000000, -0.138542) 27 O ( 0.000000, 0.000000, 0.099740) 28 O ( 0.000000, 0.000000, 0.049359) 29 O ( 0.000000, 0.000000, 0.000926) 30 O ( 0.000000, 0.000000, 0.025355) 31 O ( 0.000000, 0.000000, -0.010082) 32 O ( 0.000000, 0.000000, -0.010085) 33 O ( 0.000000, 0.000000, -0.007312) 34 O ( 0.000000, 0.000000, 0.000078) 35 O ( 0.000000, 0.000000, -0.000562) 36 O ( 0.000000, 0.000000, -0.000582) 37 O ( 0.000000, 0.000000, 0.063851) 38 O ( 0.000000, 0.000000, 0.062472) 39 O ( 0.000000, 0.000000, 0.002440) 40 O ( 0.000000, 0.000000, 0.000857) 41 O ( 0.000000, 0.000000, -0.138851) 42 O ( 0.000000, 0.000000, 0.040947) 43 O ( 0.000000, 0.000000, 0.028401) 44 O ( 0.000000, 0.000000, 0.141147) 45 O ( 0.000000, 0.000000, 0.139565) 46 O ( 0.000000, 0.000000, 0.139556) 47 Ru ( 0.000000, 0.000000, -0.148761) 48 Ru ( 0.000000, 0.000000, 0.583640) 49 Ru ( 0.000000, 0.000000, -0.081637) 50 Ru ( 0.000000, 0.000000, 0.019663) 51 Ru ( 0.000000, 0.000000, 0.121502) 52 Ru ( 0.000000, 0.000000, -0.050087) 53 Ru ( 0.000000, 0.000000, -0.053756) 54 Ru ( 0.000000, 0.000000, -0.379165) 55 Ru ( 0.000000, 0.000000, -0.143838) 56 Ru ( 0.000000, 0.000000, 0.567013) 57 Ru ( 0.000000, 0.000000, -0.076566) 58 Ru ( 0.000000, 0.000000, 0.038170) 59 Ru ( 0.000000, 0.000000, 0.042795) 60 Ru ( 0.000000, 0.000000, -0.093936) 61 Ru ( 0.000000, 0.000000, -0.143677) 62 Ru ( 0.000000, 0.000000, 0.583657) 63 Ru ( 0.000000, 0.000000, -0.076584) 64 Ru ( 0.000000, 0.000000, 0.019807) 65 Ru ( 0.000000, 0.000000, 0.041252) 66 Ru ( 0.000000, 0.000000, -0.048780) 67 Ru ( 0.000000, 0.000000, -0.377931) 68 O ( 0.000000, 0.000000, -0.088979) 69 Ni ( 0.000000, 0.000000, 1.118909) 70 Ni ( 0.000000, 0.000000, 1.117836) 71 O ( 0.000000, 0.000000, 0.028385) 72 Ni ( 0.000000, 0.000000, 0.982565) 73 H ( 0.000000, 0.000000, 0.000390) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +403.253210 Potential: -553.827241 External: +0.000000 XC: -391.211101 Entropy (-ST): -1.619360 Local: +23.884102 -------------------------- Free energy: -519.520390 Extrapolated: -518.710710 Dipole-layer corrected work functions: 5.648650, 6.187026 eV Spin contamination: 2.555346 electrons Fermi level: -5.91784 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13145 0.29812 -5.86853 0.12639 0 338 -6.05587 0.26635 -5.85842 0.11856 0 339 -5.99963 0.23127 -5.83671 0.10254 0 340 -5.98118 0.21775 -5.78448 0.06952 1 337 -6.08892 0.28231 -5.92029 0.16871 1 338 -6.07068 0.27392 -5.82738 0.09604 1 339 -6.05324 0.26493 -5.78607 0.07040 1 340 -5.99150 0.22542 -5.76955 0.06167 No gap Forces in eV/Ang: 0 O -0.00294 -0.00028 -0.30890 1 O 0.00145 0.00021 0.43430 2 O -0.47574 -0.00210 -0.66975 3 O 0.47651 -0.00256 -0.67049 4 O 0.00572 0.00039 -0.01012 5 O -0.00758 -0.00063 0.32116 6 O -0.01085 0.01030 -0.06880 7 O 0.01207 0.01238 -0.07378 8 O 0.01255 0.00189 0.00743 9 O -0.00118 -0.00168 -0.00371 10 O 0.00395 0.00371 0.00171 11 O -0.00279 0.00193 0.00835 12 O 0.00249 0.00366 -0.03259 13 O 0.00351 -0.01627 -0.00921 14 O 0.00088 0.00322 -0.35418 15 O -0.00143 0.01762 0.39541 16 O -0.46740 0.00001 -0.66959 17 O 0.46685 0.00000 -0.66948 18 O 0.00074 0.00186 -0.00231 19 O -0.01068 -0.04454 0.53947 20 O -0.05585 -0.00063 -0.04051 21 O 0.05425 -0.00056 -0.04176 22 O 0.01370 0.00658 0.02021 23 O 0.00017 0.00957 -0.00526 24 O -0.01071 0.00099 0.00376 25 O 0.01165 0.00108 0.01622 26 O -0.02203 0.02653 0.02199 27 O -0.01606 0.00128 0.01516 28 O -0.03784 -0.00605 0.04328 29 O 0.00091 -0.00373 -0.35384 30 O -0.00147 -0.01728 0.39537 31 O -0.47579 0.00208 -0.66975 32 O 0.47653 0.00255 -0.67050 33 O -0.00001 0.00043 -0.00232 34 O -0.01072 0.03977 0.53979 35 O -0.01090 -0.01118 -0.06877 36 O 0.01220 -0.01334 -0.07361 37 O 0.01366 -0.00527 0.02022 38 O 0.00044 -0.00769 -0.00508 39 O 0.00569 -0.00251 0.00215 40 O -0.00472 -0.00088 0.00925 41 O -0.02019 -0.02806 0.03115 42 O 0.00555 0.01524 -0.00728 43 O -0.01751 0.00138 0.02102 44 O 0.00069 0.00009 1.52467 45 O -0.00016 -0.00375 1.51605 46 O -0.00014 0.00401 1.51610 47 Ru -0.00042 -0.00001 1.64957 48 Ru -0.00211 0.02096 -2.46430 49 Ru -0.00871 -0.00117 0.11354 50 Ru 0.00637 0.01966 -0.30995 51 Ru -0.00301 -0.00100 0.00226 52 Ru -0.00189 0.01027 0.01186 53 Ru 0.01235 -0.00290 -0.01702 54 Ru 0.00314 0.01114 0.01545 55 Ru 0.00007 -0.00118 1.66016 56 Ru 0.00137 -0.00009 -2.43029 57 Ru 0.00610 -0.06611 0.26779 58 Ru -0.00111 0.00062 -0.31963 59 Ru -0.00032 0.02330 0.00326 60 Ru 0.00146 0.00126 0.03967 61 Ru 0.00009 0.00116 1.66010 62 Ru -0.00209 -0.02098 -2.46441 63 Ru 0.00627 0.06372 0.26715 64 Ru 0.00615 -0.01898 -0.30969 65 Ru 0.00042 -0.02342 0.00189 66 Ru -0.00143 -0.01021 0.01293 67 Ru 0.00272 -0.01491 0.01617 68 O 0.02421 -0.00775 -0.02897 69 Ni -0.01528 -0.01707 0.01284 70 Ni -0.01391 0.01845 0.01014 71 O -0.01822 0.00128 0.03004 72 Ni 0.01776 0.00233 0.03680 73 H 0.03311 0.00226 0.04472 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196585 -0.000449 20.147464 ( 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 0.026268 -0.001057 23.371212 ( 0.0000, 0.0000, 0.0000) 9 O 3.197235 -0.001016 22.749213 ( 0.0000, 0.0000, 0.0000) 10 O 1.241301 1.542920 21.411133 ( 0.0000, 0.0000, 0.0000) 11 O 5.151090 1.540024 21.414358 ( 0.0000, 0.0000, 0.0000) 12 O 0.042544 0.000103 25.768751 ( 0.0000, 0.0000, 0.0000) 13 O 4.442716 1.530801 24.692431 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196954 3.102030 20.160748 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.004529 3.043392 23.371812 ( 0.0000, 0.0000, 0.0000) 23 O 3.190325 3.104422 22.583348 ( 0.0000, 0.0000, 0.0000) 24 O 1.234121 4.662479 21.415693 ( 0.0000, 0.0000, 0.0000) 25 O 5.154958 4.662365 21.422660 ( 0.0000, 0.0000, 0.0000) 26 O -0.009183 2.974460 25.934149 ( 0.0000, 0.0000, 0.0000) 27 O 4.386594 4.662004 24.813436 ( 0.0000, 0.0000, 0.0000) 28 O 1.893535 4.662338 24.936081 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196963 6.223175 20.160705 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.004161 6.282319 23.371774 ( 0.0000, 0.0000, 0.0000) 38 O 3.190274 6.220778 22.583943 ( 0.0000, 0.0000, 0.0000) 39 O 1.241418 7.782650 21.411061 ( 0.0000, 0.0000, 0.0000) 40 O 5.151025 7.785408 21.414056 ( 0.0000, 0.0000, 0.0000) 41 O -0.009937 6.350533 25.935084 ( 0.0000, 0.0000, 0.0000) 42 O 4.443122 7.792939 24.697772 ( 0.0000, 0.0000, 0.0000) 43 O 2.013797 7.760133 24.718502 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000611 -0.000422 21.437926 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195753 1.514643 21.455111 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223590 -0.000527 24.971487 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030094 1.610336 24.742037 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002591 3.099364 21.448434 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194129 4.662666 21.411867 ( 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 -0.002633 6.226019 21.448375 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195646 7.810094 21.455209 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029824 7.715387 24.742020 ( 0.0000, 0.0000, 0.0000) 68 O 3.209662 -0.000686 26.662168 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.253599 6.209375 24.532155 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.253611 3.116755 24.530322 ( 0.0000, 0.0000, 2.8000) 71 O 2.014247 1.565350 24.717543 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.127345 4.663072 24.723002 ( 0.0000, 0.0000, 2.8000) 73 H 1.894329 4.660737 25.913463 ( 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 07:45:27 -2.52 +inf -518.969014 3 1 +4.7516 iter: 2 07:46:32 -2.00 -2.37 -548.639402 3 1 +5.3703 iter: 3 07:47:36 -1.98 -1.41 -518.484604 3 1 +4.0970 iter: 4 07:48:40 -2.64 -2.79 -518.709156 3 1 +4.4962 iter: 5 07:49:44 -3.10 -2.93 -518.722446 3 1 +4.4120 iter: 6 07:50:48 -3.66 -3.03 -518.718103 3 1 +4.4173 iter: 7 07:51:52 -4.12 -3.25 -518.713479 3 1 +4.4070 iter: 8 07:52:56 -4.62 -3.36 -518.713938 2 1 +4.4436 iter: 9 07:54:00 -4.83 -3.51 -518.711123 3 1 +4.4524 iter: 10 07:55:04 -5.20 -3.61 -518.720642 2 1 +4.3995 iter: 11 07:56:08 -5.34 -3.22 -518.712113 2 1 +4.4468 iter: 12 07:57:11 -5.34 -3.66 -518.710071 3 1 +4.4544 iter: 13 07:58:15 -5.40 -3.65 -518.710548 2 1 +4.4771 iter: 14 07:59:19 -5.52 -3.49 -518.710846 2 1 +4.4604 iter: 15 08:00:23 -5.73 -4.04 -518.710351 2 1 +4.4676 iter: 16 08:01:28 -5.99 -3.80 -518.711215 2 1 +4.4618 iter: 17 08:02:31 -6.44 -4.25 -518.711381 2 1 +4.4572 iter: 18 08:03:35 -6.78 -4.34 -518.711178 2 1 +4.4569 iter: 19 08:04:39 -7.12 -4.43 -518.711253 2 1 +4.4611 iter: 20 08:05:43 -7.03 -4.33 -518.711418 2 1 +4.4598 iter: 21 08:06:48 -7.15 -4.64 -518.711536 2 1 +4.4585 iter: 22 08:07:52 -7.41 -4.59 -518.711318 2 1 +4.4625 Converged after 22 iterations. Dipole moment: (-61.468521, -48.325341, -0.177170) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.454832) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001289) 1 O ( 0.000000, 0.000000, 0.026911) 2 O ( 0.000000, 0.000000, -0.009903) 3 O ( 0.000000, 0.000000, -0.009903) 4 O ( 0.000000, 0.000000, -0.019156) 5 O ( 0.000000, 0.000000, -0.002685) 6 O ( 0.000000, 0.000000, -0.000486) 7 O ( 0.000000, 0.000000, -0.000523) 8 O ( 0.000000, 0.000000, 0.023266) 9 O ( 0.000000, 0.000000, 0.007584) 10 O ( 0.000000, 0.000000, 0.002434) 11 O ( 0.000000, 0.000000, 0.000961) 12 O ( 0.000000, 0.000000, 0.024256) 13 O ( 0.000000, 0.000000, 0.040440) 14 O ( 0.000000, 0.000000, 0.000956) 15 O ( 0.000000, 0.000000, 0.025260) 16 O ( 0.000000, 0.000000, -0.009172) 17 O ( 0.000000, 0.000000, -0.008968) 18 O ( 0.000000, 0.000000, -0.007273) 19 O ( 0.000000, 0.000000, 0.000192) 20 O ( 0.000000, 0.000000, -0.000727) 21 O ( 0.000000, 0.000000, -0.000860) 22 O ( 0.000000, 0.000000, 0.063514) 23 O ( 0.000000, 0.000000, 0.061471) 24 O ( 0.000000, 0.000000, -0.001312) 25 O ( 0.000000, 0.000000, -0.000998) 26 O ( 0.000000, 0.000000, -0.134917) 27 O ( 0.000000, 0.000000, 0.099783) 28 O ( 0.000000, 0.000000, 0.049216) 29 O ( 0.000000, 0.000000, 0.000965) 30 O ( 0.000000, 0.000000, 0.025266) 31 O ( 0.000000, 0.000000, -0.009901) 32 O ( 0.000000, 0.000000, -0.009902) 33 O ( 0.000000, 0.000000, -0.007308) 34 O ( 0.000000, 0.000000, 0.000173) 35 O ( 0.000000, 0.000000, -0.000490) 36 O ( 0.000000, 0.000000, -0.000528) 37 O ( 0.000000, 0.000000, 0.063710) 38 O ( 0.000000, 0.000000, 0.061744) 39 O ( 0.000000, 0.000000, 0.002438) 40 O ( 0.000000, 0.000000, 0.000971) 41 O ( 0.000000, 0.000000, -0.135371) 42 O ( 0.000000, 0.000000, 0.040627) 43 O ( 0.000000, 0.000000, 0.028542) 44 O ( 0.000000, 0.000000, 0.140457) 45 O ( 0.000000, 0.000000, 0.138987) 46 O ( 0.000000, 0.000000, 0.138982) 47 Ru ( 0.000000, 0.000000, -0.146372) 48 Ru ( 0.000000, 0.000000, 0.579991) 49 Ru ( 0.000000, 0.000000, -0.080898) 50 Ru ( 0.000000, 0.000000, 0.019260) 51 Ru ( 0.000000, 0.000000, 0.121121) 52 Ru ( 0.000000, 0.000000, -0.046851) 53 Ru ( 0.000000, 0.000000, -0.052860) 54 Ru ( 0.000000, 0.000000, -0.370073) 55 Ru ( 0.000000, 0.000000, -0.140986) 56 Ru ( 0.000000, 0.000000, 0.563537) 57 Ru ( 0.000000, 0.000000, -0.075558) 58 Ru ( 0.000000, 0.000000, 0.037561) 59 Ru ( 0.000000, 0.000000, 0.045532) 60 Ru ( 0.000000, 0.000000, -0.097988) 61 Ru ( 0.000000, 0.000000, -0.140894) 62 Ru ( 0.000000, 0.000000, 0.580003) 63 Ru ( 0.000000, 0.000000, -0.075562) 64 Ru ( 0.000000, 0.000000, 0.019319) 65 Ru ( 0.000000, 0.000000, 0.044557) 66 Ru ( 0.000000, 0.000000, -0.045426) 67 Ru ( 0.000000, 0.000000, -0.370183) 68 O ( 0.000000, 0.000000, -0.089064) 69 Ni ( 0.000000, 0.000000, 1.121217) 70 Ni ( 0.000000, 0.000000, 1.120546) 71 O ( 0.000000, 0.000000, 0.028584) 72 Ni ( 0.000000, 0.000000, 0.981870) 73 H ( 0.000000, 0.000000, 0.000374) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +402.064162 Potential: -552.859442 External: +0.000000 XC: -390.993317 Entropy (-ST): -1.620653 Local: +23.887606 -------------------------- Free energy: -519.521644 Extrapolated: -518.711318 Dipole-layer corrected work functions: 5.650340, 6.187858 eV Spin contamination: 2.508832 electrons Fermi level: -5.91910 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13141 0.29771 -5.86853 0.12540 0 338 -6.05814 0.26688 -5.85958 0.11848 0 339 -6.00238 0.23232 -5.83971 0.10378 0 340 -5.98285 0.21806 -5.78547 0.06937 1 337 -6.09147 0.28287 -5.92060 0.16792 1 338 -6.07203 0.27397 -5.82846 0.09591 1 339 -6.05564 0.26555 -5.78698 0.07021 1 340 -5.99589 0.22769 -5.76625 0.05940 No gap Forces in eV/Ang: 0 O -0.00282 -0.00023 -0.30819 1 O 0.00083 0.00021 0.43768 2 O -0.47452 -0.00204 -0.67259 3 O 0.47531 -0.00250 -0.67342 4 O -0.00351 -0.00007 0.05859 5 O -0.00976 -0.00078 0.33415 6 O -0.01010 0.01158 -0.07187 7 O 0.01196 0.01347 -0.07590 8 O 0.01655 0.00026 0.07226 9 O -0.00394 0.00008 0.03207 10 O -0.01355 -0.00472 0.02382 11 O 0.00725 -0.00401 0.02725 12 O -0.01395 -0.00341 0.00478 13 O 0.05353 0.01341 -0.00398 14 O 0.00079 0.00508 -0.35499 15 O -0.00152 0.01691 0.39903 16 O -0.46619 0.00000 -0.67244 17 O 0.46575 0.00001 -0.67234 18 O 0.00104 0.00275 0.04850 19 O -0.01287 -0.03549 0.55676 20 O -0.05405 -0.00037 -0.04459 21 O 0.05287 -0.00038 -0.04567 22 O 0.01095 -0.00139 0.01835 23 O -0.00140 -0.01024 0.08515 24 O 0.02853 0.00085 0.00559 25 O -0.03156 0.00070 0.02183 26 O -0.02112 -0.04883 -0.03559 27 O -0.08584 0.00843 0.02158 28 O -0.00659 0.00538 0.09005 29 O 0.00080 -0.00544 -0.35487 30 O -0.00154 -0.01659 0.39906 31 O -0.47456 0.00201 -0.67259 32 O 0.47532 0.00248 -0.67344 33 O 0.00091 -0.00128 0.04884 34 O -0.01270 0.03257 0.55745 35 O -0.01011 -0.01232 -0.07196 36 O 0.01198 -0.01420 -0.07587 37 O 0.01169 0.00172 0.02012 38 O 0.00260 0.01200 0.08590 39 O -0.01530 0.00171 0.02248 40 O 0.00703 0.00334 0.02720 41 O -0.01013 0.06611 -0.05831 42 O 0.04340 -0.00813 -0.01531 43 O 0.00320 0.00538 0.03095 44 O 0.00075 0.00006 1.52166 45 O -0.00023 -0.00348 1.51323 46 O -0.00020 0.00370 1.51329 47 Ru -0.00042 -0.00001 1.64526 48 Ru -0.00196 0.02103 -2.47057 49 Ru -0.00665 -0.00102 0.12310 50 Ru 0.00645 0.01568 -0.29993 51 Ru 0.00531 0.00042 -0.05656 52 Ru -0.00083 -0.02335 -0.10179 53 Ru -0.05190 0.00314 0.02874 54 Ru -0.01954 0.02124 0.02457 55 Ru -0.00001 -0.00104 1.65643 56 Ru 0.00134 -0.00006 -2.43744 57 Ru 0.00621 -0.06326 0.27517 58 Ru -0.00048 0.00007 -0.30909 59 Ru 0.00552 -0.04548 -0.02785 60 Ru -0.00231 -0.00136 -0.10405 61 Ru 0.00001 0.00103 1.65646 62 Ru -0.00193 -0.02110 -2.47070 63 Ru 0.00636 0.06129 0.27434 64 Ru 0.00632 -0.01483 -0.30009 65 Ru 0.00599 0.04601 -0.02815 66 Ru 0.00061 0.02597 -0.10232 67 Ru -0.01824 -0.03496 0.04448 68 O 0.01207 0.00927 -0.06093 69 Ni 0.01725 0.01116 -0.02156 70 Ni 0.01940 -0.02906 -0.01986 71 O -0.00640 -0.00446 0.03221 72 Ni 0.06025 -0.00061 0.01049 73 H 0.00973 0.00220 0.02433 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196365 -0.000452 20.148257 ( 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 0.026140 -0.001079 23.372149 ( 0.0000, 0.0000, 0.0000) 9 O 3.197148 -0.000970 22.749267 ( 0.0000, 0.0000, 0.0000) 10 O 1.241125 1.542660 21.411219 ( 0.0000, 0.0000, 0.0000) 11 O 5.151193 1.539806 21.414304 ( 0.0000, 0.0000, 0.0000) 12 O 0.042350 -0.000010 25.769862 ( 0.0000, 0.0000, 0.0000) 13 O 4.443459 1.530910 24.692507 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196963 3.101929 20.161205 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.004268 3.042289 23.371532 ( 0.0000, 0.0000, 0.0000) 23 O 3.190411 3.103989 22.584132 ( 0.0000, 0.0000, 0.0000) 24 O 1.234671 4.662477 21.415740 ( 0.0000, 0.0000, 0.0000) 25 O 5.154432 4.662363 21.422494 ( 0.0000, 0.0000, 0.0000) 26 O -0.008933 2.971915 25.933898 ( 0.0000, 0.0000, 0.0000) 27 O 4.385564 4.662137 24.813375 ( 0.0000, 0.0000, 0.0000) 28 O 1.893943 4.662614 24.936073 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196992 6.223260 20.161166 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.003903 6.283370 23.371516 ( 0.0000, 0.0000, 0.0000) 38 O 3.190405 6.221205 22.584666 ( 0.0000, 0.0000, 0.0000) 39 O 1.241155 7.782862 21.411126 ( 0.0000, 0.0000, 0.0000) 40 O 5.151188 7.785615 21.413974 ( 0.0000, 0.0000, 0.0000) 41 O -0.009611 6.353395 25.934350 ( 0.0000, 0.0000, 0.0000) 42 O 4.443645 7.792992 24.697567 ( 0.0000, 0.0000, 0.0000) 43 O 2.014329 7.760466 24.718236 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000471 -0.000388 21.436765 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195789 1.514131 21.453685 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222616 -0.000459 24.972726 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029696 1.609808 24.741861 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002498 3.098420 21.447885 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194139 4.662628 21.409999 ( 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 -0.002549 6.226956 21.447861 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195699 7.810665 21.453756 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029461 7.715810 24.742050 ( 0.0000, 0.0000, 0.0000) 68 O 3.209310 -0.000515 26.662831 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.254631 6.209918 24.531099 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.254657 3.115926 24.529414 ( 0.0000, 0.0000, 2.8000) 71 O 2.014649 1.565014 24.717084 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.126558 4.662996 24.722508 ( 0.0000, 0.0000, 2.8000) 73 H 1.893263 4.660727 25.913144 ( 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 08:10:11 -3.47 +inf -519.255252 3 1 +3.9456 iter: 2 08:11:15 -1.87 -2.27 -570.303470 37 1 +0.2409 iter: 3 08:12:18 -1.98 -1.33 -518.520928 4 1 +4.0130 iter: 4 08:13:22 -2.62 -2.66 -518.696484 3 1 +4.4616 iter: 5 08:14:27 -3.20 -3.03 -518.704330 3 1 +4.5171 iter: 6 08:15:31 -3.66 -3.41 -518.711330 3 1 +4.5410 iter: 7 08:16:34 -4.03 -3.25 -518.710099 2 1 +4.5017 iter: 8 08:17:39 -4.49 -3.54 -518.711646 3 1 +4.4893 iter: 9 08:18:43 -5.01 -3.81 -518.711550 2 1 +4.4840 iter: 10 08:19:46 -5.28 -3.83 -518.712728 2 1 +4.4732 iter: 11 08:20:50 -5.81 -4.07 -518.712249 2 1 +4.4672 iter: 12 08:21:54 -6.25 -4.11 -518.711826 2 1 +4.4804 iter: 13 08:22:58 -6.34 -3.89 -518.712467 2 1 +4.4720 iter: 14 08:24:02 -6.26 -4.23 -518.712544 2 1 +4.4680 iter: 15 08:25:06 -6.59 -4.20 -518.712142 2 1 +4.4724 iter: 16 08:26:10 -6.93 -4.57 -518.712402 2 1 +4.4744 iter: 17 08:27:14 -7.36 -4.61 -518.712367 2 1 +4.4748 iter: 18 08:28:18 -7.62 -4.69 -518.712413 2 1 +4.4767 Converged after 18 iterations. Dipole moment: (-61.461310, -48.336790, -0.176708) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.468680) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001253) 1 O ( 0.000000, 0.000000, 0.026810) 2 O ( 0.000000, 0.000000, -0.009794) 3 O ( 0.000000, 0.000000, -0.009793) 4 O ( 0.000000, 0.000000, -0.018925) 5 O ( 0.000000, 0.000000, -0.002596) 6 O ( 0.000000, 0.000000, -0.000491) 7 O ( 0.000000, 0.000000, -0.000530) 8 O ( 0.000000, 0.000000, 0.022796) 9 O ( 0.000000, 0.000000, 0.007383) 10 O ( 0.000000, 0.000000, 0.002415) 11 O ( 0.000000, 0.000000, 0.000958) 12 O ( 0.000000, 0.000000, 0.024512) 13 O ( 0.000000, 0.000000, 0.040431) 14 O ( 0.000000, 0.000000, 0.000949) 15 O ( 0.000000, 0.000000, 0.025158) 16 O ( 0.000000, 0.000000, -0.009060) 17 O ( 0.000000, 0.000000, -0.008854) 18 O ( 0.000000, 0.000000, -0.007213) 19 O ( 0.000000, 0.000000, 0.000191) 20 O ( 0.000000, 0.000000, -0.000722) 21 O ( 0.000000, 0.000000, -0.000854) 22 O ( 0.000000, 0.000000, 0.063529) 23 O ( 0.000000, 0.000000, 0.061462) 24 O ( 0.000000, 0.000000, -0.001278) 25 O ( 0.000000, 0.000000, -0.000957) 26 O ( 0.000000, 0.000000, -0.131827) 27 O ( 0.000000, 0.000000, 0.099799) 28 O ( 0.000000, 0.000000, 0.049262) 29 O ( 0.000000, 0.000000, 0.000956) 30 O ( 0.000000, 0.000000, 0.025163) 31 O ( 0.000000, 0.000000, -0.009793) 32 O ( 0.000000, 0.000000, -0.009794) 33 O ( 0.000000, 0.000000, -0.007244) 34 O ( 0.000000, 0.000000, 0.000178) 35 O ( 0.000000, 0.000000, -0.000495) 36 O ( 0.000000, 0.000000, -0.000535) 37 O ( 0.000000, 0.000000, 0.063678) 38 O ( 0.000000, 0.000000, 0.061722) 39 O ( 0.000000, 0.000000, 0.002422) 40 O ( 0.000000, 0.000000, 0.000969) 41 O ( 0.000000, 0.000000, -0.132311) 42 O ( 0.000000, 0.000000, 0.040590) 43 O ( 0.000000, 0.000000, 0.028480) 44 O ( 0.000000, 0.000000, 0.139678) 45 O ( 0.000000, 0.000000, 0.138220) 46 O ( 0.000000, 0.000000, 0.138216) 47 Ru ( 0.000000, 0.000000, -0.144952) 48 Ru ( 0.000000, 0.000000, 0.577255) 49 Ru ( 0.000000, 0.000000, -0.080907) 50 Ru ( 0.000000, 0.000000, 0.019330) 51 Ru ( 0.000000, 0.000000, 0.118770) 52 Ru ( 0.000000, 0.000000, -0.046000) 53 Ru ( 0.000000, 0.000000, -0.051974) 54 Ru ( 0.000000, 0.000000, -0.362781) 55 Ru ( 0.000000, 0.000000, -0.139409) 56 Ru ( 0.000000, 0.000000, 0.560697) 57 Ru ( 0.000000, 0.000000, -0.075112) 58 Ru ( 0.000000, 0.000000, 0.037428) 59 Ru ( 0.000000, 0.000000, 0.045600) 60 Ru ( 0.000000, 0.000000, -0.098842) 61 Ru ( 0.000000, 0.000000, -0.139361) 62 Ru ( 0.000000, 0.000000, 0.577268) 63 Ru ( 0.000000, 0.000000, -0.075108) 64 Ru ( 0.000000, 0.000000, 0.019319) 65 Ru ( 0.000000, 0.000000, 0.044971) 66 Ru ( 0.000000, 0.000000, -0.044628) 67 Ru ( 0.000000, 0.000000, -0.363456) 68 O ( 0.000000, 0.000000, -0.087443) 69 Ni ( 0.000000, 0.000000, 1.118881) 70 Ni ( 0.000000, 0.000000, 1.118556) 71 O ( 0.000000, 0.000000, 0.028563) 72 Ni ( 0.000000, 0.000000, 0.980114) 73 H ( 0.000000, 0.000000, 0.000378) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +402.207989 Potential: -552.984264 External: +0.000000 XC: -391.011118 Entropy (-ST): -1.620492 Local: +23.885226 -------------------------- Free energy: -519.522659 Extrapolated: -518.712413 Dipole-layer corrected work functions: 5.649525, 6.185643 eV Spin contamination: 2.480246 electrons Fermi level: -5.91758 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13078 0.29799 -5.86695 0.12535 0 338 -6.05722 0.26720 -5.85570 0.11668 0 339 -6.00177 0.23295 -5.83729 0.10313 0 340 -5.98183 0.21843 -5.78495 0.06992 1 337 -6.09076 0.28321 -5.91926 0.16806 1 338 -6.07088 0.27415 -5.82692 0.09590 1 339 -6.05408 0.26552 -5.78651 0.07079 1 340 -5.99408 0.22748 -5.76300 0.05856 No gap Forces in eV/Ang: 0 O -0.00280 -0.00022 -0.30904 1 O 0.00098 0.00021 0.43434 2 O -0.47539 -0.00218 -0.67063 3 O 0.47618 -0.00265 -0.67143 4 O -0.00082 0.00009 0.02835 5 O -0.00941 -0.00068 0.32710 6 O -0.01094 0.01091 -0.06900 7 O 0.01265 0.01301 -0.07326 8 O 0.01684 0.00040 0.04591 9 O -0.00226 0.00011 0.01654 10 O -0.00495 -0.00586 0.01558 11 O 0.00235 -0.00578 0.02015 12 O -0.01182 -0.00170 -0.00447 13 O 0.03645 -0.00076 -0.00158 14 O 0.00080 0.00471 -0.35519 15 O -0.00152 0.01690 0.39548 16 O -0.46711 -0.00000 -0.67042 17 O 0.46664 0.00000 -0.67033 18 O 0.00039 -0.00267 0.02711 19 O -0.01238 -0.03746 0.55346 20 O -0.05465 -0.00040 -0.04319 21 O 0.05349 -0.00039 -0.04412 22 O 0.01090 -0.00081 0.01258 23 O 0.00130 -0.00466 0.03435 24 O 0.01107 0.00084 0.00403 25 O -0.01098 0.00056 0.01934 26 O -0.02637 -0.00591 -0.01588 27 O -0.04411 0.00480 0.02720 28 O -0.00649 0.00156 0.06520 29 O 0.00081 -0.00508 -0.35505 30 O -0.00155 -0.01661 0.39548 31 O -0.47543 0.00216 -0.67063 32 O 0.47619 0.00264 -0.67145 33 O 0.00007 0.00390 0.02722 34 O -0.01225 0.03424 0.55437 35 O -0.01095 -0.01165 -0.06909 36 O 0.01268 -0.01374 -0.07322 37 O 0.01163 0.00064 0.01418 38 O 0.00435 0.00638 0.03435 39 O -0.00549 0.00373 0.01429 40 O 0.00168 0.00551 0.02008 41 O -0.01807 0.00937 -0.02366 42 O 0.02954 0.00353 -0.01253 43 O -0.00478 0.00541 0.02983 44 O 0.00072 0.00008 1.52499 45 O -0.00022 -0.00365 1.51646 46 O -0.00019 0.00386 1.51651 47 Ru -0.00041 0.00001 1.64870 48 Ru -0.00200 0.02069 -2.46751 49 Ru -0.00702 -0.00098 0.12250 50 Ru 0.00630 0.01710 -0.30273 51 Ru 0.00095 -0.00015 -0.01053 52 Ru -0.00072 0.00062 -0.03873 53 Ru -0.01372 0.00110 -0.00252 54 Ru -0.00477 0.00186 0.01584 55 Ru 0.00001 -0.00122 1.65972 56 Ru 0.00137 -0.00007 -2.43389 57 Ru 0.00633 -0.06367 0.27363 58 Ru -0.00070 0.00015 -0.30966 59 Ru 0.00204 -0.00374 -0.00776 60 Ru -0.00015 0.00000 -0.02041 61 Ru 0.00003 0.00120 1.65971 62 Ru -0.00198 -0.02073 -2.46761 63 Ru 0.00648 0.06170 0.27298 64 Ru 0.00616 -0.01626 -0.30276 65 Ru 0.00248 0.00367 -0.00872 66 Ru 0.00002 0.00077 -0.03807 67 Ru -0.00460 -0.00539 0.02283 68 O 0.01566 0.00874 -0.04633 69 Ni 0.00569 0.00318 -0.00880 70 Ni 0.00750 -0.01372 -0.00742 71 O -0.01268 -0.00505 0.03146 72 Ni 0.03479 -0.00174 0.01317 73 H 0.01271 0.00198 0.03567 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196411 -0.000418 20.148840 ( 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 0.027235 -0.000975 23.372848 ( 0.0000, 0.0000, 0.0000) 9 O 3.196863 -0.000975 22.748978 ( 0.0000, 0.0000, 0.0000) 10 O 1.241025 1.542759 21.411197 ( 0.0000, 0.0000, 0.0000) 11 O 5.151301 1.539889 21.414636 ( 0.0000, 0.0000, 0.0000) 12 O 0.042642 0.000016 25.769355 ( 0.0000, 0.0000, 0.0000) 13 O 4.443807 1.530290 24.691347 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197066 3.102228 20.161616 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.005165 3.041558 23.372692 ( 0.0000, 0.0000, 0.0000) 23 O 3.190325 3.104055 22.585010 ( 0.0000, 0.0000, 0.0000) 24 O 1.234955 4.662537 21.416264 ( 0.0000, 0.0000, 0.0000) 25 O 5.154319 4.662447 21.423501 ( 0.0000, 0.0000, 0.0000) 26 O -0.010533 2.970458 25.936015 ( 0.0000, 0.0000, 0.0000) 27 O 4.384219 4.662341 24.814296 ( 0.0000, 0.0000, 0.0000) 28 O 1.892998 4.662697 24.939722 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197079 6.223090 20.161591 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.004809 6.284110 23.372726 ( 0.0000, 0.0000, 0.0000) 38 O 3.190309 6.221242 22.585499 ( 0.0000, 0.0000, 0.0000) 39 O 1.241050 7.782834 21.411170 ( 0.0000, 0.0000, 0.0000) 40 O 5.151270 7.785617 21.414383 ( 0.0000, 0.0000, 0.0000) 41 O -0.011029 6.355184 25.936454 ( 0.0000, 0.0000, 0.0000) 42 O 4.444005 7.793498 24.696185 ( 0.0000, 0.0000, 0.0000) 43 O 2.014350 7.760374 24.719162 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000371 -0.000338 21.436509 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195776 1.514140 21.453050 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222710 -0.000462 24.973525 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029786 1.610217 24.742555 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002315 3.098151 21.448265 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194169 4.662670 21.409749 ( 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 -0.002365 6.227327 21.448219 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195669 7.810779 21.453155 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029525 7.715292 24.742865 ( 0.0000, 0.0000, 0.0000) 68 O 3.210376 -0.001036 26.663384 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.254128 6.209930 24.531635 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.254205 3.115895 24.529993 ( 0.0000, 0.0000, 2.8000) 71 O 2.014642 1.565173 24.718537 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.126525 4.663108 24.726907 ( 0.0000, 0.0000, 2.8000) 73 H 1.894517 4.660868 25.916612 ( 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 08:30:36 -3.71 +inf -518.725983 3 1 +4.4401 iter: 2 08:31:40 -3.64 -3.18 -519.328127 3 1 +4.9259 iter: 3 08:32:44 -3.64 -2.18 -518.710269 3 1 +4.6369 iter: 4 08:33:48 -4.25 -3.54 -518.713691 3 1 +4.5365 iter: 5 08:34:52 -4.69 -4.01 -518.713425 2 1 +4.5184 iter: 6 08:35:57 -5.19 -3.93 -518.713439 2 1 +4.5124 iter: 7 08:37:01 -5.61 -3.94 -518.714052 2 1 +4.5052 iter: 8 08:38:05 -6.04 -4.20 -518.714060 2 1 +4.5040 iter: 9 08:39:09 -6.22 -4.28 -518.714769 2 1 +4.4952 iter: 10 08:40:13 -6.77 -4.10 -518.714215 2 1 +4.4995 iter: 11 08:41:18 -6.79 -4.37 -518.714518 2 1 +4.4989 iter: 12 08:42:22 -6.74 -4.40 -518.714276 2 1 +4.5003 iter: 13 08:43:27 -7.11 -4.75 -518.714406 2 1 +4.5016 iter: 14 08:44:31 -7.58 -4.85 -518.714378 2 1 +4.5016 Converged after 14 iterations. Dipole moment: (-61.477420, -48.309923, -0.175788) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.498509) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001260) 1 O ( 0.000000, 0.000000, 0.026905) 2 O ( 0.000000, 0.000000, -0.009943) 3 O ( 0.000000, 0.000000, -0.009941) 4 O ( 0.000000, 0.000000, -0.018856) 5 O ( 0.000000, 0.000000, -0.002620) 6 O ( 0.000000, 0.000000, -0.000507) 7 O ( 0.000000, 0.000000, -0.000551) 8 O ( 0.000000, 0.000000, 0.023169) 9 O ( 0.000000, 0.000000, 0.007658) 10 O ( 0.000000, 0.000000, 0.002398) 11 O ( 0.000000, 0.000000, 0.000969) 12 O ( 0.000000, 0.000000, 0.024492) 13 O ( 0.000000, 0.000000, 0.040882) 14 O ( 0.000000, 0.000000, 0.000997) 15 O ( 0.000000, 0.000000, 0.025252) 16 O ( 0.000000, 0.000000, -0.009194) 17 O ( 0.000000, 0.000000, -0.008987) 18 O ( 0.000000, 0.000000, -0.007266) 19 O ( 0.000000, 0.000000, 0.000213) 20 O ( 0.000000, 0.000000, -0.000735) 21 O ( 0.000000, 0.000000, -0.000872) 22 O ( 0.000000, 0.000000, 0.064235) 23 O ( 0.000000, 0.000000, 0.062033) 24 O ( 0.000000, 0.000000, -0.001252) 25 O ( 0.000000, 0.000000, -0.000936) 26 O ( 0.000000, 0.000000, -0.132747) 27 O ( 0.000000, 0.000000, 0.100775) 28 O ( 0.000000, 0.000000, 0.049633) 29 O ( 0.000000, 0.000000, 0.001002) 30 O ( 0.000000, 0.000000, 0.025257) 31 O ( 0.000000, 0.000000, -0.009943) 32 O ( 0.000000, 0.000000, -0.009943) 33 O ( 0.000000, 0.000000, -0.007293) 34 O ( 0.000000, 0.000000, 0.000204) 35 O ( 0.000000, 0.000000, -0.000509) 36 O ( 0.000000, 0.000000, -0.000556) 37 O ( 0.000000, 0.000000, 0.064338) 38 O ( 0.000000, 0.000000, 0.062268) 39 O ( 0.000000, 0.000000, 0.002406) 40 O ( 0.000000, 0.000000, 0.000981) 41 O ( 0.000000, 0.000000, -0.133155) 42 O ( 0.000000, 0.000000, 0.041006) 43 O ( 0.000000, 0.000000, 0.028850) 44 O ( 0.000000, 0.000000, 0.141420) 45 O ( 0.000000, 0.000000, 0.139932) 46 O ( 0.000000, 0.000000, 0.139930) 47 Ru ( 0.000000, 0.000000, -0.147026) 48 Ru ( 0.000000, 0.000000, 0.583193) 49 Ru ( 0.000000, 0.000000, -0.081892) 50 Ru ( 0.000000, 0.000000, 0.019514) 51 Ru ( 0.000000, 0.000000, 0.118220) 52 Ru ( 0.000000, 0.000000, -0.045222) 53 Ru ( 0.000000, 0.000000, -0.053730) 54 Ru ( 0.000000, 0.000000, -0.364529) 55 Ru ( 0.000000, 0.000000, -0.141145) 56 Ru ( 0.000000, 0.000000, 0.566219) 57 Ru ( 0.000000, 0.000000, -0.075639) 58 Ru ( 0.000000, 0.000000, 0.037516) 59 Ru ( 0.000000, 0.000000, 0.047995) 60 Ru ( 0.000000, 0.000000, -0.099558) 61 Ru ( 0.000000, 0.000000, -0.141127) 62 Ru ( 0.000000, 0.000000, 0.583210) 63 Ru ( 0.000000, 0.000000, -0.075640) 64 Ru ( 0.000000, 0.000000, 0.019463) 65 Ru ( 0.000000, 0.000000, 0.047614) 66 Ru ( 0.000000, 0.000000, -0.043949) 67 Ru ( 0.000000, 0.000000, -0.365578) 68 O ( 0.000000, 0.000000, -0.089284) 69 Ni ( 0.000000, 0.000000, 1.122897) 70 Ni ( 0.000000, 0.000000, 1.123134) 71 O ( 0.000000, 0.000000, 0.028983) 72 Ni ( 0.000000, 0.000000, 0.986387) 73 H ( 0.000000, 0.000000, 0.000374) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +402.235742 Potential: -553.010271 External: +0.000000 XC: -391.016012 Entropy (-ST): -1.618252 Local: +23.885289 -------------------------- Free energy: -519.523505 Extrapolated: -518.714378 Dipole-layer corrected work functions: 5.648885, 6.182209 eV Spin contamination: 2.495967 electrons Fermi level: -5.91555 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12969 0.29829 -5.86522 0.12559 0 338 -6.05669 0.26800 -5.85352 0.11657 0 339 -6.00132 0.23406 -5.83426 0.10243 0 340 -5.98068 0.21910 -5.78194 0.06939 1 337 -6.09053 0.28398 -5.91732 0.16814 1 338 -6.06870 0.27407 -5.82434 0.09552 1 339 -6.05230 0.26566 -5.78339 0.07019 1 340 -5.99286 0.22806 -5.75932 0.05778 No gap Forces in eV/Ang: 0 O -0.00270 -0.00020 -0.30854 1 O 0.00097 0.00019 0.43525 2 O -0.47514 -0.00224 -0.66977 3 O 0.47593 -0.00273 -0.67057 4 O -0.00033 0.00017 0.00800 5 O -0.00988 -0.00076 0.32731 6 O -0.01126 0.01078 -0.06725 7 O 0.01311 0.01293 -0.07136 8 O 0.02353 -0.00011 0.02524 9 O -0.00308 0.00137 0.01183 10 O 0.00190 -0.00725 0.01093 11 O -0.00149 -0.00720 0.01619 12 O -0.01445 -0.00284 0.00749 13 O 0.02491 0.00515 0.00583 14 O 0.00081 0.00511 -0.35489 15 O -0.00157 0.01701 0.39618 16 O -0.46683 0.00001 -0.66957 17 O 0.46640 0.00002 -0.66950 18 O -0.00027 -0.00719 0.01161 19 O -0.01296 -0.03540 0.55833 20 O -0.05414 -0.00029 -0.04243 21 O 0.05318 -0.00030 -0.04329 22 O 0.00535 0.01718 0.00722 23 O 0.00361 -0.00571 0.01157 24 O 0.00345 0.00082 0.00303 25 O 0.00080 0.00033 0.01879 26 O -0.02607 -0.00866 -0.01617 27 O -0.01359 0.00270 0.01777 28 O -0.00528 0.00029 0.07016 29 O 0.00082 -0.00545 -0.35479 30 O -0.00159 -0.01670 0.39616 31 O -0.47517 0.00221 -0.66977 32 O 0.47593 0.00270 -0.67059 33 O -0.00046 0.00795 0.01144 34 O -0.01281 0.03268 0.55938 35 O -0.01125 -0.01148 -0.06733 36 O 0.01311 -0.01360 -0.07134 37 O 0.00634 -0.01761 0.00779 38 O 0.00644 0.00660 0.01154 39 O 0.00116 0.00537 0.00903 40 O -0.00158 0.00699 0.01570 41 O -0.01834 0.00567 -0.01621 42 O 0.01822 -0.00136 -0.00923 43 O -0.00344 0.00647 0.03543 44 O 0.00071 0.00005 1.52400 45 O -0.00022 -0.00373 1.51571 46 O -0.00018 0.00393 1.51575 47 Ru -0.00039 -0.00002 1.64837 48 Ru -0.00199 0.02045 -2.46537 49 Ru -0.00705 -0.00100 0.12566 50 Ru 0.00619 0.01746 -0.30114 51 Ru -0.00088 -0.00059 0.00407 52 Ru 0.00073 0.00802 -0.01435 53 Ru -0.01459 0.00108 -0.02142 54 Ru -0.00641 -0.00988 0.00949 55 Ru 0.00000 -0.00121 1.65935 56 Ru 0.00134 -0.00001 -2.43140 57 Ru 0.00644 -0.06324 0.27696 58 Ru -0.00063 0.00012 -0.30608 59 Ru -0.00173 0.00716 -0.00051 60 Ru 0.00249 0.00029 0.00267 61 Ru 0.00001 0.00123 1.65937 62 Ru -0.00197 -0.02056 -2.46548 63 Ru 0.00659 0.06147 0.27656 64 Ru 0.00607 -0.01666 -0.30110 65 Ru -0.00141 -0.00673 -0.00062 66 Ru 0.00168 -0.00701 -0.01479 67 Ru -0.00506 0.01369 0.01243 68 O 0.01183 0.01207 -0.03951 69 Ni 0.00899 0.00583 -0.01507 70 Ni 0.01139 -0.01482 -0.01272 71 O -0.00915 -0.00811 0.03659 72 Ni 0.01661 -0.00316 -0.00376 73 H 0.01526 0.00221 0.04394 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196712 -0.000299 20.149761 ( 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 0.031062 -0.000658 23.374246 ( 0.0000, 0.0000, 0.0000) 9 O 3.196005 -0.000956 22.748509 ( 0.0000, 0.0000, 0.0000) 10 O 1.241038 1.542983 21.411386 ( 0.0000, 0.0000, 0.0000) 11 O 5.151362 1.540005 21.416002 ( 0.0000, 0.0000, 0.0000) 12 O 0.042985 0.000079 25.768108 ( 0.0000, 0.0000, 0.0000) 13 O 4.444949 1.527870 24.688524 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197330 3.102917 20.162766 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.007780 3.040119 23.375947 ( 0.0000, 0.0000, 0.0000) 23 O 3.190289 3.104315 22.587331 ( 0.0000, 0.0000, 0.0000) 24 O 1.235465 4.662737 21.417721 ( 0.0000, 0.0000, 0.0000) 25 O 5.154568 4.662687 21.426938 ( 0.0000, 0.0000, 0.0000) 26 O -0.015781 2.965973 25.942018 ( 0.0000, 0.0000, 0.0000) 27 O 4.382193 4.662906 24.817409 ( 0.0000, 0.0000, 0.0000) 28 O 1.888817 4.662553 24.952252 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197285 6.222831 20.162760 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.007483 6.285597 23.376111 ( 0.0000, 0.0000, 0.0000) 38 O 3.190325 6.221327 22.587771 ( 0.0000, 0.0000, 0.0000) 39 O 1.241100 7.782771 21.411480 ( 0.0000, 0.0000, 0.0000) 40 O 5.151230 7.785731 21.415937 ( 0.0000, 0.0000, 0.0000) 41 O -0.015592 6.360389 25.942720 ( 0.0000, 0.0000, 0.0000) 42 O 4.445158 7.795655 24.692361 ( 0.0000, 0.0000, 0.0000) 43 O 2.013719 7.760815 24.723224 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000189 -0.000246 21.436725 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195755 1.514360 21.451769 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223133 -0.000464 24.974268 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030203 1.611072 24.744745 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001885 3.097512 21.449468 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194395 4.662840 21.409837 ( 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 -0.001923 6.228289 21.449347 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195628 7.810935 21.451943 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029877 7.714321 24.745384 ( 0.0000, 0.0000, 0.0000) 68 O 3.214067 -0.002294 26.663662 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.252543 6.209821 24.532397 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.252900 3.115878 24.530907 ( 0.0000, 0.0000, 2.8000) 71 O 2.013968 1.564756 24.724224 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.126631 4.663375 24.739222 ( 0.0000, 0.0000, 2.8000) 73 H 1.898959 4.661399 25.928320 ( 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 08:46:50 -2.79 +inf -518.741690 3 1 +4.5901 iter: 2 08:47:54 -3.41 -3.12 -518.858267 3 1 +4.7426 iter: 3 08:48:58 -3.62 -2.50 -518.837119 3 1 +4.3014 iter: 4 08:50:02 -3.95 -2.58 -518.713342 3 1 +4.5167 iter: 5 08:51:06 -4.70 -3.52 -518.716469 3 1 +4.5779 iter: 6 08:52:10 -5.09 -3.35 -518.716144 2 1 +4.5724 iter: 7 08:53:14 -5.32 -3.52 -518.716786 2 1 +4.5496 iter: 8 08:54:18 -5.48 -3.86 -518.718810 2 1 +4.5412 iter: 9 08:55:22 -5.92 -3.71 -518.716708 2 1 +4.5577 iter: 10 08:56:27 -5.83 -3.82 -518.718592 2 1 +4.5426 iter: 11 08:57:31 -5.83 -3.77 -518.717736 2 1 +4.5526 iter: 12 08:58:35 -6.13 -4.24 -518.717204 2 1 +4.5597 iter: 13 08:59:39 -6.68 -4.32 -518.717633 2 1 +4.5588 iter: 14 09:00:43 -7.02 -4.48 -518.717700 2 1 +4.5592 iter: 15 09:01:47 -7.10 -4.48 -518.717493 2 1 +4.5621 iter: 16 09:02:51 -7.24 -4.60 -518.717778 2 1 +4.5575 iter: 17 09:03:55 -7.21 -4.26 -518.717542 2 1 +4.5631 iter: 18 09:05:04 -7.28 -4.68 -518.717488 2 1 +4.5660 iter: 19 09:06:08 -7.63 -4.85 -518.717600 2 1 +4.5665 Converged after 19 iterations. Dipole moment: (-61.459541, -48.254062, -0.173883) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.559111) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001175) 1 O ( 0.000000, 0.000000, 0.026986) 2 O ( 0.000000, 0.000000, -0.010058) 3 O ( 0.000000, 0.000000, -0.010054) 4 O ( 0.000000, 0.000000, -0.018646) 5 O ( 0.000000, 0.000000, -0.002627) 6 O ( 0.000000, 0.000000, -0.000529) 7 O ( 0.000000, 0.000000, -0.000592) 8 O ( 0.000000, 0.000000, 0.023696) 9 O ( 0.000000, 0.000000, 0.007938) 10 O ( 0.000000, 0.000000, 0.002298) 11 O ( 0.000000, 0.000000, 0.000983) 12 O ( 0.000000, 0.000000, 0.025907) 13 O ( 0.000000, 0.000000, 0.041649) 14 O ( 0.000000, 0.000000, 0.000993) 15 O ( 0.000000, 0.000000, 0.025306) 16 O ( 0.000000, 0.000000, -0.009300) 17 O ( 0.000000, 0.000000, -0.009092) 18 O ( 0.000000, 0.000000, -0.007378) 19 O ( 0.000000, 0.000000, 0.000321) 20 O ( 0.000000, 0.000000, -0.000746) 21 O ( 0.000000, 0.000000, -0.000887) 22 O ( 0.000000, 0.000000, 0.065062) 23 O ( 0.000000, 0.000000, 0.062422) 24 O ( 0.000000, 0.000000, -0.001132) 25 O ( 0.000000, 0.000000, -0.000775) 26 O ( 0.000000, 0.000000, -0.131044) 27 O ( 0.000000, 0.000000, 0.102472) 28 O ( 0.000000, 0.000000, 0.050389) 29 O ( 0.000000, 0.000000, 0.000994) 30 O ( 0.000000, 0.000000, 0.025311) 31 O ( 0.000000, 0.000000, -0.010060) 32 O ( 0.000000, 0.000000, -0.010057) 33 O ( 0.000000, 0.000000, -0.007399) 34 O ( 0.000000, 0.000000, 0.000322) 35 O ( 0.000000, 0.000000, -0.000528) 36 O ( 0.000000, 0.000000, -0.000594) 37 O ( 0.000000, 0.000000, 0.065071) 38 O ( 0.000000, 0.000000, 0.062587) 39 O ( 0.000000, 0.000000, 0.002310) 40 O ( 0.000000, 0.000000, 0.000996) 41 O ( 0.000000, 0.000000, -0.131113) 42 O ( 0.000000, 0.000000, 0.041705) 43 O ( 0.000000, 0.000000, 0.029520) 44 O ( 0.000000, 0.000000, 0.141422) 45 O ( 0.000000, 0.000000, 0.139907) 46 O ( 0.000000, 0.000000, 0.139907) 47 Ru ( 0.000000, 0.000000, -0.148441) 48 Ru ( 0.000000, 0.000000, 0.583711) 49 Ru ( 0.000000, 0.000000, -0.082508) 50 Ru ( 0.000000, 0.000000, 0.019928) 51 Ru ( 0.000000, 0.000000, 0.116356) 52 Ru ( 0.000000, 0.000000, -0.044582) 53 Ru ( 0.000000, 0.000000, -0.055535) 54 Ru ( 0.000000, 0.000000, -0.360607) 55 Ru ( 0.000000, 0.000000, -0.142218) 56 Ru ( 0.000000, 0.000000, 0.566276) 57 Ru ( 0.000000, 0.000000, -0.075878) 58 Ru ( 0.000000, 0.000000, 0.037597) 59 Ru ( 0.000000, 0.000000, 0.052370) 60 Ru ( 0.000000, 0.000000, -0.101402) 61 Ru ( 0.000000, 0.000000, -0.142232) 62 Ru ( 0.000000, 0.000000, 0.583725) 63 Ru ( 0.000000, 0.000000, -0.075903) 64 Ru ( 0.000000, 0.000000, 0.019853) 65 Ru ( 0.000000, 0.000000, 0.052446) 66 Ru ( 0.000000, 0.000000, -0.043525) 67 Ru ( 0.000000, 0.000000, -0.361949) 68 O ( 0.000000, 0.000000, -0.090555) 69 Ni ( 0.000000, 0.000000, 1.130901) 70 Ni ( 0.000000, 0.000000, 1.132699) 71 O ( 0.000000, 0.000000, 0.029767) 72 Ni ( 0.000000, 0.000000, 0.998598) 73 H ( 0.000000, 0.000000, 0.000393) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +402.087020 Potential: -552.898061 External: +0.000000 XC: -390.984825 Entropy (-ST): -1.615247 Local: +23.885891 -------------------------- Free energy: -519.525223 Extrapolated: -518.717600 Dipole-layer corrected work functions: 5.649281, 6.176828 eV Spin contamination: 2.488687 electrons Fermi level: -5.91305 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12850 0.29870 -5.86235 0.12530 0 338 -6.05764 0.26978 -5.84834 0.11455 0 339 -6.00316 0.23706 -5.82967 0.10095 0 340 -5.98016 0.22058 -5.77931 0.06931 1 337 -6.09203 0.28563 -5.91470 0.16804 1 338 -6.06586 0.27391 -5.82109 0.09501 1 339 -6.05066 0.26612 -5.78068 0.07007 1 340 -5.99366 0.23043 -5.75208 0.05554 No gap Forces in eV/Ang: 0 O -0.00252 -0.00014 -0.30975 1 O 0.00075 0.00017 0.43633 2 O -0.47494 -0.00245 -0.67009 3 O 0.47573 -0.00297 -0.67089 4 O -0.00239 0.00031 -0.01366 5 O -0.01172 -0.00076 0.33172 6 O -0.01226 0.01092 -0.06728 7 O 0.01439 0.01315 -0.07093 8 O 0.04091 0.00059 0.00098 9 O -0.00396 0.00349 -0.00164 10 O 0.00674 -0.00994 0.00395 11 O -0.00222 -0.01132 0.00967 12 O -0.02056 -0.00409 0.04112 13 O 0.00655 0.01570 0.01588 14 O 0.00067 0.00565 -0.35526 15 O -0.00165 0.01672 0.39720 16 O -0.46659 0.00002 -0.66996 17 O 0.46626 0.00003 -0.66994 18 O -0.00075 -0.01211 -0.01678 19 O -0.01467 -0.03287 0.56736 20 O -0.05434 -0.00007 -0.04324 21 O 0.05394 -0.00012 -0.04391 22 O 0.00170 0.01390 -0.01037 23 O 0.00339 -0.01042 -0.03423 24 O -0.00177 0.00087 -0.00030 25 O 0.01421 0.00050 0.00685 26 O -0.01258 -0.00767 0.00647 27 O 0.00648 0.00000 0.01626 28 O 0.03778 0.00411 0.03473 29 O 0.00068 -0.00590 -0.35534 30 O -0.00163 -0.01648 0.39715 31 O -0.47496 0.00241 -0.67009 32 O 0.47572 0.00292 -0.67090 33 O -0.00034 0.01114 -0.01723 34 O -0.01454 0.03115 0.56865 35 O -0.01222 -0.01141 -0.06745 36 O 0.01434 -0.01356 -0.07104 37 O 0.00221 -0.01619 -0.00947 38 O 0.00462 0.00913 -0.03479 39 O 0.00596 0.00908 0.00170 40 O -0.00123 0.01139 0.00861 41 O -0.00704 -0.00266 0.01531 42 O 0.00278 -0.00635 -0.00749 43 O 0.00607 -0.00688 0.03551 44 O 0.00070 0.00002 1.52165 45 O -0.00023 -0.00374 1.51339 46 O -0.00019 0.00387 1.51341 47 Ru -0.00037 -0.00002 1.64715 48 Ru -0.00194 0.01979 -2.46468 49 Ru -0.00631 -0.00081 0.12041 50 Ru 0.00613 0.01779 -0.30080 51 Ru 0.00019 0.00039 0.03563 52 Ru 0.00263 0.01690 0.03777 53 Ru 0.00524 -0.00215 -0.04586 54 Ru -0.00571 -0.04116 -0.01470 55 Ru -0.00006 -0.00143 1.65792 56 Ru 0.00130 0.00002 -2.43044 57 Ru 0.00669 -0.06101 0.27728 58 Ru -0.00017 -0.00017 -0.30250 59 Ru -0.00192 0.02145 0.01715 60 Ru 0.00344 0.00059 0.04957 61 Ru -0.00006 0.00145 1.65796 62 Ru -0.00194 -0.01992 -2.46476 63 Ru 0.00670 0.05994 0.27708 64 Ru 0.00609 -0.01693 -0.30103 65 Ru -0.00227 -0.02278 0.01912 66 Ru 0.00348 -0.01674 0.03800 67 Ru -0.00400 0.05063 -0.02190 68 O -0.01019 0.01717 -0.00913 69 Ni 0.01329 0.00624 -0.00303 70 Ni 0.01460 -0.01107 0.00181 71 O 0.00576 0.00641 0.03236 72 Ni -0.01294 -0.00455 -0.01980 73 H 0.00670 0.00036 0.07662 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197003 -0.000157 20.150512 ( 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 0.036094 -0.000262 23.375683 ( 0.0000, 0.0000, 0.0000) 9 O 3.194943 -0.000886 22.747700 ( 0.0000, 0.0000, 0.0000) 10 O 1.241154 1.543158 21.411466 ( 0.0000, 0.0000, 0.0000) 11 O 5.151448 1.540021 21.417523 ( 0.0000, 0.0000, 0.0000) 12 O 0.043269 0.000120 25.767222 ( 0.0000, 0.0000, 0.0000) 13 O 4.446003 1.525407 24.685296 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197639 3.103584 20.163508 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.010865 3.038547 23.379569 ( 0.0000, 0.0000, 0.0000) 23 O 3.190206 3.104489 22.589067 ( 0.0000, 0.0000, 0.0000) 24 O 1.235951 4.662982 21.419433 ( 0.0000, 0.0000, 0.0000) 25 O 5.155162 4.662985 21.430817 ( 0.0000, 0.0000, 0.0000) 26 O -0.021805 2.960915 25.949651 ( 0.0000, 0.0000, 0.0000) 27 O 4.379606 4.663535 24.821090 ( 0.0000, 0.0000, 0.0000) 28 O 1.885099 4.662537 24.966862 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197538 6.222632 20.163525 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.010626 6.287179 23.379897 ( 0.0000, 0.0000, 0.0000) 38 O 3.190264 6.221508 22.589427 ( 0.0000, 0.0000, 0.0000) 39 O 1.241245 7.782815 21.411696 ( 0.0000, 0.0000, 0.0000) 40 O 5.151218 7.786003 21.417675 ( 0.0000, 0.0000, 0.0000) 41 O -0.020840 6.366054 25.950882 ( 0.0000, 0.0000, 0.0000) 42 O 4.446244 7.797952 24.687735 ( 0.0000, 0.0000, 0.0000) 43 O 2.013277 7.760852 24.728040 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000050 -0.000108 21.437463 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195772 1.514954 21.451251 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223897 -0.000542 24.975114 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030588 1.611388 24.746913 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001386 3.097285 21.451289 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194682 4.663040 21.411065 ( 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 -0.001419 6.228858 21.451128 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195624 7.810769 21.451522 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.030213 7.713990 24.747735 ( 0.0000, 0.0000, 0.0000) 68 O 3.217969 -0.003659 26.664244 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.250840 6.209704 24.533721 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.251492 3.115900 24.532470 ( 0.0000, 0.0000, 2.8000) 71 O 2.013549 1.564805 24.730887 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.127199 4.663657 24.753626 ( 0.0000, 0.0000, 2.8000) 73 H 1.904124 4.661985 25.942838 ( 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 09:08:27 -2.68 +inf -518.742754 3 1 +4.5805 iter: 2 09:09:31 -3.18 -3.06 -519.657518 3 1 +5.0682 iter: 3 09:10:36 -3.33 -2.09 -518.708662 3 1 +4.7267 iter: 4 09:11:40 -3.99 -3.34 -518.718455 3 1 +4.6807 iter: 5 09:12:44 -4.50 -3.45 -518.716500 3 1 +4.6488 iter: 6 09:13:49 -4.98 -3.49 -518.717965 2 1 +4.6563 iter: 7 09:14:53 -5.17 -3.39 -518.718191 2 1 +4.6265 iter: 8 09:15:57 -5.49 -3.85 -518.719025 2 1 +4.6169 iter: 9 09:17:01 -5.59 -3.86 -518.721127 2 1 +4.6027 iter: 10 09:18:05 -5.80 -3.58 -518.718668 2 1 +4.6196 iter: 11 09:19:10 -5.78 -4.14 -518.718882 3 1 +4.6250 iter: 12 09:20:14 -6.23 -4.25 -518.719154 2 1 +4.6306 iter: 13 09:21:18 -6.48 -4.27 -518.719288 2 1 +4.6253 iter: 14 09:22:22 -6.85 -4.24 -518.719058 2 1 +4.6308 iter: 15 09:23:27 -6.98 -4.43 -518.719060 2 1 +4.6318 iter: 16 09:24:31 -7.06 -4.54 -518.719335 2 1 +4.6305 iter: 17 09:25:35 -7.31 -4.47 -518.719022 2 1 +4.6315 iter: 18 09:26:40 -7.46 -4.77 -518.719054 2 1 +4.6345 Converged after 18 iterations. Dipole moment: (-61.436529, -48.197675, -0.172442) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.625930) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001113) 1 O ( 0.000000, 0.000000, 0.026930) 2 O ( 0.000000, 0.000000, -0.010152) 3 O ( 0.000000, 0.000000, -0.010143) 4 O ( 0.000000, 0.000000, -0.018358) 5 O ( 0.000000, 0.000000, -0.002530) 6 O ( 0.000000, 0.000000, -0.000539) 7 O ( 0.000000, 0.000000, -0.000629) 8 O ( 0.000000, 0.000000, 0.023692) 9 O ( 0.000000, 0.000000, 0.007997) 10 O ( 0.000000, 0.000000, 0.002248) 11 O ( 0.000000, 0.000000, 0.001067) 12 O ( 0.000000, 0.000000, 0.026134) 13 O ( 0.000000, 0.000000, 0.042295) 14 O ( 0.000000, 0.000000, 0.001004) 15 O ( 0.000000, 0.000000, 0.025241) 16 O ( 0.000000, 0.000000, -0.009383) 17 O ( 0.000000, 0.000000, -0.009172) 18 O ( 0.000000, 0.000000, -0.007412) 19 O ( 0.000000, 0.000000, 0.000422) 20 O ( 0.000000, 0.000000, -0.000746) 21 O ( 0.000000, 0.000000, -0.000894) 22 O ( 0.000000, 0.000000, 0.065664) 23 O ( 0.000000, 0.000000, 0.062720) 24 O ( 0.000000, 0.000000, -0.000944) 25 O ( 0.000000, 0.000000, -0.000528) 26 O ( 0.000000, 0.000000, -0.127474) 27 O ( 0.000000, 0.000000, 0.104384) 28 O ( 0.000000, 0.000000, 0.051174) 29 O ( 0.000000, 0.000000, 0.001002) 30 O ( 0.000000, 0.000000, 0.025245) 31 O ( 0.000000, 0.000000, -0.010154) 32 O ( 0.000000, 0.000000, -0.010146) 33 O ( 0.000000, 0.000000, -0.007427) 34 O ( 0.000000, 0.000000, 0.000431) 35 O ( 0.000000, 0.000000, -0.000533) 36 O ( 0.000000, 0.000000, -0.000628) 37 O ( 0.000000, 0.000000, 0.065594) 38 O ( 0.000000, 0.000000, 0.062791) 39 O ( 0.000000, 0.000000, 0.002264) 40 O ( 0.000000, 0.000000, 0.001081) 41 O ( 0.000000, 0.000000, -0.127239) 42 O ( 0.000000, 0.000000, 0.042272) 43 O ( 0.000000, 0.000000, 0.030135) 44 O ( 0.000000, 0.000000, 0.141824) 45 O ( 0.000000, 0.000000, 0.140298) 46 O ( 0.000000, 0.000000, 0.140300) 47 Ru ( 0.000000, 0.000000, -0.150407) 48 Ru ( 0.000000, 0.000000, 0.585785) 49 Ru ( 0.000000, 0.000000, -0.083289) 50 Ru ( 0.000000, 0.000000, 0.020335) 51 Ru ( 0.000000, 0.000000, 0.113281) 52 Ru ( 0.000000, 0.000000, -0.043132) 53 Ru ( 0.000000, 0.000000, -0.056841) 54 Ru ( 0.000000, 0.000000, -0.354610) 55 Ru ( 0.000000, 0.000000, -0.143768) 56 Ru ( 0.000000, 0.000000, 0.567890) 57 Ru ( 0.000000, 0.000000, -0.076035) 58 Ru ( 0.000000, 0.000000, 0.037401) 59 Ru ( 0.000000, 0.000000, 0.058167) 60 Ru ( 0.000000, 0.000000, -0.103932) 61 Ru ( 0.000000, 0.000000, -0.143803) 62 Ru ( 0.000000, 0.000000, 0.585797) 63 Ru ( 0.000000, 0.000000, -0.076096) 64 Ru ( 0.000000, 0.000000, 0.020257) 65 Ru ( 0.000000, 0.000000, 0.058682) 66 Ru ( 0.000000, 0.000000, -0.042339) 67 Ru ( 0.000000, 0.000000, -0.356085) 68 O ( 0.000000, 0.000000, -0.091069) 69 Ni ( 0.000000, 0.000000, 1.138360) 70 Ni ( 0.000000, 0.000000, 1.141824) 71 O ( 0.000000, 0.000000, 0.030493) 72 Ni ( 0.000000, 0.000000, 1.010079) 73 H ( 0.000000, 0.000000, 0.000402) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +401.715380 Potential: -552.615592 External: +0.000000 XC: -390.901272 Entropy (-ST): -1.612648 Local: +23.888754 -------------------------- Free energy: -519.525378 Extrapolated: -518.719054 Dipole-layer corrected work functions: 5.649802, 6.172976 eV Spin contamination: 2.475006 electrons Fermi level: -5.91139 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12774 0.29897 -5.86035 0.12504 0 338 -6.05944 0.27155 -5.84393 0.11249 0 339 -6.00609 0.24017 -5.82636 0.09979 0 340 -5.98035 0.22196 -5.77707 0.06899 1 337 -6.09410 0.28714 -5.91282 0.16786 1 338 -6.06399 0.27381 -5.81858 0.09444 1 339 -6.04985 0.26658 -5.77833 0.06969 1 340 -5.99594 0.23321 -5.74622 0.05363 No gap Forces in eV/Ang: 0 O -0.00224 -0.00006 -0.31023 1 O 0.00060 0.00013 0.43679 2 O -0.47516 -0.00230 -0.67048 3 O 0.47597 -0.00285 -0.67127 4 O -0.00444 0.00012 -0.02661 5 O -0.01446 -0.00072 0.33919 6 O -0.01317 0.01096 -0.06655 7 O 0.01565 0.01340 -0.06984 8 O 0.03468 0.00026 -0.01861 9 O -0.00603 0.00623 -0.00328 10 O 0.01103 -0.00849 -0.00104 11 O -0.00218 -0.01152 0.00489 12 O -0.02806 -0.00509 0.07028 13 O -0.01459 0.03132 0.03031 14 O 0.00058 0.00655 -0.35610 15 O -0.00174 0.01676 0.39817 16 O -0.46689 0.00004 -0.67027 17 O 0.46665 0.00006 -0.67029 18 O -0.00016 -0.01325 -0.02792 19 O -0.01680 -0.02834 0.58315 20 O -0.05391 0.00019 -0.04378 21 O 0.05417 0.00008 -0.04432 22 O -0.00706 0.02367 -0.02325 23 O 0.00134 -0.01187 -0.04505 24 O -0.00851 0.00062 0.00006 25 O 0.03116 -0.00013 -0.00395 26 O 0.01853 0.00339 -0.01675 27 O 0.04363 -0.00396 0.00360 28 O 0.02417 0.00613 0.00008 29 O 0.00059 -0.00663 -0.35631 30 O -0.00168 -0.01657 0.39814 31 O -0.47517 0.00225 -0.67047 32 O 0.47595 0.00279 -0.67127 33 O 0.00072 0.01060 -0.02815 34 O -0.01672 0.02815 0.58460 35 O -0.01308 -0.01122 -0.06678 36 O 0.01551 -0.01351 -0.07010 37 O -0.00685 -0.02574 -0.02348 38 O 0.00124 0.00834 -0.04657 39 O 0.00952 0.00845 -0.00358 40 O 0.00083 0.01190 0.00316 41 O 0.02350 -0.01252 -0.00677 42 O -0.01392 -0.01787 0.01125 43 O 0.01911 -0.01580 0.00983 44 O 0.00069 -0.00003 1.52052 45 O -0.00023 -0.00353 1.51258 46 O -0.00020 0.00360 1.51258 47 Ru -0.00035 -0.00005 1.64609 48 Ru -0.00191 0.01979 -2.46536 49 Ru -0.00568 -0.00065 0.12337 50 Ru 0.00608 0.01794 -0.29630 51 Ru 0.00295 0.00018 0.04837 52 Ru 0.00384 0.01707 0.05970 53 Ru 0.01413 -0.00244 -0.05904 54 Ru -0.00107 -0.04002 -0.01575 55 Ru -0.00013 -0.00099 1.65691 56 Ru 0.00128 0.00011 -2.43132 57 Ru 0.00695 -0.05835 0.28117 58 Ru 0.00013 -0.00037 -0.29429 59 Ru -0.00245 0.03086 0.02572 60 Ru 0.00622 0.00034 0.05761 61 Ru -0.00015 0.00106 1.65699 62 Ru -0.00192 -0.01999 -2.46544 63 Ru 0.00685 0.05806 0.28120 64 Ru 0.00612 -0.01723 -0.29657 65 Ru -0.00318 -0.03249 0.02977 66 Ru 0.00452 -0.01755 0.05879 67 Ru 0.00040 0.04986 -0.02797 68 O -0.02554 0.01841 0.00368 69 Ni 0.01745 0.00808 0.00284 70 Ni 0.01783 -0.00829 0.01032 71 O 0.02602 0.01642 -0.01158 72 Ni -0.04335 -0.00501 -0.04060 73 H -0.00351 -0.00096 0.07664 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196878 -0.000210 20.150143 ( 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 0.034923 -0.000401 23.375522 ( 0.0000, 0.0000, 0.0000) 9 O 3.195299 -0.000847 22.748196 ( 0.0000, 0.0000, 0.0000) 10 O 1.241201 1.542913 21.411745 ( 0.0000, 0.0000, 0.0000) 11 O 5.151392 1.539785 21.417391 ( 0.0000, 0.0000, 0.0000) 12 O 0.042556 0.000038 25.768272 ( 0.0000, 0.0000, 0.0000) 13 O 4.445950 1.526733 24.687031 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197507 3.103094 20.163133 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.009756 3.039580 23.378003 ( 0.0000, 0.0000, 0.0000) 23 O 3.190295 3.104258 22.588115 ( 0.0000, 0.0000, 0.0000) 24 O 1.235760 4.662909 21.418747 ( 0.0000, 0.0000, 0.0000) 25 O 5.155208 4.662874 21.429550 ( 0.0000, 0.0000, 0.0000) 26 O -0.019657 2.963315 25.946234 ( 0.0000, 0.0000, 0.0000) 27 O 4.380531 4.663303 24.820182 ( 0.0000, 0.0000, 0.0000) 28 O 1.886763 4.662556 24.962158 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197430 6.222927 20.163133 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.009512 6.286117 23.378293 ( 0.0000, 0.0000, 0.0000) 38 O 3.190396 6.221585 22.588518 ( 0.0000, 0.0000, 0.0000) 39 O 1.241278 7.782935 21.411862 ( 0.0000, 0.0000, 0.0000) 40 O 5.151210 7.786118 21.417430 ( 0.0000, 0.0000, 0.0000) 41 O -0.018808 6.363234 25.947367 ( 0.0000, 0.0000, 0.0000) 42 O 4.446088 7.796923 24.689592 ( 0.0000, 0.0000, 0.0000) 43 O 2.013434 7.760712 24.727005 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000008 -0.000177 21.437780 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195781 1.514935 21.451945 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223728 -0.000562 24.973505 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030315 1.610834 24.745965 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001586 3.097717 21.450793 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194630 4.662978 21.411401 ( 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 -0.001624 6.228257 21.450680 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195664 7.810622 21.452188 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029983 7.714600 24.746679 ( 0.0000, 0.0000, 0.0000) 68 O 3.216419 -0.002698 26.662992 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.251695 6.209752 24.533158 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.252278 3.115729 24.531883 ( 0.0000, 0.0000, 2.8000) 71 O 2.013668 1.564915 24.728955 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.126886 4.663469 24.747401 ( 0.0000, 0.0000, 2.8000) 73 H 1.902493 4.661784 25.938775 ( 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 09:28:58 -3.38 +inf -518.951720 3 1 +4.2003 iter: 2 09:30:02 -2.22 -2.44 -543.495293 3 1 +2.2345 iter: 3 09:31:06 -2.27 -1.43 -518.550661 3 1 +4.4406 iter: 4 09:32:10 -2.92 -3.09 -518.718969 3 1 +4.5077 iter: 5 09:33:14 -3.44 -2.93 -518.710608 3 1 +4.6308 iter: 6 09:34:18 -3.85 -3.52 -518.716230 3 1 +4.6649 iter: 7 09:35:23 -4.31 -3.37 -518.719282 3 1 +4.6746 iter: 8 09:36:27 -4.61 -3.41 -518.718074 3 1 +4.6393 iter: 9 09:37:31 -5.15 -3.82 -518.717800 2 1 +4.6432 iter: 10 09:38:35 -5.45 -3.59 -518.718259 2 1 +4.6352 iter: 11 09:39:39 -5.69 -3.88 -518.718910 2 1 +4.6171 iter: 12 09:40:43 -6.16 -4.10 -518.718818 2 1 +4.6116 iter: 13 09:41:48 -6.44 -4.09 -518.718669 2 1 +4.6203 iter: 14 09:42:52 -6.55 -4.18 -518.718446 2 1 +4.6167 iter: 15 09:43:57 -6.67 -4.35 -518.718434 2 1 +4.6175 iter: 16 09:45:01 -7.05 -4.63 -518.718621 2 1 +4.6151 iter: 17 09:46:05 -7.30 -4.45 -518.718309 2 1 +4.6179 iter: 18 09:47:09 -7.54 -4.65 -518.718521 2 1 +4.6182 Converged after 18 iterations. Dipole moment: (-61.449375, -48.252947, -0.174206) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.617416) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001069) 1 O ( 0.000000, 0.000000, 0.026814) 2 O ( 0.000000, 0.000000, -0.010030) 3 O ( 0.000000, 0.000000, -0.010019) 4 O ( 0.000000, 0.000000, -0.018326) 5 O ( 0.000000, 0.000000, -0.002435) 6 O ( 0.000000, 0.000000, -0.000523) 7 O ( 0.000000, 0.000000, -0.000612) 8 O ( 0.000000, 0.000000, 0.022935) 9 O ( 0.000000, 0.000000, 0.007729) 10 O ( 0.000000, 0.000000, 0.002262) 11 O ( 0.000000, 0.000000, 0.001056) 12 O ( 0.000000, 0.000000, 0.026732) 13 O ( 0.000000, 0.000000, 0.042127) 14 O ( 0.000000, 0.000000, 0.000942) 15 O ( 0.000000, 0.000000, 0.025125) 16 O ( 0.000000, 0.000000, -0.009262) 17 O ( 0.000000, 0.000000, -0.009050) 18 O ( 0.000000, 0.000000, -0.007394) 19 O ( 0.000000, 0.000000, 0.000356) 20 O ( 0.000000, 0.000000, -0.000728) 21 O ( 0.000000, 0.000000, -0.000876) 22 O ( 0.000000, 0.000000, 0.065429) 23 O ( 0.000000, 0.000000, 0.062509) 24 O ( 0.000000, 0.000000, -0.000908) 25 O ( 0.000000, 0.000000, -0.000471) 26 O ( 0.000000, 0.000000, -0.125620) 27 O ( 0.000000, 0.000000, 0.104264) 28 O ( 0.000000, 0.000000, 0.051069) 29 O ( 0.000000, 0.000000, 0.000940) 30 O ( 0.000000, 0.000000, 0.025129) 31 O ( 0.000000, 0.000000, -0.010032) 32 O ( 0.000000, 0.000000, -0.010023) 33 O ( 0.000000, 0.000000, -0.007414) 34 O ( 0.000000, 0.000000, 0.000365) 35 O ( 0.000000, 0.000000, -0.000518) 36 O ( 0.000000, 0.000000, -0.000612) 37 O ( 0.000000, 0.000000, 0.065382) 38 O ( 0.000000, 0.000000, 0.062553) 39 O ( 0.000000, 0.000000, 0.002279) 40 O ( 0.000000, 0.000000, 0.001070) 41 O ( 0.000000, 0.000000, -0.125501) 42 O ( 0.000000, 0.000000, 0.042089) 43 O ( 0.000000, 0.000000, 0.030007) 44 O ( 0.000000, 0.000000, 0.140515) 45 O ( 0.000000, 0.000000, 0.138985) 46 O ( 0.000000, 0.000000, 0.138989) 47 Ru ( 0.000000, 0.000000, -0.149047) 48 Ru ( 0.000000, 0.000000, 0.581072) 49 Ru ( 0.000000, 0.000000, -0.082886) 50 Ru ( 0.000000, 0.000000, 0.020448) 51 Ru ( 0.000000, 0.000000, 0.109985) 52 Ru ( 0.000000, 0.000000, -0.042683) 53 Ru ( 0.000000, 0.000000, -0.055510) 54 Ru ( 0.000000, 0.000000, -0.348309) 55 Ru ( 0.000000, 0.000000, -0.142383) 56 Ru ( 0.000000, 0.000000, 0.563112) 57 Ru ( 0.000000, 0.000000, -0.075296) 58 Ru ( 0.000000, 0.000000, 0.036999) 59 Ru ( 0.000000, 0.000000, 0.057978) 60 Ru ( 0.000000, 0.000000, -0.105354) 61 Ru ( 0.000000, 0.000000, -0.142428) 62 Ru ( 0.000000, 0.000000, 0.581088) 63 Ru ( 0.000000, 0.000000, -0.075364) 64 Ru ( 0.000000, 0.000000, 0.020360) 65 Ru ( 0.000000, 0.000000, 0.058643) 66 Ru ( 0.000000, 0.000000, -0.041941) 67 Ru ( 0.000000, 0.000000, -0.349889) 68 O ( 0.000000, 0.000000, -0.089379) 69 Ni ( 0.000000, 0.000000, 1.136316) 70 Ni ( 0.000000, 0.000000, 1.139918) 71 O ( 0.000000, 0.000000, 0.030360) 72 Ni ( 0.000000, 0.000000, 1.007499) 73 H ( 0.000000, 0.000000, 0.000390) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +401.743802 Potential: -552.637570 External: +0.000000 XC: -390.909338 Entropy (-ST): -1.615341 Local: +23.892256 -------------------------- Free energy: -519.526192 Extrapolated: -518.718521 Dipole-layer corrected work functions: 5.649070, 6.177594 eV Spin contamination: 2.452374 electrons Fermi level: -5.91333 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12900 0.29876 -5.86222 0.12498 0 338 -6.05995 0.27082 -5.84469 0.11161 0 339 -6.00624 0.23896 -5.82886 0.10018 0 340 -5.98161 0.22145 -5.78036 0.06974 1 337 -6.09413 0.28637 -5.91486 0.16794 1 338 -6.06601 0.27384 -5.82091 0.09470 1 339 -6.05140 0.26637 -5.78167 0.07046 1 340 -5.99692 0.23253 -5.74944 0.05421 No gap Forces in eV/Ang: 0 O -0.00238 -0.00010 -0.30980 1 O 0.00067 0.00018 0.43457 2 O -0.47571 -0.00217 -0.67000 3 O 0.47653 -0.00271 -0.67080 4 O -0.00298 -0.00001 -0.00916 5 O -0.01378 -0.00064 0.33953 6 O -0.01263 0.01093 -0.06738 7 O 0.01493 0.01327 -0.07094 8 O 0.03827 0.00100 -0.00623 9 O -0.00304 0.00427 0.00597 10 O 0.00568 -0.00417 0.00176 11 O -0.00018 -0.00726 0.00895 12 O -0.02122 -0.00310 0.04739 13 O -0.00419 0.01428 0.01176 14 O 0.00056 0.00580 -0.35541 15 O -0.00168 0.01682 0.39645 16 O -0.46741 0.00001 -0.66979 17 O 0.46714 0.00002 -0.66979 18 O 0.00078 -0.00722 -0.01300 19 O -0.01623 -0.03047 0.57583 20 O -0.05429 0.00003 -0.04323 21 O 0.05434 -0.00005 -0.04397 22 O -0.00080 0.00473 -0.01815 23 O 0.00344 -0.00617 -0.02288 24 O -0.00242 0.00035 0.00286 25 O 0.01502 -0.00012 0.00324 26 O 0.00569 -0.00215 -0.01371 27 O 0.03482 -0.00266 0.00650 28 O 0.02228 0.00558 0.00605 29 O 0.00056 -0.00594 -0.35553 30 O -0.00163 -0.01668 0.39643 31 O -0.47571 0.00216 -0.67000 32 O 0.47650 0.00268 -0.67080 33 O 0.00154 0.00536 -0.01307 34 O -0.01620 0.02955 0.57717 35 O -0.01257 -0.01127 -0.06757 36 O 0.01485 -0.01348 -0.07113 37 O -0.00060 -0.00697 -0.01742 38 O 0.00326 0.00418 -0.02450 39 O 0.00458 0.00391 0.00033 40 O 0.00182 0.00722 0.00800 41 O 0.00945 -0.00315 -0.01001 42 O -0.00356 -0.00521 -0.00562 43 O 0.01247 -0.01479 0.00999 44 O 0.00071 0.00002 1.52618 45 O -0.00024 -0.00356 1.51828 46 O -0.00021 0.00363 1.51829 47 Ru -0.00037 0.00002 1.64949 48 Ru -0.00195 0.02020 -2.46464 49 Ru -0.00587 -0.00068 0.12382 50 Ru 0.00624 0.01827 -0.29621 51 Ru 0.00579 0.00077 0.03069 52 Ru 0.00294 0.00428 0.03081 53 Ru 0.01400 -0.00062 -0.03198 54 Ru 0.00220 -0.02374 -0.00658 55 Ru -0.00011 -0.00096 1.66030 56 Ru 0.00132 0.00001 -2.43092 57 Ru 0.00691 -0.05893 0.28015 58 Ru 0.00002 -0.00031 -0.29754 59 Ru 0.00157 0.00718 0.01702 60 Ru 0.00454 -0.00038 0.02616 61 Ru -0.00012 0.00096 1.66034 62 Ru -0.00196 -0.02029 -2.46471 63 Ru 0.00681 0.05840 0.27997 64 Ru 0.00626 -0.01749 -0.29645 65 Ru 0.00104 -0.00873 0.01952 66 Ru 0.00342 -0.00385 0.03082 67 Ru 0.00295 0.02721 -0.01383 68 O -0.02009 0.01555 0.00131 69 Ni 0.01073 0.00297 0.00722 70 Ni 0.01028 -0.00333 0.01313 71 O 0.01586 0.01423 -0.00398 72 Ni -0.02483 -0.00330 -0.01845 73 H -0.00719 -0.00106 0.03965 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru H O O O Ni Ni O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196759 -0.000243 20.149974 ( 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 0.035122 -0.000460 23.375688 ( 0.0000, 0.0000, 0.0000) 9 O 3.195483 -0.000746 22.748895 ( 0.0000, 0.0000, 0.0000) 10 O 1.241297 1.542634 21.412168 ( 0.0000, 0.0000, 0.0000) 11 O 5.151354 1.539435 21.417732 ( 0.0000, 0.0000, 0.0000) 12 O 0.041508 -0.000077 25.769811 ( 0.0000, 0.0000, 0.0000) 13 O 4.446246 1.527642 24.688408 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197437 3.102616 20.162950 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.009113 3.040190 23.376655 ( 0.0000, 0.0000, 0.0000) 23 O 3.190481 3.103984 22.587426 ( 0.0000, 0.0000, 0.0000) 24 O 1.235689 4.662876 21.418365 ( 0.0000, 0.0000, 0.0000) 25 O 5.155404 4.662801 21.428997 ( 0.0000, 0.0000, 0.0000) 26 O -0.018415 2.964688 25.943563 ( 0.0000, 0.0000, 0.0000) 27 O 4.381664 4.663141 24.820037 ( 0.0000, 0.0000, 0.0000) 28 O 1.888046 4.662628 24.959850 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197386 6.223258 20.162936 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.008878 6.285441 23.376956 ( 0.0000, 0.0000, 0.0000) 38 O 3.190644 6.221747 22.587841 ( 0.0000, 0.0000, 0.0000) 39 O 1.241352 7.783095 21.412166 ( 0.0000, 0.0000, 0.0000) 40 O 5.151226 7.786374 21.417672 ( 0.0000, 0.0000, 0.0000) 41 O -0.017491 6.361503 25.944618 ( 0.0000, 0.0000, 0.0000) 42 O 4.446271 7.796415 24.690577 ( 0.0000, 0.0000, 0.0000) 43 O 2.013586 7.760506 24.726926 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000089 -0.000212 21.438503 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195830 1.514899 21.452581 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223837 -0.000574 24.971749 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030182 1.610041 24.745368 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001642 3.097911 21.450649 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194686 4.662932 21.411844 ( 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 -0.001688 6.227913 21.450599 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195752 7.810574 21.452817 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029888 7.715426 24.745960 ( 0.0000, 0.0000, 0.0000) 68 O 3.215201 -0.001650 26.661587 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.252494 6.209792 24.532729 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.253050 3.115497 24.531560 ( 0.0000, 0.0000, 2.8000) 71 O 2.013784 1.565066 24.728059 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.126718 4.663269 24.742965 ( 0.0000, 0.0000, 2.8000) 73 H 1.901386 4.661659 25.937066 ( 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 09:49:28 -3.67 +inf -518.755396 3 1 +4.4812 iter: 2 09:50:32 -3.05 -2.88 -521.808285 3 1 +4.9477 iter: 3 09:51:36 -3.04 -1.83 -518.688847 3 1 +4.7773 iter: 4 09:52:40 -3.58 -3.34 -518.721273 3 1 +4.6442 iter: 5 09:53:44 -4.00 -3.35 -518.722757 3 1 +4.5864 iter: 6 09:54:49 -4.51 -3.37 -518.718388 2 1 +4.6102 iter: 7 09:55:53 -5.11 -4.04 -518.719467 2 1 +4.6069 iter: 8 09:56:57 -5.49 -4.02 -518.718513 2 1 +4.6044 iter: 9 09:58:01 -5.89 -4.17 -518.718233 2 1 +4.6065 iter: 10 09:59:05 -6.35 -4.12 -518.718777 2 1 +4.6022 iter: 11 10:00:09 -6.59 -4.30 -518.718686 2 1 +4.6016 iter: 12 10:01:13 -6.64 -4.41 -518.718873 2 1 +4.5964 iter: 13 10:02:18 -6.77 -4.32 -518.718598 2 1 +4.6021 iter: 14 10:03:22 -6.95 -4.36 -518.718903 2 1 +4.5958 iter: 15 10:04:26 -7.08 -4.43 -518.718417 2 1 +4.5979 iter: 16 10:05:30 -7.37 -4.49 -518.718811 2 1 +4.5970 iter: 17 10:06:34 -7.74 -4.82 -518.718733 2 1 +4.5960 Converged after 17 iterations. Dipole moment: (-61.488650, -48.327474, -0.175162) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.599674) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001089) 1 O ( 0.000000, 0.000000, 0.026929) 2 O ( 0.000000, 0.000000, -0.010111) 3 O ( 0.000000, 0.000000, -0.010102) 4 O ( 0.000000, 0.000000, -0.018540) 5 O ( 0.000000, 0.000000, -0.002448) 6 O ( 0.000000, 0.000000, -0.000513) 7 O ( 0.000000, 0.000000, -0.000597) 8 O ( 0.000000, 0.000000, 0.022885) 9 O ( 0.000000, 0.000000, 0.007848) 10 O ( 0.000000, 0.000000, 0.002278) 11 O ( 0.000000, 0.000000, 0.001016) 12 O ( 0.000000, 0.000000, 0.026530) 13 O ( 0.000000, 0.000000, 0.042208) 14 O ( 0.000000, 0.000000, 0.000925) 15 O ( 0.000000, 0.000000, 0.025243) 16 O ( 0.000000, 0.000000, -0.009339) 17 O ( 0.000000, 0.000000, -0.009127) 18 O ( 0.000000, 0.000000, -0.007456) 19 O ( 0.000000, 0.000000, 0.000301) 20 O ( 0.000000, 0.000000, -0.000722) 21 O ( 0.000000, 0.000000, -0.000872) 22 O ( 0.000000, 0.000000, 0.065434) 23 O ( 0.000000, 0.000000, 0.062440) 24 O ( 0.000000, 0.000000, -0.000958) 25 O ( 0.000000, 0.000000, -0.000520) 26 O ( 0.000000, 0.000000, -0.127590) 27 O ( 0.000000, 0.000000, 0.103714) 28 O ( 0.000000, 0.000000, 0.050785) 29 O ( 0.000000, 0.000000, 0.000923) 30 O ( 0.000000, 0.000000, 0.025247) 31 O ( 0.000000, 0.000000, -0.010114) 32 O ( 0.000000, 0.000000, -0.010106) 33 O ( 0.000000, 0.000000, -0.007479) 34 O ( 0.000000, 0.000000, 0.000310) 35 O ( 0.000000, 0.000000, -0.000510) 36 O ( 0.000000, 0.000000, -0.000598) 37 O ( 0.000000, 0.000000, 0.065395) 38 O ( 0.000000, 0.000000, 0.062485) 39 O ( 0.000000, 0.000000, 0.002292) 40 O ( 0.000000, 0.000000, 0.001031) 41 O ( 0.000000, 0.000000, -0.127692) 42 O ( 0.000000, 0.000000, 0.042160) 43 O ( 0.000000, 0.000000, 0.030067) 44 O ( 0.000000, 0.000000, 0.141189) 45 O ( 0.000000, 0.000000, 0.139607) 46 O ( 0.000000, 0.000000, 0.139613) 47 Ru ( 0.000000, 0.000000, -0.149798) 48 Ru ( 0.000000, 0.000000, 0.583042) 49 Ru ( 0.000000, 0.000000, -0.083106) 50 Ru ( 0.000000, 0.000000, 0.020542) 51 Ru ( 0.000000, 0.000000, 0.109570) 52 Ru ( 0.000000, 0.000000, -0.042514) 53 Ru ( 0.000000, 0.000000, -0.056185) 54 Ru ( 0.000000, 0.000000, -0.350722) 55 Ru ( 0.000000, 0.000000, -0.143031) 56 Ru ( 0.000000, 0.000000, 0.564837) 57 Ru ( 0.000000, 0.000000, -0.075265) 58 Ru ( 0.000000, 0.000000, 0.036955) 59 Ru ( 0.000000, 0.000000, 0.057159) 60 Ru ( 0.000000, 0.000000, -0.106085) 61 Ru ( 0.000000, 0.000000, -0.143086) 62 Ru ( 0.000000, 0.000000, 0.583073) 63 Ru ( 0.000000, 0.000000, -0.075330) 64 Ru ( 0.000000, 0.000000, 0.020446) 65 Ru ( 0.000000, 0.000000, 0.057802) 66 Ru ( 0.000000, 0.000000, -0.041794) 67 Ru ( 0.000000, 0.000000, -0.352446) 68 O ( 0.000000, 0.000000, -0.090439) 69 Ni ( 0.000000, 0.000000, 1.135992) 70 Ni ( 0.000000, 0.000000, 1.139023) 71 O ( 0.000000, 0.000000, 0.030361) 72 Ni ( 0.000000, 0.000000, 1.004448) 73 H ( 0.000000, 0.000000, 0.000397) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +401.907786 Potential: -552.771597 External: +0.000000 XC: -390.938440 Entropy (-ST): -1.615780 Local: +23.891408 -------------------------- Free energy: -519.526623 Extrapolated: -518.718733 Dipole-layer corrected work functions: 5.649047, 6.180475 eV Spin contamination: 2.469112 electrons Fermi level: -5.91476 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13005 0.29865 -5.86393 0.12520 0 338 -6.06003 0.27014 -5.84669 0.11203 0 339 -6.00599 0.23782 -5.83082 0.10055 0 340 -5.98264 0.22115 -5.78130 0.06947 1 337 -6.09412 0.28579 -5.91645 0.16807 1 338 -6.06770 0.27397 -5.82249 0.09480 1 339 -6.05287 0.26639 -5.78259 0.07018 1 340 -5.99734 0.23182 -5.75307 0.05521 No gap Forces in eV/Ang: 0 O -0.00241 -0.00017 -0.30995 1 O 0.00077 0.00017 0.43584 2 O -0.47569 -0.00214 -0.66971 3 O 0.47651 -0.00266 -0.67051 4 O -0.00135 0.00003 -0.00031 5 O -0.01393 -0.00056 0.34427 6 O -0.01209 0.01069 -0.06821 7 O 0.01424 0.01305 -0.07203 8 O 0.03493 0.00088 0.00359 9 O -0.00093 0.00310 0.01293 10 O 0.00477 -0.00014 0.00141 11 O 0.00142 -0.00406 0.00876 12 O -0.01219 -0.00138 0.03119 13 O -0.00339 0.00959 -0.00268 14 O 0.00057 0.00532 -0.35565 15 O -0.00165 0.01701 0.39793 16 O -0.46731 0.00002 -0.66955 17 O 0.46701 0.00003 -0.66952 18 O 0.00166 -0.00142 -0.00463 19 O -0.01592 -0.03253 0.57481 20 O -0.05443 -0.00005 -0.04292 21 O 0.05436 -0.00011 -0.04376 22 O 0.00227 0.00307 -0.00329 23 O 0.00242 -0.00046 -0.00069 24 O 0.00211 -0.00010 0.00324 25 O 0.00398 -0.00034 0.00473 26 O -0.00211 -0.00907 -0.00778 27 O 0.01572 -0.00244 -0.00278 28 O 0.02474 0.00292 0.03176 29 O 0.00058 -0.00546 -0.35573 30 O -0.00161 -0.01684 0.39796 31 O -0.47570 0.00211 -0.66971 32 O 0.47650 0.00262 -0.67051 33 O 0.00232 0.00037 -0.00436 34 O -0.01598 0.03109 0.57591 35 O -0.01205 -0.01108 -0.06839 36 O 0.01419 -0.01336 -0.07221 37 O 0.00257 -0.00465 -0.00300 38 O 0.00168 -0.00025 -0.00303 39 O 0.00372 0.00040 0.00138 40 O 0.00297 0.00397 0.00865 41 O -0.00137 0.00761 -0.00795 42 O -0.00310 -0.00474 -0.01510 43 O 0.01197 -0.01408 0.00528 44 O 0.00071 0.00001 1.52330 45 O -0.00023 -0.00370 1.51549 46 O -0.00021 0.00380 1.51550 47 Ru -0.00039 -0.00003 1.64883 48 Ru -0.00199 0.02023 -2.46461 49 Ru -0.00619 -0.00079 0.12550 50 Ru 0.00642 0.01772 -0.29549 51 Ru 0.00570 0.00026 0.00828 52 Ru 0.00175 -0.00261 0.00910 53 Ru 0.00510 0.00067 -0.00528 54 Ru 0.00681 -0.00196 0.00186 55 Ru -0.00010 -0.00097 1.65951 56 Ru 0.00137 0.00004 -2.43098 57 Ru 0.00676 -0.05990 0.28077 58 Ru -0.00015 -0.00009 -0.29904 59 Ru 0.00246 -0.00160 0.00528 60 Ru 0.00383 -0.00058 -0.00075 61 Ru -0.00011 0.00100 1.65956 62 Ru -0.00200 -0.02035 -2.46471 63 Ru 0.00666 0.05928 0.28054 64 Ru 0.00645 -0.01708 -0.29561 65 Ru 0.00222 0.00137 0.00684 66 Ru 0.00190 0.00324 0.00843 67 Ru 0.00710 0.00089 -0.00094 68 O -0.01473 0.01003 -0.00089 69 Ni 0.00816 -0.00095 0.00974 70 Ni 0.00697 0.00278 0.01374 71 O 0.01162 0.01304 -0.00259 72 Ni -0.00896 -0.00162 -0.00899 73 H -0.00523 -0.00060 0.01567 Writing to Ni-BCD24-OH8-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.459 3.458 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 299.200 299.200 0.9% | Hamiltonian: 12.674 0.008 0.0% | Atomic: 0.010 0.010 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.012 0.012 0.0% | Communicate: 5.963 5.963 0.0% | Hartree integrate/restrict: 0.140 0.140 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.148 1.119 0.0% | Communicate bwd 0: 0.376 0.376 0.0% | Communicate bwd 1: 0.400 0.400 0.0% | Communicate fwd 0: 0.354 0.354 0.0% | Communicate fwd 1: 0.448 0.448 0.0% | fft: 0.208 0.208 0.0% | fft2: 0.243 0.243 0.0% | XC 3D grid: 3.382 3.382 0.0% | vbar: 0.011 0.011 0.0% | LCAO initialization: 51.401 5.041 0.0% | LCAO eigensolver: 22.462 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.834 6.834 0.0% | Orbital Layouts: 15.537 15.537 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.069 0.069 0.0% | LCAO to grid: 20.358 20.358 0.1% | Set positions (LCAO WFS): 3.540 2.826 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: 0.362 0.362 0.0% | mktci: 0.346 0.346 0.0% | Redistribute: 0.027 0.027 0.0% | SCF-cycle: 31124.727 1.274 0.0% | Davidson: 30613.800 5422.845 16.7% |------| Apply hamiltonian: 771.081 771.081 2.4% || Subspace diag: 4448.965 0.302 0.0% | calc_h_matrix: 1738.697 1165.810 3.6% || Apply hamiltonian: 572.887 572.887 1.8% || diagonalize: 327.438 327.438 1.0% | rotate_psi: 2382.528 2382.528 7.3% |--| calc. matrices: 12507.421 9072.402 28.0% |----------| Apply hamiltonian: 3435.020 3435.020 10.6% |---| diagonalize: 2906.872 2906.872 9.0% |---| rotate_psi: 4556.616 4556.616 14.0% |-----| Density: 69.162 0.017 0.0% | Atomic density matrices: 13.394 13.394 0.0% | Mix: 3.625 3.625 0.0% | Multipole moments: 0.375 0.375 0.0% | Pseudo density: 51.750 51.737 0.2% | Symmetrize density: 0.013 0.013 0.0% | Hamiltonian: 320.428 0.201 0.0% | Atomic: 0.281 0.277 0.0% | XC Correction: 0.004 0.004 0.0% | Calculate atomic Hamiltonians: 0.291 0.291 0.0% | Communicate: 146.311 146.311 0.5% | Hartree integrate/restrict: 3.554 3.554 0.0% | Poisson: 81.465 29.114 0.1% | Communicate bwd 0: 9.768 9.768 0.0% | Communicate bwd 1: 10.718 10.718 0.0% | Communicate fwd 0: 9.177 9.177 0.0% | Communicate fwd 1: 11.572 11.572 0.0% | fft: 5.088 5.088 0.0% | fft2: 6.029 6.029 0.0% | XC 3D grid: 88.041 88.041 0.3% | vbar: 0.284 0.284 0.0% | Orthonormalize: 120.064 0.021 0.0% | calc_s_matrix: 20.978 20.978 0.1% | inverse-cholesky: 53.680 53.680 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 45.381 45.381 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 948.066 948.066 2.9% || ------------------------------------------------------------------- Total: 32439.556 100.0% Memory usage: 503.75 MiB Date: Sat Jun 11 10:06:52 2022