___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node488.cluster Date: Fri Jun 10 23:01:39 2022 Arch: x86_64 Pid: 34736 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: -2896476.037185 Spin-polarized calculation. Magnetic moment: 5.600000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.84 MiB Calculator: 233.34 MiB Density: 6.65 MiB Arrays: 2.10 MiB Localized functions: 3.97 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 224.87 MiB Arrays psit_nG: 147.30 MiB Eigensolver: 76.49 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1347 Number of bands in calculation: 419 Bands to converge: occupied states only Number of valence electrons: 685 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 419 bands from LCAO basis set O H Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197159 0.001915 20.164244 ( 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 0.002293 0.031856 23.383198 ( 0.0000, 0.0000, 0.0000) 9 O 3.194079 0.002282 22.764157 ( 0.0000, 0.0000, 0.0000) 10 O 1.244376 1.553592 21.416600 ( 0.0000, 0.0000, 0.0000) 11 O 5.145316 1.554672 21.418088 ( 0.0000, 0.0000, 0.0000) 12 O 0.005219 0.008839 25.730048 ( 0.0000, 0.0000, 0.0000) 13 O 4.419861 1.590737 24.681074 ( 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 3.196207 3.113101 20.170777 ( 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 -0.000481 3.110894 23.344663 ( 0.0000, 0.0000, 0.0000) 23 O 3.188701 3.118986 22.707789 ( 0.0000, 0.0000, 0.0000) 24 O 1.242858 4.673069 21.416320 ( 0.0000, 0.0000, 0.0000) 25 O 5.147434 4.672967 21.416889 ( 0.0000, 0.0000, 0.0000) 26 O 0.003338 3.045302 25.839148 ( 0.0000, 0.0000, 0.0000) 27 O 4.397338 4.671868 24.657174 ( 0.0000, 0.0000, 0.0000) 28 O 1.989631 4.695798 24.697286 ( 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 3.196575 6.226646 20.171394 ( 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 -0.003214 6.286509 23.378820 ( 0.0000, 0.0000, 0.0000) 38 O 3.193797 6.227242 22.561523 ( 0.0000, 0.0000, 0.0000) 39 O 1.233307 7.787374 21.416346 ( 0.0000, 0.0000, 0.0000) 40 O 5.156200 7.788104 21.419437 ( 0.0000, 0.0000, 0.0000) 41 O -0.081911 6.146841 25.970332 ( 0.0000, 0.0000, 0.0000) 42 O 4.417259 7.747092 24.712306 ( 0.0000, 0.0000, 0.0000) 43 O 1.980925 7.726420 24.737679 ( 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 -0.002873 0.007746 21.411397 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193464 1.556173 21.477291 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200929 -0.037544 24.905371 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003455 1.617027 24.690309 ( 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 -0.002412 3.123705 21.429983 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194979 4.642964 21.446261 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198402 3.187822 24.958672 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002764 6.220435 21.447896 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194992 7.813774 21.455143 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003901 7.769734 24.653149 ( 0.0000, 0.0000, 0.0000) 69 O 3.185346 3.082264 26.638725 ( 0.0000, 0.0000, 0.0000) 70 O 3.177713 0.077949 26.598183 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.203935 6.197303 24.526196 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.000286 4.611692 24.640485 ( 0.0000, 0.0000, 2.8000) 73 O 1.981150 1.592099 24.666275 ( 0.0000, 0.0000, 0.0000) 74 H 0.697925 6.103119 26.554927 ( 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 23:03:44 +0.44 +inf -657.710315 3 1 +0.0778 iter: 2 23:04:43 +0.31 -1.09 -1113.599633 4 1 +0.1080 iter: 3 23:05:43 -0.11 -0.84 -634.140318 34 1 +1.0727 iter: 4 23:06:43 -0.45 -1.12 -562.280964 38 1 +4.6817 iter: 5 23:07:42 -0.70 -1.26 -568.475480 36 1 +5.8525 iter: 6 23:08:41 -0.83 -1.29 -597.621978 34 1 +0.0544 iter: 7 23:09:40 -1.25 -1.22 -548.654488 37 1 +0.3303 iter: 8 23:10:39 -1.38 -1.38 -533.592557 37 1 +1.8634 iter: 9 23:11:38 -1.47 -1.48 -538.832707 4 1 +1.7503 iter: 10 23:12:37 -1.69 -1.42 -536.256906 4 1 +2.6361 iter: 11 23:13:36 -1.47 -1.47 -549.924220 4 1 +0.1818 iter: 12 23:14:35 -1.86 -1.39 -530.059035 3 1 +1.9441 iter: 13 23:15:35 -2.32 -1.58 -529.183587 3 1 +2.5331 iter: 14 23:16:34 -2.35 -1.59 -528.842155 4 1 +1.8972 iter: 15 23:17:33 -2.47 -1.61 -530.198586 4 1 +1.8553 iter: 16 23:18:32 -2.08 -1.62 -532.926551 37 1 +1.2216 iter: 17 23:19:32 -1.86 -1.58 -554.343155 4 1 +0.7899 iter: 18 23:20:32 -2.00 -1.40 -529.219084 3 1 +2.1229 iter: 19 23:21:30 -1.83 -1.83 -532.034128 28 1 +1.6223 iter: 20 23:22:30 -2.03 -1.70 -528.667772 37 1 +1.5151 iter: 21 23:23:28 -2.41 -2.05 -527.977955 4 1 +2.0194 iter: 22 23:24:28 -2.75 -2.03 -527.734715 4 1 +1.6244 iter: 23 23:25:27 -2.69 -2.17 -527.938037 3 1 +2.1285 iter: 24 23:26:26 -3.00 -2.15 -527.484520 2 1 +1.8478 iter: 25 23:27:25 -3.24 -2.33 -527.731686 3 1 +1.4151 iter: 26 23:28:24 -3.41 -2.33 -527.407126 3 1 +1.7691 iter: 27 23:29:23 -3.70 -2.58 -527.530275 3 1 +1.5271 iter: 28 23:30:23 -3.97 -2.49 -527.489286 3 1 +1.5202 iter: 29 23:31:23 -3.92 -2.57 -527.495623 3 1 +1.4920 iter: 30 23:32:22 -3.63 -2.55 -527.400979 2 1 +1.8095 iter: 31 23:33:22 -3.93 -2.70 -527.405268 3 1 +1.6766 iter: 32 23:34:21 -4.03 -2.92 -527.412797 3 1 +1.6253 iter: 33 23:35:20 -4.10 -2.95 -527.381804 3 1 +1.7256 iter: 34 23:36:19 -4.63 -3.19 -527.382739 3 1 +1.7618 iter: 35 23:37:18 -5.00 -3.22 -527.388488 2 1 +1.7323 iter: 36 23:38:17 -5.10 -3.28 -527.385226 2 1 +1.7583 iter: 37 23:39:16 -4.96 -3.34 -527.385334 2 1 +1.8147 iter: 38 23:40:15 -5.22 -3.18 -527.389342 3 1 +1.7883 iter: 39 23:41:14 -5.67 -3.44 -527.389718 2 1 +1.7916 iter: 40 23:42:12 -5.54 -3.46 -527.388663 2 1 +1.8297 iter: 41 23:43:11 -5.59 -3.34 -527.389108 2 1 +1.8459 iter: 42 23:44:11 -5.79 -3.42 -527.391108 2 1 +1.8569 iter: 43 23:45:10 -5.96 -3.44 -527.393374 2 1 +1.8525 iter: 44 23:46:09 -6.00 -3.57 -527.391732 2 1 +1.8828 iter: 45 23:47:07 -5.54 -3.47 -527.395274 2 1 +1.9214 iter: 46 23:48:06 -5.37 -3.71 -527.399880 2 1 +1.9431 iter: 47 23:49:06 -5.59 -3.68 -527.395569 2 1 +1.9942 iter: 48 23:50:05 -5.67 -3.71 -527.399336 2 1 +2.0231 iter: 49 23:51:04 -5.75 -3.88 -527.400503 2 1 +2.0548 iter: 50 23:52:04 -5.79 -3.93 -527.402474 2 1 +2.0924 iter: 51 23:53:03 -5.79 -3.99 -527.401874 2 1 +2.1464 iter: 52 23:54:03 -5.88 -3.85 -527.404243 2 1 +2.1690 iter: 53 23:55:02 -6.02 -4.07 -527.405130 2 1 +2.1921 iter: 54 23:56:02 -6.09 -4.09 -527.406100 2 1 +2.2284 iter: 55 23:57:01 -5.78 -4.12 -527.409143 2 1 +2.2971 iter: 56 23:58:00 -5.57 -4.13 -527.413011 2 1 +2.3562 iter: 57 23:59:00 -5.54 -4.34 -527.414156 2 1 +2.4127 iter: 58 23:59:59 -5.74 -4.32 -527.414855 2 1 +2.4387 iter: 59 00:00:57 -5.88 -4.29 -527.416191 2 1 +2.4636 iter: 60 00:01:56 -5.96 -4.35 -527.418440 2 1 +2.5085 iter: 61 00:02:55 -5.88 -4.28 -527.420155 2 1 +2.5472 iter: 62 00:03:54 -6.02 -4.25 -527.421418 2 1 +2.5662 iter: 63 00:04:53 -5.38 -4.23 -527.411583 2 1 +2.4506 iter: 64 00:05:53 -5.11 -4.16 -527.423218 2 1 +2.5800 iter: 65 00:06:52 -5.14 -4.33 -527.430637 2 1 +2.6929 iter: 66 00:07:52 -4.85 -4.06 -527.441385 2 1 +2.8841 iter: 67 00:08:51 -4.85 -4.02 -527.435348 2 1 +2.8475 iter: 68 00:09:50 -5.11 -3.92 -527.425582 2 1 +2.7558 iter: 69 00:10:49 -5.52 -3.80 -527.433396 2 1 +2.7954 iter: 70 00:11:48 -4.91 -4.04 -527.445355 2 1 +2.9846 iter: 71 00:12:47 -4.96 -3.83 -527.449563 2 1 +3.0592 iter: 72 00:13:46 -5.06 -3.75 -527.441636 2 1 +2.9789 iter: 73 00:14:46 -5.62 -3.81 -527.440366 2 1 +2.9426 iter: 74 00:15:45 -5.90 -3.86 -527.444282 2 1 +2.9814 iter: 75 00:16:45 -5.91 -3.87 -527.447744 2 1 +3.0265 iter: 76 00:17:44 -6.06 -3.85 -527.448964 2 1 +2.9955 iter: 77 00:18:43 -5.62 -3.74 -527.450000 2 1 +3.0706 iter: 78 00:19:42 -5.67 -3.78 -527.452046 2 1 +3.1082 iter: 79 00:20:42 -4.25 -3.82 -527.402755 2 1 +2.7086 iter: 80 00:21:41 -3.90 -3.51 -527.448577 3 1 +3.1232 iter: 81 00:22:40 -4.29 -3.68 -527.464958 2 1 +3.3115 iter: 82 00:23:39 -4.31 -3.94 -527.474034 2 1 +3.5103 iter: 83 00:24:38 -4.57 -3.80 -527.479292 2 1 +3.5729 iter: 84 00:25:37 -4.85 -3.64 -527.482046 2 1 +3.5785 iter: 85 00:26:36 -4.43 -3.61 -527.461705 2 1 +3.3500 iter: 86 00:27:35 -4.82 -3.70 -527.464445 2 1 +3.3081 iter: 87 00:28:35 -4.99 -3.75 -527.463007 2 1 +3.2595 iter: 88 00:29:34 -4.96 -3.72 -527.472208 2 1 +3.3350 iter: 89 00:30:33 -5.51 -3.74 -527.470870 2 1 +3.3526 iter: 90 00:31:32 -5.78 -4.04 -527.468098 2 1 +3.3230 iter: 91 00:32:32 -5.36 -3.97 -527.473108 2 1 +3.3851 iter: 92 00:33:31 -5.47 -4.12 -527.474760 2 1 +3.3984 iter: 93 00:34:30 -5.30 -4.12 -527.477719 2 1 +3.4604 iter: 94 00:35:29 -5.30 -4.12 -527.473666 2 1 +3.4251 iter: 95 00:36:28 -5.53 -3.81 -527.470379 2 1 +3.3857 iter: 96 00:37:27 -5.62 -3.75 -527.474965 2 1 +3.4249 iter: 97 00:38:26 -5.54 -3.93 -527.471462 2 1 +3.3701 iter: 98 00:39:24 -5.99 -4.01 -527.472509 2 1 +3.3604 iter: 99 00:40:23 -6.06 -4.19 -527.473921 2 1 +3.3598 iter: 100 00:41:22 -5.85 -4.47 -527.476435 2 1 +3.3754 iter: 101 00:42:21 -6.05 -4.38 -527.474879 2 1 +3.3952 iter: 102 00:43:19 -6.08 -4.13 -527.476846 2 1 +3.4061 iter: 103 00:44:18 -6.06 -4.41 -527.477719 2 1 +3.4158 iter: 104 00:45:17 -6.47 -4.50 -527.477966 2 1 +3.4167 iter: 105 00:46:16 -6.82 -4.50 -527.477613 2 1 +3.4145 iter: 106 00:47:15 -6.06 -4.47 -527.479932 2 1 +3.4267 iter: 107 00:48:13 -6.38 -4.37 -527.478936 2 1 +3.4264 iter: 108 00:49:12 -7.23 -4.58 -527.479148 2 1 +3.4288 iter: 109 00:50:11 -6.86 -4.58 -527.478022 2 1 +3.4262 iter: 110 00:51:10 -7.42 -4.28 -527.478466 2 1 +3.4267 Converged after 110 iterations. Dipole moment: (-55.964816, -55.010612, -0.199566) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.425073) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001057) 1 O ( 0.000000, 0.000000, 0.025198) 2 O ( 0.000000, 0.000000, -0.004113) 3 O ( 0.000000, 0.000000, -0.004118) 4 O ( 0.000000, 0.000000, -0.015468) 5 O ( 0.000000, 0.000000, 0.000442) 6 O ( 0.000000, 0.000000, 0.000234) 7 O ( 0.000000, 0.000000, 0.000186) 8 O ( 0.000000, 0.000000, -0.003107) 9 O ( 0.000000, 0.000000, -0.008298) 10 O ( 0.000000, 0.000000, 0.001697) 11 O ( 0.000000, 0.000000, 0.001562) 12 O ( 0.000000, 0.000000, 0.028208) 13 O ( 0.000000, 0.000000, 0.002100) 14 O ( 0.000000, 0.000000, 0.000300) 15 O ( 0.000000, 0.000000, 0.024218) 16 O ( 0.000000, 0.000000, -0.004528) 17 O ( 0.000000, 0.000000, -0.004506) 18 O ( 0.000000, 0.000000, -0.008669) 19 O ( 0.000000, 0.000000, -0.000968) 20 O ( 0.000000, 0.000000, -0.000188) 21 O ( 0.000000, 0.000000, -0.000285) 22 O ( 0.000000, 0.000000, 0.019450) 23 O ( 0.000000, 0.000000, -0.005066) 24 O ( 0.000000, 0.000000, -0.001967) 25 O ( 0.000000, 0.000000, -0.001753) 26 O ( 0.000000, 0.000000, 0.014981) 27 O ( 0.000000, 0.000000, 0.026410) 28 O ( 0.000000, 0.000000, 0.030711) 29 O ( 0.000000, 0.000000, -0.000066) 30 O ( 0.000000, 0.000000, 0.023881) 31 O ( 0.000000, 0.000000, -0.004381) 32 O ( 0.000000, 0.000000, -0.004371) 33 O ( 0.000000, 0.000000, -0.007433) 34 O ( 0.000000, 0.000000, -0.001853) 35 O ( 0.000000, 0.000000, -0.000335) 36 O ( 0.000000, 0.000000, -0.000402) 37 O ( 0.000000, 0.000000, 0.021973) 38 O ( 0.000000, 0.000000, 0.042384) 39 O ( 0.000000, 0.000000, 0.000458) 40 O ( 0.000000, 0.000000, 0.000860) 41 O ( 0.000000, 0.000000, 0.034385) 42 O ( 0.000000, 0.000000, 0.028400) 43 O ( 0.000000, 0.000000, 0.028587) 44 O ( 0.000000, 0.000000, 0.120970) 45 O ( 0.000000, 0.000000, 0.120590) 46 O ( 0.000000, 0.000000, 0.130068) 47 Ru ( 0.000000, 0.000000, -0.059663) 48 Ru ( 0.000000, 0.000000, 0.441053) 49 Ru ( 0.000000, 0.000000, -0.038294) 50 Ru ( 0.000000, 0.000000, 0.016053) 51 Ru ( 0.000000, 0.000000, 0.070397) 52 Ru ( 0.000000, 0.000000, -0.098300) 53 Ru ( 0.000000, 0.000000, -0.011159) 54 Ru ( 0.000000, 0.000000, -0.011555) 55 Ru ( 0.000000, 0.000000, -0.068720) 56 Ru ( 0.000000, 0.000000, 0.540340) 57 Ru ( 0.000000, 0.000000, -0.046699) 58 Ru ( 0.000000, 0.000000, 0.028030) 59 Ru ( 0.000000, 0.000000, -0.114351) 60 Ru ( 0.000000, 0.000000, -0.034060) 61 Ru ( 0.000000, 0.000000, 0.003180) 62 Ru ( 0.000000, 0.000000, -0.092459) 63 Ru ( 0.000000, 0.000000, 0.540189) 64 Ru ( 0.000000, 0.000000, -0.050249) 65 Ru ( 0.000000, 0.000000, 0.013449) 66 Ru ( 0.000000, 0.000000, -0.066009) 67 Ru ( 0.000000, 0.000000, -0.161324) 68 Ru ( 0.000000, 0.000000, 0.142880) 69 O ( 0.000000, 0.000000, -0.022054) 70 O ( 0.000000, 0.000000, -0.015673) 71 Ni ( 0.000000, 0.000000, 0.882743) 72 Ni ( 0.000000, 0.000000, 0.704392) 73 O ( 0.000000, 0.000000, 0.001810) 74 H ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +392.313474 Potential: -552.280846 External: +0.000000 XC: -390.825539 Entropy (-ST): -1.625576 Local: +24.127233 -------------------------- Free energy: -528.291254 Extrapolated: -527.478466 Dipole-layer corrected work functions: 5.653338, 6.258803 eV Spin contamination: 1.232539 electrons Fermi level: -5.95607 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.12339 0.28067 -5.90513 0.12511 0 341 -6.08526 0.26149 -5.89964 0.12085 0 342 -5.99816 0.20123 -5.84702 0.08384 0 343 -5.98021 0.18669 -5.84040 0.07976 1 340 -6.12405 0.28096 -5.95716 0.16757 1 341 -6.09235 0.26540 -5.89254 0.11544 1 342 -6.05638 0.24389 -5.85647 0.08991 1 343 -5.98568 0.19116 -5.83583 0.07702 No gap Forces in eV/Ang: 0 O -0.00059 -0.01870 -0.31791 1 O -0.00005 -0.00285 0.44668 2 O -0.45657 -0.00108 -0.66514 3 O 0.45677 -0.00106 -0.66514 4 O -0.00275 0.03127 -0.01821 5 O -0.00737 0.06671 0.22324 6 O -0.01012 0.00216 -0.05487 7 O 0.00898 0.00219 -0.05832 8 O -0.00482 0.01043 -0.03510 9 O -0.00252 0.00069 0.02239 10 O -0.00601 0.01620 -0.02037 11 O 0.00646 0.01490 -0.01165 12 O -0.00142 -0.00626 -0.08389 13 O -0.01912 -0.02701 -0.00139 14 O 0.00033 0.01008 -0.35530 15 O 0.00069 0.00717 0.43996 16 O -0.46959 -0.00189 -0.66526 17 O 0.46973 -0.00191 -0.66519 18 O -0.00328 -0.04042 0.01339 19 O -0.00558 -0.09993 0.49942 20 O -0.05161 0.00966 -0.04354 21 O 0.05042 0.01084 -0.04654 22 O 0.01755 -0.27394 -0.11185 23 O 0.00575 -0.03020 -0.02529 24 O 0.01495 -0.00834 -0.00530 25 O -0.01410 -0.00896 0.00222 26 O -0.00787 -0.25218 0.02921 27 O 0.14771 -0.16781 0.04640 28 O -0.14231 -0.17934 0.04416 29 O -0.00121 0.02124 -0.35412 30 O 0.00032 -0.01546 0.44753 31 O -0.47723 0.00383 -0.66334 32 O 0.47776 0.00367 -0.66312 33 O -0.00176 0.00115 0.00635 34 O -0.00812 0.13437 0.46286 35 O -0.04070 -0.00189 -0.06074 36 O 0.04054 -0.00193 -0.06289 37 O 0.00282 0.11770 -0.06934 38 O 0.00740 0.02189 0.09909 39 O 0.00529 -0.00667 -0.00665 40 O -0.00474 -0.00523 -0.01020 41 O 0.01956 0.19783 0.05704 42 O 0.02686 0.07255 -0.00138 43 O -0.02487 0.08891 0.00127 44 O 0.00052 -0.01702 1.49998 45 O 0.00021 0.01687 1.49669 46 O 0.00001 0.00022 1.48962 47 Ru -0.00020 -0.00383 1.65272 48 Ru -0.00092 0.01083 -2.43779 49 Ru 0.00045 0.01797 0.30698 50 Ru 0.00165 0.05475 -0.35493 51 Ru 0.00300 -0.00186 0.03028 52 Ru -0.01185 -0.00972 0.02469 53 Ru 0.00006 -0.00598 0.05595 54 Ru 0.00419 0.20983 0.04383 55 Ru -0.00009 0.00237 1.66127 56 Ru -0.00050 -0.00051 -2.45980 57 Ru -0.00096 -0.02367 0.33618 58 Ru 0.00419 0.02591 -0.34807 59 Ru -0.00473 -0.11673 0.03542 60 Ru -0.00696 0.03493 -0.09413 61 Ru 0.00644 0.03418 0.05115 62 Ru -0.00040 0.00044 1.66466 63 Ru -0.00098 -0.01002 -2.47263 64 Ru -0.00116 0.04508 0.40942 65 Ru 0.00438 -0.11388 -0.29683 66 Ru -0.00066 0.07025 -0.01687 67 Ru -0.00641 -0.00346 -0.08262 68 Ru -0.02492 -0.01924 0.07739 69 O 0.01699 -0.03314 -0.03938 70 O 0.01432 -0.00728 -0.03077 71 Ni 0.02123 0.10658 -0.08923 72 Ni -0.00938 0.15401 0.09631 73 O 0.00636 -0.04310 -0.00479 74 H -0.00452 0.03348 0.00242 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197120 0.002362 20.163984 ( 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 0.002224 0.032005 23.382696 ( 0.0000, 0.0000, 0.0000) 9 O 3.194043 0.002292 22.764477 ( 0.0000, 0.0000, 0.0000) 10 O 1.244291 1.553823 21.416309 ( 0.0000, 0.0000, 0.0000) 11 O 5.145408 1.554885 21.417921 ( 0.0000, 0.0000, 0.0000) 12 O 0.005199 0.008750 25.728850 ( 0.0000, 0.0000, 0.0000) 13 O 4.419588 1.590351 24.681055 ( 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 3.196160 3.112524 20.170969 ( 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 -0.000230 3.106981 23.343065 ( 0.0000, 0.0000, 0.0000) 23 O 3.188783 3.118554 22.707428 ( 0.0000, 0.0000, 0.0000) 24 O 1.243072 4.672950 21.416245 ( 0.0000, 0.0000, 0.0000) 25 O 5.147232 4.672839 21.416920 ( 0.0000, 0.0000, 0.0000) 26 O 0.003226 3.041699 25.839565 ( 0.0000, 0.0000, 0.0000) 27 O 4.399448 4.669471 24.657837 ( 0.0000, 0.0000, 0.0000) 28 O 1.987598 4.693237 24.697917 ( 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 3.196549 6.226662 20.171485 ( 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 -0.003173 6.288191 23.377830 ( 0.0000, 0.0000, 0.0000) 38 O 3.193903 6.227555 22.562939 ( 0.0000, 0.0000, 0.0000) 39 O 1.233382 7.787278 21.416251 ( 0.0000, 0.0000, 0.0000) 40 O 5.156132 7.788029 21.419292 ( 0.0000, 0.0000, 0.0000) 41 O -0.081632 6.149668 25.971147 ( 0.0000, 0.0000, 0.0000) 42 O 4.417642 7.748128 24.712287 ( 0.0000, 0.0000, 0.0000) 43 O 1.980569 7.727690 24.737697 ( 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 -0.002830 0.007719 21.411830 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193295 1.556035 21.477644 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200930 -0.037630 24.906171 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003515 1.620024 24.690935 ( 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 -0.002479 3.122038 21.430489 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194879 4.643463 21.444916 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198494 3.188310 24.959403 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002774 6.221438 21.447655 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194900 7.813724 21.453962 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003545 7.769459 24.654255 ( 0.0000, 0.0000, 0.0000) 69 O 3.185589 3.081791 26.638162 ( 0.0000, 0.0000, 0.0000) 70 O 3.177918 0.077845 26.597744 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.204238 6.198826 24.524922 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.000152 4.613892 24.641861 ( 0.0000, 0.0000, 2.8000) 73 O 1.981241 1.591483 24.666206 ( 0.0000, 0.0000, 0.0000) 74 H 0.697860 6.103598 26.554961 ( 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 00:53:29 -3.21 +inf -528.409624 3 1 +2.2119 iter: 2 00:54:29 -1.69 -2.16 -602.640904 36 1 +0.3044 iter: 3 00:55:28 -1.87 -1.28 -527.404362 37 1 +2.7899 iter: 4 00:56:27 -2.68 -2.79 -527.474939 3 1 +3.2414 iter: 5 00:57:27 -3.17 -3.18 -527.485684 2 1 +3.3513 iter: 6 00:58:26 -3.69 -3.39 -527.483372 3 1 +3.4365 iter: 7 00:59:25 -4.11 -3.35 -527.483509 2 1 +3.4375 iter: 8 01:00:24 -4.36 -3.54 -527.493779 2 1 +3.3611 iter: 9 01:01:24 -5.15 -3.41 -527.484002 2 1 +3.4446 iter: 10 01:02:23 -5.41 -3.45 -527.486143 2 1 +3.4244 iter: 11 01:03:23 -5.67 -3.90 -527.487773 2 1 +3.4046 iter: 12 01:04:22 -5.91 -3.92 -527.486161 2 1 +3.4127 iter: 13 01:05:22 -5.96 -4.08 -527.487250 2 1 +3.4144 iter: 14 01:06:21 -6.22 -4.24 -527.487092 2 1 +3.4139 iter: 15 01:07:20 -6.41 -4.33 -527.487145 2 1 +3.4178 iter: 16 01:08:19 -6.65 -4.52 -527.487229 2 1 +3.4218 iter: 17 01:09:18 -7.06 -4.51 -527.488144 2 1 +3.4142 iter: 18 01:10:17 -7.21 -4.32 -527.487362 2 1 +3.4209 iter: 19 01:11:16 -7.14 -4.54 -527.487772 2 1 +3.4234 iter: 20 01:12:16 -7.02 -4.62 -527.488251 2 1 +3.4205 iter: 21 01:13:15 -6.93 -4.60 -527.488667 2 1 +3.4220 iter: 22 01:14:14 -6.81 -4.74 -527.488724 2 1 +3.4246 iter: 23 01:15:14 -6.80 -4.84 -527.489260 2 1 +3.4244 iter: 24 01:16:13 -6.89 -4.82 -527.489270 2 1 +3.4252 iter: 25 01:17:13 -7.08 -4.87 -527.489454 2 1 +3.4258 iter: 26 01:18:13 -7.21 -4.87 -527.489771 2 1 +3.4234 iter: 27 01:19:12 -7.44 -4.78 -527.489802 2 1 +3.4244 Converged after 27 iterations. Dipole moment: (-55.967495, -55.035694, -0.198870) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.423078) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000034) 1 O ( 0.000000, 0.000000, 0.025402) 2 O ( 0.000000, 0.000000, -0.007973) 3 O ( 0.000000, 0.000000, -0.007977) 4 O ( 0.000000, 0.000000, -0.015404) 5 O ( 0.000000, 0.000000, 0.001254) 6 O ( 0.000000, 0.000000, -0.000232) 7 O ( 0.000000, 0.000000, -0.000287) 8 O ( 0.000000, 0.000000, -0.003042) 9 O ( 0.000000, 0.000000, -0.007686) 10 O ( 0.000000, 0.000000, 0.001615) 11 O ( 0.000000, 0.000000, 0.001457) 12 O ( 0.000000, 0.000000, 0.031690) 13 O ( 0.000000, 0.000000, 0.002020) 14 O ( 0.000000, 0.000000, -0.000893) 15 O ( 0.000000, 0.000000, 0.024234) 16 O ( 0.000000, 0.000000, -0.008269) 17 O ( 0.000000, 0.000000, -0.008244) 18 O ( 0.000000, 0.000000, -0.008733) 19 O ( 0.000000, 0.000000, -0.000123) 20 O ( 0.000000, 0.000000, -0.000522) 21 O ( 0.000000, 0.000000, -0.000626) 22 O ( 0.000000, 0.000000, 0.020562) 23 O ( 0.000000, 0.000000, -0.004729) 24 O ( 0.000000, 0.000000, -0.002056) 25 O ( 0.000000, 0.000000, -0.001838) 26 O ( 0.000000, 0.000000, 0.015015) 27 O ( 0.000000, 0.000000, 0.027029) 28 O ( 0.000000, 0.000000, 0.031368) 29 O ( 0.000000, 0.000000, -0.001549) 30 O ( 0.000000, 0.000000, 0.023206) 31 O ( 0.000000, 0.000000, -0.008138) 32 O ( 0.000000, 0.000000, -0.008126) 33 O ( 0.000000, 0.000000, -0.007592) 34 O ( 0.000000, 0.000000, -0.001030) 35 O ( 0.000000, 0.000000, -0.000692) 36 O ( 0.000000, 0.000000, -0.000763) 37 O ( 0.000000, 0.000000, 0.023566) 38 O ( 0.000000, 0.000000, 0.042941) 39 O ( 0.000000, 0.000000, 0.000318) 40 O ( 0.000000, 0.000000, 0.000725) 41 O ( 0.000000, 0.000000, 0.036474) 42 O ( 0.000000, 0.000000, 0.029264) 43 O ( 0.000000, 0.000000, 0.029460) 44 O ( 0.000000, 0.000000, 0.134758) 45 O ( 0.000000, 0.000000, 0.133692) 46 O ( 0.000000, 0.000000, 0.136734) 47 Ru ( 0.000000, 0.000000, -0.113180) 48 Ru ( 0.000000, 0.000000, 0.528153) 49 Ru ( 0.000000, 0.000000, -0.054279) 50 Ru ( 0.000000, 0.000000, 0.022948) 51 Ru ( 0.000000, 0.000000, 0.065747) 52 Ru ( 0.000000, 0.000000, -0.088610) 53 Ru ( 0.000000, 0.000000, -0.013547) 54 Ru ( 0.000000, 0.000000, -0.017435) 55 Ru ( 0.000000, 0.000000, -0.120997) 56 Ru ( 0.000000, 0.000000, 0.549585) 57 Ru ( 0.000000, 0.000000, -0.062425) 58 Ru ( 0.000000, 0.000000, 0.037568) 59 Ru ( 0.000000, 0.000000, -0.115028) 60 Ru ( 0.000000, 0.000000, -0.032751) 61 Ru ( 0.000000, 0.000000, 0.002783) 62 Ru ( 0.000000, 0.000000, -0.137583) 63 Ru ( 0.000000, 0.000000, 0.557753) 64 Ru ( 0.000000, 0.000000, -0.062974) 65 Ru ( 0.000000, 0.000000, 0.022768) 66 Ru ( 0.000000, 0.000000, -0.072318) 67 Ru ( 0.000000, 0.000000, -0.152878) 68 Ru ( 0.000000, 0.000000, 0.154676) 69 O ( 0.000000, 0.000000, -0.022262) 70 O ( 0.000000, 0.000000, -0.017476) 71 Ni ( 0.000000, 0.000000, 0.887620) 72 Ni ( 0.000000, 0.000000, 0.737429) 73 O ( 0.000000, 0.000000, 0.001697) 74 H ( 0.000000, 0.000000, 0.000004) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +393.664837 Potential: -553.410552 External: +0.000000 XC: -391.061358 Entropy (-ST): -1.619463 Local: +24.127004 -------------------------- Free energy: -528.299533 Extrapolated: -527.489802 Dipole-layer corrected work functions: 5.650163, 6.253518 eV Spin contamination: 1.441180 electrons Fermi level: -5.95184 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.12097 0.28146 -5.90302 0.12677 0 341 -6.08181 0.26193 -5.89711 0.12216 0 342 -5.99325 0.20069 -5.84007 0.08215 0 343 -5.98018 0.19012 -5.83244 0.07751 1 340 -6.11770 0.28002 -5.95892 0.17256 1 341 -6.08782 0.26524 -5.88840 0.11550 1 342 -6.05000 0.24248 -5.84433 0.08481 1 343 -5.97347 0.18462 -5.82707 0.07437 No gap Forces in eV/Ang: 0 O -0.00059 -0.01837 -0.31675 1 O -0.00008 -0.00388 0.44988 2 O -0.46720 -0.00106 -0.66985 3 O 0.46739 -0.00104 -0.66982 4 O -0.00283 0.02516 -0.02593 5 O -0.00730 0.06618 0.22543 6 O -0.00833 0.00249 -0.05531 7 O 0.00716 0.00248 -0.05878 8 O -0.00485 0.01474 -0.03484 9 O -0.00318 -0.00309 0.01183 10 O 0.00099 0.00661 -0.01852 11 O -0.00303 0.00558 -0.01132 12 O -0.00186 0.00728 -0.07096 13 O -0.01528 -0.01191 -0.00543 14 O 0.00034 0.01029 -0.35475 15 O 0.00070 0.00832 0.44100 16 O -0.46582 -0.00272 -0.67016 17 O 0.46595 -0.00274 -0.67005 18 O -0.00402 -0.03280 0.00211 19 O -0.00577 -0.09388 0.49936 20 O -0.05158 0.00894 -0.04255 21 O 0.05032 0.01013 -0.04564 22 O 0.01497 -0.24525 -0.10492 23 O 0.00649 -0.02018 -0.03423 24 O 0.00145 -0.00911 -0.00168 25 O -0.00292 -0.00951 0.00495 26 O -0.00882 -0.17336 0.06832 27 O 0.12050 -0.12098 0.04021 28 O -0.11213 -0.12281 0.04679 29 O -0.00122 0.02178 -0.35302 30 O 0.00033 -0.01606 0.43020 31 O -0.47514 0.00464 -0.66823 32 O 0.47568 0.00450 -0.66800 33 O -0.00191 0.00251 -0.00255 34 O -0.00821 0.13399 0.46176 35 O -0.04058 -0.00163 -0.06019 36 O 0.04036 -0.00167 -0.06239 37 O 0.00155 0.13079 -0.05737 38 O 0.00539 0.02256 0.06009 39 O 0.00904 -0.00061 -0.00964 40 O -0.00882 0.00040 -0.01194 41 O -0.00444 0.18929 0.05581 42 O 0.01359 0.06046 0.00345 43 O -0.00903 0.07331 0.00588 44 O 0.00048 -0.00395 1.50906 45 O 0.00018 0.00239 1.50714 46 O 0.00001 0.00142 1.51041 47 Ru -0.00020 -0.00267 1.64614 48 Ru -0.00088 0.01142 -2.45183 49 Ru 0.00056 0.02278 0.31250 50 Ru 0.00170 0.05325 -0.35364 51 Ru 0.00113 -0.00395 0.03409 52 Ru -0.00843 -0.01015 0.02467 53 Ru -0.00279 -0.00314 0.00708 54 Ru 0.00262 0.10703 0.02015 55 Ru -0.00008 0.00088 1.65417 56 Ru -0.00049 0.00394 -2.44733 57 Ru -0.00099 -0.02916 0.34399 58 Ru 0.00417 0.02343 -0.34672 59 Ru -0.00422 -0.09825 0.01515 60 Ru -0.00487 0.02167 -0.05428 61 Ru 0.00400 0.00456 0.00338 62 Ru -0.00040 0.00077 1.65589 63 Ru -0.00099 -0.01469 -2.46327 64 Ru -0.00113 0.04586 0.40945 65 Ru 0.00435 -0.11165 -0.29677 66 Ru -0.00127 0.04281 -0.01428 67 Ru -0.00419 0.00196 -0.04798 68 Ru -0.01511 0.00192 0.05005 69 O 0.01501 -0.03232 0.01061 70 O 0.01369 -0.00578 0.01998 71 Ni 0.01467 0.06160 -0.07532 72 Ni -0.00909 0.11583 0.09200 73 O 0.00725 -0.02581 -0.00550 74 H 0.01914 0.04108 0.02145 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196922 0.004197 20.162247 ( 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 0.001883 0.032993 23.380247 ( 0.0000, 0.0000, 0.0000) 9 O 3.193827 0.002116 22.765425 ( 0.0000, 0.0000, 0.0000) 10 O 1.244283 1.554393 21.414988 ( 0.0000, 0.0000, 0.0000) 11 O 5.145300 1.555380 21.417123 ( 0.0000, 0.0000, 0.0000) 12 O 0.005074 0.009111 25.723722 ( 0.0000, 0.0000, 0.0000) 13 O 4.418473 1.589348 24.680718 ( 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 3.195886 3.110136 20.171241 ( 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 0.000850 3.089437 23.335619 ( 0.0000, 0.0000, 0.0000) 23 O 3.189230 3.117027 22.705122 ( 0.0000, 0.0000, 0.0000) 24 O 1.243323 4.672319 21.416087 ( 0.0000, 0.0000, 0.0000) 25 O 5.146904 4.672177 21.417238 ( 0.0000, 0.0000, 0.0000) 26 O 0.002617 3.028652 25.843933 ( 0.0000, 0.0000, 0.0000) 27 O 4.408212 4.660456 24.660730 ( 0.0000, 0.0000, 0.0000) 28 O 1.979389 4.683986 24.701175 ( 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 3.196417 6.226824 20.171404 ( 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 -0.003051 6.297233 23.373668 ( 0.0000, 0.0000, 0.0000) 38 O 3.194303 6.229132 22.567590 ( 0.0000, 0.0000, 0.0000) 39 O 1.233976 7.787168 21.415607 ( 0.0000, 0.0000, 0.0000) 40 O 5.155557 7.787995 21.418472 ( 0.0000, 0.0000, 0.0000) 41 O -0.081679 6.163058 25.975081 ( 0.0000, 0.0000, 0.0000) 42 O 4.418744 7.752509 24.712476 ( 0.0000, 0.0000, 0.0000) 43 O 1.979760 7.733012 24.738059 ( 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 -0.002730 0.007465 21.414182 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192666 1.555326 21.479377 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200766 -0.037882 24.907208 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003716 1.628677 24.692612 ( 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 -0.002781 3.114932 21.431777 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194514 4.645132 21.440664 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198801 3.188958 24.960167 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002856 6.224748 21.446624 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194581 7.813802 21.450210 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002375 7.769360 24.658072 ( 0.0000, 0.0000, 0.0000) 69 O 3.186665 3.079511 26.638356 ( 0.0000, 0.0000, 0.0000) 70 O 3.178886 0.077422 26.598587 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.205341 6.203649 24.519477 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.000490 4.622450 24.648371 ( 0.0000, 0.0000, 2.8000) 73 O 1.981740 1.589479 24.665828 ( 0.0000, 0.0000, 0.0000) 74 H 0.698944 6.106399 26.556258 ( 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 01:21:28 -2.31 +inf -527.631650 2 1 +3.4034 iter: 2 01:22:28 -2.61 -2.65 -532.291087 3 1 +3.6686 iter: 3 01:23:28 -2.74 -1.72 -527.659329 3 1 +2.9878 iter: 4 01:24:27 -3.47 -2.56 -527.517444 3 1 +3.4086 iter: 5 01:25:27 -4.06 -3.14 -527.527039 3 1 +3.3878 iter: 6 01:26:26 -4.39 -3.05 -527.512963 3 1 +3.5126 iter: 7 01:27:25 -4.65 -3.22 -527.503263 3 1 +3.5921 iter: 8 01:28:25 -5.01 -3.19 -527.509349 2 1 +3.5351 iter: 9 01:29:24 -4.83 -3.46 -527.518819 2 1 +3.4451 iter: 10 01:30:23 -4.86 -3.21 -527.504418 2 1 +3.5265 iter: 11 01:31:23 -4.89 -3.67 -527.511876 2 1 +3.4902 iter: 12 01:32:23 -5.02 -3.43 -527.506656 2 1 +3.5468 iter: 13 01:33:22 -5.22 -3.60 -527.505545 3 1 +3.5338 iter: 14 01:34:21 -5.80 -3.71 -527.505367 2 1 +3.5520 iter: 15 01:35:20 -6.11 -3.98 -527.507247 2 1 +3.5400 iter: 16 01:36:19 -6.31 -3.98 -527.505495 2 1 +3.5595 iter: 17 01:37:19 -6.62 -3.96 -527.506173 2 1 +3.5609 iter: 18 01:38:18 -6.56 -4.08 -527.506934 2 1 +3.5629 iter: 19 01:39:17 -6.63 -4.12 -527.507334 2 1 +3.5533 iter: 20 01:40:16 -6.40 -4.07 -527.506371 2 1 +3.5788 iter: 21 01:41:15 -6.21 -3.97 -527.508337 2 1 +3.5768 iter: 22 01:42:15 -6.38 -4.37 -527.508316 2 1 +3.5786 iter: 23 01:43:14 -6.58 -4.46 -527.508335 2 1 +3.5842 iter: 24 01:44:14 -6.79 -4.50 -527.508846 2 1 +3.5845 iter: 25 01:45:13 -6.97 -4.57 -527.509095 2 1 +3.5824 iter: 26 01:46:13 -7.28 -4.39 -527.508605 2 1 +3.5887 iter: 27 01:47:12 -7.68 -4.56 -527.508898 2 1 +3.5892 Converged after 27 iterations. Dipole moment: (-55.898680, -55.203190, -0.196406) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.570211) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000798) 1 O ( 0.000000, 0.000000, 0.025591) 2 O ( 0.000000, 0.000000, -0.009982) 3 O ( 0.000000, 0.000000, -0.009980) 4 O ( 0.000000, 0.000000, -0.015809) 5 O ( 0.000000, 0.000000, 0.001884) 6 O ( 0.000000, 0.000000, -0.000386) 7 O ( 0.000000, 0.000000, -0.000453) 8 O ( 0.000000, 0.000000, -0.003780) 9 O ( 0.000000, 0.000000, -0.007851) 10 O ( 0.000000, 0.000000, 0.001400) 11 O ( 0.000000, 0.000000, 0.001191) 12 O ( 0.000000, 0.000000, 0.035545) 13 O ( 0.000000, 0.000000, 0.001868) 14 O ( 0.000000, 0.000000, -0.001711) 15 O ( 0.000000, 0.000000, 0.024309) 16 O ( 0.000000, 0.000000, -0.009980) 17 O ( 0.000000, 0.000000, -0.009954) 18 O ( 0.000000, 0.000000, -0.008746) 19 O ( 0.000000, 0.000000, 0.000460) 20 O ( 0.000000, 0.000000, -0.000684) 21 O ( 0.000000, 0.000000, -0.000789) 22 O ( 0.000000, 0.000000, 0.025665) 23 O ( 0.000000, 0.000000, -0.004845) 24 O ( 0.000000, 0.000000, -0.001935) 25 O ( 0.000000, 0.000000, -0.001721) 26 O ( 0.000000, 0.000000, 0.027696) 27 O ( 0.000000, 0.000000, 0.030041) 28 O ( 0.000000, 0.000000, 0.034390) 29 O ( 0.000000, 0.000000, -0.002214) 30 O ( 0.000000, 0.000000, 0.022991) 31 O ( 0.000000, 0.000000, -0.009870) 32 O ( 0.000000, 0.000000, -0.009856) 33 O ( 0.000000, 0.000000, -0.007742) 34 O ( 0.000000, 0.000000, -0.000602) 35 O ( 0.000000, 0.000000, -0.000825) 36 O ( 0.000000, 0.000000, -0.000903) 37 O ( 0.000000, 0.000000, 0.028288) 38 O ( 0.000000, 0.000000, 0.044802) 39 O ( 0.000000, 0.000000, 0.000273) 40 O ( 0.000000, 0.000000, 0.000673) 41 O ( 0.000000, 0.000000, 0.043269) 42 O ( 0.000000, 0.000000, 0.031410) 43 O ( 0.000000, 0.000000, 0.031522) 44 O ( 0.000000, 0.000000, 0.137426) 45 O ( 0.000000, 0.000000, 0.136191) 46 O ( 0.000000, 0.000000, 0.137393) 47 Ru ( 0.000000, 0.000000, -0.143591) 48 Ru ( 0.000000, 0.000000, 0.555490) 49 Ru ( 0.000000, 0.000000, -0.060815) 50 Ru ( 0.000000, 0.000000, 0.027320) 51 Ru ( 0.000000, 0.000000, 0.063206) 52 Ru ( 0.000000, 0.000000, -0.086964) 53 Ru ( 0.000000, 0.000000, -0.015629) 54 Ru ( 0.000000, 0.000000, -0.005175) 55 Ru ( 0.000000, 0.000000, -0.151634) 56 Ru ( 0.000000, 0.000000, 0.554233) 57 Ru ( 0.000000, 0.000000, -0.068936) 58 Ru ( 0.000000, 0.000000, 0.042953) 59 Ru ( 0.000000, 0.000000, -0.112941) 60 Ru ( 0.000000, 0.000000, -0.033278) 61 Ru ( 0.000000, 0.000000, -0.000424) 62 Ru ( 0.000000, 0.000000, -0.157175) 63 Ru ( 0.000000, 0.000000, 0.565402) 64 Ru ( 0.000000, 0.000000, -0.066837) 65 Ru ( 0.000000, 0.000000, 0.026799) 66 Ru ( 0.000000, 0.000000, -0.073581) 67 Ru ( 0.000000, 0.000000, -0.150864) 68 Ru ( 0.000000, 0.000000, 0.155615) 69 O ( 0.000000, 0.000000, -0.023555) 70 O ( 0.000000, 0.000000, -0.018481) 71 Ni ( 0.000000, 0.000000, 0.931482) 72 Ni ( 0.000000, 0.000000, 0.820688) 73 O ( 0.000000, 0.000000, 0.001558) 74 H ( 0.000000, 0.000000, -0.000039) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +395.604002 Potential: -555.013213 External: +0.000000 XC: -391.417799 Entropy (-ST): -1.612296 Local: +24.124260 -------------------------- Free energy: -528.315046 Extrapolated: -527.508898 Dipole-layer corrected work functions: 5.650069, 6.245949 eV Spin contamination: 1.550301 electrons Fermi level: -5.94801 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.11838 0.28200 -5.90240 0.12930 0 341 -6.07765 0.26174 -5.88903 0.11890 0 342 -5.98703 0.19878 -5.83130 0.07913 0 343 -5.97753 0.19109 -5.82481 0.07527 1 340 -6.11425 0.28019 -5.95705 0.17419 1 341 -6.08551 0.26606 -5.88210 0.11364 1 342 -6.04700 0.24302 -5.82552 0.07569 1 343 -5.98144 0.19427 -5.80882 0.06637 No gap Forces in eV/Ang: 0 O -0.00059 -0.01843 -0.31385 1 O -0.00010 -0.00583 0.44872 2 O -0.46875 -0.00105 -0.66957 3 O 0.46893 -0.00103 -0.66944 4 O -0.00199 0.00237 -0.00798 5 O -0.00704 0.06345 0.23602 6 O -0.00668 0.00429 -0.05867 7 O 0.00530 0.00409 -0.06246 8 O -0.00240 0.00827 -0.01040 9 O -0.00591 -0.00181 -0.01332 10 O 0.01851 -0.03498 -0.01104 11 O -0.02965 -0.03488 -0.01119 12 O -0.00297 0.04308 -0.01755 13 O 0.00409 0.02106 -0.01941 14 O 0.00039 0.01179 -0.35463 15 O 0.00077 0.01023 0.43824 16 O -0.46401 -0.00308 -0.66987 17 O 0.46412 -0.00312 -0.66969 18 O -0.00593 -0.00743 0.00175 19 O -0.00699 -0.07532 0.49508 20 O -0.05199 0.00713 -0.03993 21 O 0.05048 0.00841 -0.04354 22 O 0.01109 -0.17399 -0.00162 23 O 0.00791 0.00103 -0.04591 24 O -0.03988 -0.01631 0.00759 25 O 0.03340 -0.01734 0.00935 26 O -0.00118 0.00771 0.17781 27 O 0.00636 0.04496 0.03620 28 O -0.00880 0.01904 0.03498 29 O -0.00116 0.02346 -0.35382 30 O 0.00036 -0.01707 0.42164 31 O -0.47425 0.00496 -0.66832 32 O 0.47488 0.00481 -0.66807 33 O -0.00232 0.00547 -0.00793 34 O -0.00861 0.13146 0.45657 35 O -0.04053 -0.00186 -0.05935 36 O 0.04003 -0.00196 -0.06185 37 O -0.00276 0.18262 -0.00778 38 O -0.00247 0.01647 -0.06221 39 O 0.01405 0.01639 -0.02018 40 O -0.01494 0.01747 -0.01942 41 O -0.03469 0.14086 0.14228 42 O -0.00279 0.02770 0.00948 43 O 0.01787 0.04470 0.00431 44 O 0.00043 -0.00095 1.51060 45 O 0.00013 -0.00065 1.50827 46 O 0.00005 0.00150 1.51499 47 Ru -0.00022 -0.00315 1.64687 48 Ru -0.00085 0.01166 -2.45718 49 Ru 0.00091 0.03148 0.30545 50 Ru 0.00200 0.04608 -0.35296 51 Ru -0.00543 -0.00942 0.01453 52 Ru 0.00359 -0.01700 -0.00464 53 Ru -0.00911 0.03612 0.00622 54 Ru -0.00234 -0.20741 -0.06718 55 Ru -0.00006 0.00070 1.65407 56 Ru -0.00053 0.00429 -2.44192 57 Ru -0.00131 -0.03957 0.34949 58 Ru 0.00422 0.01501 -0.34605 59 Ru -0.00129 0.00206 -0.08206 60 Ru 0.00123 -0.01482 0.04362 61 Ru -0.00153 -0.09692 0.00228 62 Ru -0.00038 0.00145 1.65746 63 Ru -0.00115 -0.01477 -2.46024 64 Ru -0.00117 0.04810 0.39510 65 Ru 0.00429 -0.10083 -0.30122 66 Ru -0.00095 -0.04393 -0.02420 67 Ru 0.00248 0.02138 0.03894 68 Ru 0.01912 0.09753 -0.07064 69 O 0.01228 -0.02958 0.03382 70 O 0.01365 -0.00114 0.02853 71 Ni -0.00269 -0.08381 -0.02847 72 Ni -0.00998 -0.05040 0.06991 73 O 0.00086 0.01840 -0.00856 74 H 0.01966 0.07954 0.03039 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196800 0.005084 20.161411 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.001692 0.033539 23.378992 ( 0.0000, 0.0000, 0.0000) 9 O 3.193629 0.002038 22.765674 ( 0.0000, 0.0000, 0.0000) 10 O 1.244566 1.554070 21.414197 ( 0.0000, 0.0000, 0.0000) 11 O 5.144782 1.555024 21.416567 ( 0.0000, 0.0000, 0.0000) 12 O 0.004968 0.009955 25.721075 ( 0.0000, 0.0000, 0.0000) 13 O 4.418035 1.589182 24.680246 ( 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 3.195663 3.108904 20.171483 ( 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 0.001543 3.078399 23.332312 ( 0.0000, 0.0000, 0.0000) 23 O 3.189564 3.116304 22.703348 ( 0.0000, 0.0000, 0.0000) 24 O 1.242803 4.671750 21.416130 ( 0.0000, 0.0000, 0.0000) 25 O 5.147289 4.671574 21.417526 ( 0.0000, 0.0000, 0.0000) 26 O 0.002339 3.022514 25.848794 ( 0.0000, 0.0000, 0.0000) 27 O 4.412341 4.657009 24.662701 ( 0.0000, 0.0000, 0.0000) 28 O 1.975431 4.679880 24.703210 ( 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 3.196318 6.226984 20.171294 ( 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 -0.003038 6.304417 23.371627 ( 0.0000, 0.0000, 0.0000) 38 O 3.194447 6.230114 22.568767 ( 0.0000, 0.0000, 0.0000) 39 O 1.234463 7.787375 21.414979 ( 0.0000, 0.0000, 0.0000) 40 O 5.155065 7.788258 21.417772 ( 0.0000, 0.0000, 0.0000) 41 O -0.082147 6.171525 25.979424 ( 0.0000, 0.0000, 0.0000) 42 O 4.419276 7.755013 24.712694 ( 0.0000, 0.0000, 0.0000) 43 O 1.979612 7.736267 24.738258 ( 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 -0.002771 0.007198 21.415438 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192432 1.554709 21.480041 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200549 -0.037346 24.908166 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003772 1.629415 24.692286 ( 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 -0.002940 3.111748 21.430980 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194362 4.645687 21.439309 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198926 3.187685 24.960926 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002904 6.225589 21.445709 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194471 7.814188 21.449027 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002144 7.770950 24.658638 ( 0.0000, 0.0000, 0.0000) 69 O 3.187373 3.077971 26.638661 ( 0.0000, 0.0000, 0.0000) 70 O 3.179563 0.077206 26.599070 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.205821 6.204549 24.516484 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.000955 4.625528 24.652515 ( 0.0000, 0.0000, 2.8000) 73 O 1.981965 1.588813 24.665511 ( 0.0000, 0.0000, 0.0000) 74 H 0.699585 6.109021 26.557227 ( 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 01:49:25 -2.93 +inf -527.553405 2 1 +3.5955 iter: 2 01:50:25 -3.24 -2.92 -528.552350 3 1 +4.2818 iter: 3 01:51:24 -3.31 -2.05 -527.565784 3 1 +3.5326 iter: 4 01:52:24 -3.92 -2.88 -527.528684 3 1 +3.5479 iter: 5 01:53:23 -4.59 -3.14 -527.521163 3 1 +3.6205 iter: 6 01:54:23 -5.21 -3.58 -527.518331 2 1 +3.6538 iter: 7 01:55:22 -5.36 -3.72 -527.516028 2 1 +3.6926 iter: 8 01:56:22 -5.54 -3.53 -527.522162 2 1 +3.6322 iter: 9 01:57:21 -5.63 -3.50 -527.518578 2 1 +3.6487 iter: 10 01:58:20 -5.32 -3.83 -527.519057 2 1 +3.6655 iter: 11 01:59:19 -5.48 -3.94 -527.518140 2 1 +3.6688 iter: 12 02:00:18 -5.86 -4.02 -527.518940 2 1 +3.6708 iter: 13 02:01:17 -6.11 -4.19 -527.517167 2 1 +3.6954 iter: 14 02:02:16 -6.55 -3.99 -527.518821 2 1 +3.6815 iter: 15 02:03:14 -6.78 -4.21 -527.518164 2 1 +3.6901 iter: 16 02:04:13 -6.83 -4.29 -527.518503 2 1 +3.6957 iter: 17 02:05:12 -7.02 -4.29 -527.518476 2 1 +3.6967 iter: 18 02:06:11 -6.98 -4.37 -527.518905 2 1 +3.7000 iter: 19 02:07:10 -6.83 -4.38 -527.518945 2 1 +3.7049 iter: 20 02:08:10 -6.27 -4.45 -527.523377 2 1 +3.6718 iter: 21 02:09:09 -6.22 -3.66 -527.519334 2 1 +3.7019 iter: 22 02:10:08 -6.73 -4.63 -527.519642 2 1 +3.7120 iter: 23 02:11:07 -6.90 -4.64 -527.519836 2 1 +3.7148 iter: 24 02:12:06 -7.20 -4.80 -527.519936 2 1 +3.7165 iter: 25 02:13:05 -7.48 -4.83 -527.519956 2 1 +3.7178 Converged after 25 iterations. Dipole moment: (-55.842966, -55.377758, -0.198218) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.699757) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001295) 1 O ( 0.000000, 0.000000, 0.025679) 2 O ( 0.000000, 0.000000, -0.011178) 3 O ( 0.000000, 0.000000, -0.011174) 4 O ( 0.000000, 0.000000, -0.016407) 5 O ( 0.000000, 0.000000, 0.002807) 6 O ( 0.000000, 0.000000, -0.000467) 7 O ( 0.000000, 0.000000, -0.000539) 8 O ( 0.000000, 0.000000, -0.006613) 9 O ( 0.000000, 0.000000, -0.008675) 10 O ( 0.000000, 0.000000, 0.001274) 11 O ( 0.000000, 0.000000, 0.001056) 12 O ( 0.000000, 0.000000, 0.037364) 13 O ( 0.000000, 0.000000, 0.002291) 14 O ( 0.000000, 0.000000, -0.002419) 15 O ( 0.000000, 0.000000, 0.024285) 16 O ( 0.000000, 0.000000, -0.010988) 17 O ( 0.000000, 0.000000, -0.010962) 18 O ( 0.000000, 0.000000, -0.008903) 19 O ( 0.000000, 0.000000, 0.000571) 20 O ( 0.000000, 0.000000, -0.000762) 21 O ( 0.000000, 0.000000, -0.000864) 22 O ( 0.000000, 0.000000, 0.028728) 23 O ( 0.000000, 0.000000, -0.005068) 24 O ( 0.000000, 0.000000, -0.001838) 25 O ( 0.000000, 0.000000, -0.001619) 26 O ( 0.000000, 0.000000, 0.048701) 27 O ( 0.000000, 0.000000, 0.032481) 28 O ( 0.000000, 0.000000, 0.036821) 29 O ( 0.000000, 0.000000, -0.002750) 30 O ( 0.000000, 0.000000, 0.022836) 31 O ( 0.000000, 0.000000, -0.010857) 32 O ( 0.000000, 0.000000, -0.010842) 33 O ( 0.000000, 0.000000, -0.007831) 34 O ( 0.000000, 0.000000, -0.000473) 35 O ( 0.000000, 0.000000, -0.000887) 36 O ( 0.000000, 0.000000, -0.000968) 37 O ( 0.000000, 0.000000, 0.029862) 38 O ( 0.000000, 0.000000, 0.045642) 39 O ( 0.000000, 0.000000, 0.000342) 40 O ( 0.000000, 0.000000, 0.000734) 41 O ( 0.000000, 0.000000, 0.047043) 42 O ( 0.000000, 0.000000, 0.032749) 43 O ( 0.000000, 0.000000, 0.032754) 44 O ( 0.000000, 0.000000, 0.139123) 45 O ( 0.000000, 0.000000, 0.137679) 46 O ( 0.000000, 0.000000, 0.138273) 47 Ru ( 0.000000, 0.000000, -0.160760) 48 Ru ( 0.000000, 0.000000, 0.568158) 49 Ru ( 0.000000, 0.000000, -0.063672) 50 Ru ( 0.000000, 0.000000, 0.030449) 51 Ru ( 0.000000, 0.000000, 0.058779) 52 Ru ( 0.000000, 0.000000, -0.088311) 53 Ru ( 0.000000, 0.000000, -0.017338) 54 Ru ( 0.000000, 0.000000, 0.039177) 55 Ru ( 0.000000, 0.000000, -0.170337) 56 Ru ( 0.000000, 0.000000, 0.558318) 57 Ru ( 0.000000, 0.000000, -0.072044) 58 Ru ( 0.000000, 0.000000, 0.045380) 59 Ru ( 0.000000, 0.000000, -0.112645) 60 Ru ( 0.000000, 0.000000, -0.037346) 61 Ru ( 0.000000, 0.000000, -0.004360) 62 Ru ( 0.000000, 0.000000, -0.167888) 63 Ru ( 0.000000, 0.000000, 0.571046) 64 Ru ( 0.000000, 0.000000, -0.068635) 65 Ru ( 0.000000, 0.000000, 0.028223) 66 Ru ( 0.000000, 0.000000, -0.071313) 67 Ru ( 0.000000, 0.000000, -0.153865) 68 Ru ( 0.000000, 0.000000, 0.141747) 69 O ( 0.000000, 0.000000, -0.025538) 70 O ( 0.000000, 0.000000, -0.019032) 71 Ni ( 0.000000, 0.000000, 0.962884) 72 Ni ( 0.000000, 0.000000, 0.883428) 73 O ( 0.000000, 0.000000, 0.002084) 74 H ( 0.000000, 0.000000, -0.000098) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +396.645391 Potential: -555.871918 External: +0.000000 XC: -391.615153 Entropy (-ST): -1.604402 Local: +24.123925 -------------------------- Free energy: -528.322157 Extrapolated: -527.519956 Dipole-layer corrected work functions: 5.650005, 6.251380 eV Spin contamination: 1.616413 electrons Fermi level: -5.95069 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.12298 0.28283 -5.90686 0.13072 0 341 -6.08032 0.26174 -5.88947 0.11719 0 342 -5.98939 0.19852 -5.83014 0.07683 0 343 -5.98160 0.19222 -5.82590 0.07435 1 340 -6.12020 0.28163 -5.96055 0.17487 1 341 -6.09063 0.26736 -5.88367 0.11282 1 342 -6.04944 0.24286 -5.82574 0.07426 1 343 -6.00157 0.20817 -5.79613 0.05857 No gap Forces in eV/Ang: 0 O -0.00061 -0.01866 -0.31197 1 O -0.00009 -0.00669 0.44970 2 O -0.46890 -0.00097 -0.66911 3 O 0.46909 -0.00093 -0.66894 4 O -0.00103 -0.00989 -0.00102 5 O -0.00731 0.06185 0.23981 6 O -0.00593 0.00512 -0.06071 7 O 0.00447 0.00475 -0.06494 8 O -0.00054 -0.01201 -0.00988 9 O -0.00618 0.00216 -0.02214 10 O 0.02196 -0.05075 -0.01757 11 O -0.03563 -0.05047 -0.02185 12 O -0.00289 0.04358 -0.01211 13 O 0.00261 0.01599 -0.02523 14 O 0.00040 0.01225 -0.35494 15 O 0.00087 0.01131 0.43835 16 O -0.46306 -0.00329 -0.66942 17 O 0.46315 -0.00332 -0.66920 18 O -0.00653 0.00636 0.00275 19 O -0.00794 -0.06522 0.48608 20 O -0.05189 0.00632 -0.03828 21 O 0.05029 0.00770 -0.04237 22 O 0.00898 -0.13788 0.04418 23 O 0.00904 0.00852 -0.04695 24 O -0.04608 -0.01715 0.01370 25 O 0.04101 -0.01875 0.01400 26 O -0.00212 -0.00442 0.16289 27 O -0.04937 0.07584 0.03288 28 O 0.03594 0.05357 0.01483 29 O -0.00115 0.02427 -0.35427 30 O 0.00038 -0.01766 0.41928 31 O -0.47397 0.00503 -0.66811 32 O 0.47464 0.00489 -0.66786 33 O -0.00208 0.00416 -0.00549 34 O -0.00889 0.12624 0.45404 35 O -0.04058 -0.00207 -0.05936 36 O 0.03995 -0.00217 -0.06215 37 O -0.00199 0.16440 0.00460 38 O -0.00443 0.00503 -0.08135 39 O 0.01167 0.01637 -0.02676 40 O -0.01361 0.01741 -0.02493 41 O -0.05058 0.15847 0.12579 42 O -0.01136 0.01139 0.00729 43 O 0.02475 0.03209 -0.00301 44 O 0.00042 0.00004 1.50961 45 O 0.00010 -0.00169 1.50699 46 O 0.00007 0.00152 1.51502 47 Ru -0.00022 -0.00372 1.64622 48 Ru -0.00087 0.01202 -2.45825 49 Ru 0.00101 0.03476 0.30097 50 Ru 0.00222 0.03963 -0.35502 51 Ru -0.00698 -0.00991 -0.01779 52 Ru 0.00731 -0.02072 -0.02666 53 Ru -0.00441 0.03810 -0.00034 54 Ru -0.00399 -0.19741 -0.05247 55 Ru -0.00005 0.00067 1.65295 56 Ru -0.00055 0.00448 -2.43896 57 Ru -0.00169 -0.04387 0.35224 58 Ru 0.00424 0.01330 -0.34645 59 Ru 0.00082 0.03514 -0.09965 60 Ru 0.00296 -0.02541 0.07053 61 Ru -0.00230 -0.07841 -0.00131 62 Ru -0.00036 0.00201 1.65735 63 Ru -0.00125 -0.01513 -2.45870 64 Ru -0.00125 0.04973 0.39138 65 Ru 0.00430 -0.09482 -0.30341 66 Ru -0.00073 -0.05570 -0.02134 67 Ru 0.00445 0.03071 0.05729 68 Ru 0.02836 0.07817 -0.08512 69 O 0.01096 -0.02827 0.05113 70 O 0.01317 0.00483 0.04195 71 Ni -0.00905 -0.12340 -0.00869 72 Ni -0.01129 -0.10657 0.07741 73 O 0.00522 0.01810 -0.00913 74 H 0.04729 0.09933 0.05524 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196402 0.007528 20.158870 ( 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 0.001098 0.034447 23.374596 ( 0.0000, 0.0000, 0.0000) 9 O 3.192840 0.001976 22.765878 ( 0.0000, 0.0000, 0.0000) 10 O 1.246003 1.551551 21.410965 ( 0.0000, 0.0000, 0.0000) 11 O 5.142219 1.552404 21.413922 ( 0.0000, 0.0000, 0.0000) 12 O 0.004561 0.013560 25.712002 ( 0.0000, 0.0000, 0.0000) 13 O 4.416535 1.588650 24.678005 ( 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 3.194773 3.105267 20.172478 ( 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 0.004007 3.039462 23.323487 ( 0.0000, 0.0000, 0.0000) 23 O 3.190897 3.114198 22.696494 ( 0.0000, 0.0000, 0.0000) 24 O 1.240054 4.669477 21.416711 ( 0.0000, 0.0000, 0.0000) 25 O 5.149549 4.669135 21.418899 ( 0.0000, 0.0000, 0.0000) 26 O 0.001342 3.000734 25.867569 ( 0.0000, 0.0000, 0.0000) 27 O 4.423682 4.647527 24.669927 ( 0.0000, 0.0000, 0.0000) 28 O 1.964020 4.667770 24.709677 ( 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 3.195953 6.227551 20.170971 ( 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 -0.003001 6.331140 23.365154 ( 0.0000, 0.0000, 0.0000) 38 O 3.194796 6.233140 22.570820 ( 0.0000, 0.0000, 0.0000) 39 O 1.236222 7.788344 21.412151 ( 0.0000, 0.0000, 0.0000) 40 O 5.153218 7.789438 21.414762 ( 0.0000, 0.0000, 0.0000) 41 O -0.085030 6.203773 25.996013 ( 0.0000, 0.0000, 0.0000) 42 O 4.420677 7.763240 24.713461 ( 0.0000, 0.0000, 0.0000) 43 O 1.979694 7.747576 24.738593 ( 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 -0.003085 0.006104 21.418235 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191882 1.552106 21.481037 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199908 -0.034744 24.911592 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003843 1.629156 24.690817 ( 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 -0.003393 3.102647 21.425925 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193947 4.646820 21.436682 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199295 3.182687 24.963748 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003069 6.227163 21.442279 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194235 7.816347 21.446484 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002143 7.777054 24.658612 ( 0.0000, 0.0000, 0.0000) 69 O 3.189948 3.072268 26.640830 ( 0.0000, 0.0000, 0.0000) 70 O 3.182089 0.076755 26.601519 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.207108 6.204231 24.506763 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002786 4.632277 24.668261 ( 0.0000, 0.0000, 2.8000) 73 O 1.982956 1.586778 24.664254 ( 0.0000, 0.0000, 0.0000) 74 H 0.703362 6.120380 26.562216 ( 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 02:15:18 -1.88 +inf -527.777730 2 1 +3.8176 iter: 2 02:16:17 -2.45 -2.53 -531.246769 2 1 +4.0312 iter: 3 02:17:16 -2.68 -1.77 -527.968963 3 1 +2.9329 iter: 4 02:18:15 -3.24 -2.34 -527.554739 3 1 +3.6389 iter: 5 02:19:14 -3.95 -2.87 -527.565311 3 1 +3.7213 iter: 6 02:20:13 -4.32 -2.98 -527.551740 3 1 +3.7829 iter: 7 02:21:12 -4.46 -3.02 -527.542252 3 1 +3.9214 iter: 8 02:22:11 -4.55 -3.08 -527.539771 3 1 +3.8645 iter: 9 02:23:10 -4.56 -3.27 -527.543278 3 1 +3.8201 iter: 10 02:24:09 -4.34 -3.22 -527.531956 3 1 +3.9565 iter: 11 02:25:13 -4.43 -3.32 -527.538410 3 1 +3.8878 iter: 12 02:26:13 -4.88 -3.56 -527.535564 2 1 +3.9074 iter: 13 02:27:13 -5.28 -3.80 -527.535017 2 1 +3.9496 iter: 14 02:28:12 -5.75 -3.61 -527.535712 2 1 +3.9336 iter: 15 02:29:11 -5.98 -3.78 -527.536553 2 1 +3.9360 iter: 16 02:30:10 -6.15 -3.89 -527.536385 2 1 +3.9530 iter: 17 02:31:09 -6.08 -3.81 -527.537424 2 1 +3.9653 iter: 18 02:32:08 -5.99 -3.85 -527.539530 2 1 +3.9509 iter: 19 02:33:08 -6.07 -4.05 -527.538757 2 1 +3.9745 iter: 20 02:34:06 -6.06 -3.96 -527.539296 2 1 +3.9741 iter: 21 02:35:05 -6.10 -4.02 -527.540521 2 1 +3.9814 iter: 22 02:36:05 -6.09 -4.19 -527.541519 2 1 +3.9829 iter: 23 02:37:04 -6.12 -4.24 -527.541384 2 1 +3.9991 iter: 24 02:38:03 -6.19 -4.28 -527.542611 2 1 +3.9981 iter: 25 02:39:03 -6.31 -4.25 -527.542800 2 1 +4.0036 iter: 26 02:40:02 -6.35 -4.35 -527.543212 2 1 +4.0088 iter: 27 02:41:02 -6.46 -4.21 -527.543418 2 1 +4.0156 iter: 28 02:42:01 -6.46 -4.46 -527.544296 2 1 +4.0179 iter: 29 02:43:01 -6.42 -4.29 -527.544117 2 1 +4.0290 iter: 30 02:44:00 -6.56 -4.57 -527.544571 2 1 +4.0341 iter: 31 02:44:59 -6.51 -4.59 -527.545273 2 1 +4.0375 iter: 32 02:45:58 -6.33 -4.59 -527.545809 2 1 +4.0468 iter: 33 02:46:57 -6.16 -4.69 -527.546055 2 1 +4.0598 iter: 34 02:47:56 -6.31 -4.32 -527.546668 2 1 +4.0606 iter: 35 02:48:55 -6.53 -4.69 -527.546804 2 1 +4.0621 iter: 36 02:49:55 -6.84 -4.70 -527.546560 2 1 +4.0571 iter: 37 02:50:54 -7.33 -4.74 -527.546430 2 1 +4.0560 iter: 38 02:51:53 -7.69 -4.75 -527.546448 2 1 +4.0586 Converged after 38 iterations. Dipole moment: (-55.604075, -55.979119, -0.204038) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.040145) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001840) 1 O ( 0.000000, 0.000000, 0.025730) 2 O ( 0.000000, 0.000000, -0.012023) 3 O ( 0.000000, 0.000000, -0.012013) 4 O ( 0.000000, 0.000000, -0.018219) 5 O ( 0.000000, 0.000000, 0.005407) 6 O ( 0.000000, 0.000000, -0.000493) 7 O ( 0.000000, 0.000000, -0.000573) 8 O ( 0.000000, 0.000000, -0.017170) 9 O ( 0.000000, 0.000000, -0.012561) 10 O ( 0.000000, 0.000000, 0.000943) 11 O ( 0.000000, 0.000000, 0.000744) 12 O ( 0.000000, 0.000000, 0.031774) 13 O ( 0.000000, 0.000000, 0.003636) 14 O ( 0.000000, 0.000000, -0.003650) 15 O ( 0.000000, 0.000000, 0.024008) 16 O ( 0.000000, 0.000000, -0.011782) 17 O ( 0.000000, 0.000000, -0.011755) 18 O ( 0.000000, 0.000000, -0.008875) 19 O ( 0.000000, 0.000000, 0.000294) 20 O ( 0.000000, 0.000000, -0.000851) 21 O ( 0.000000, 0.000000, -0.000933) 22 O ( 0.000000, 0.000000, 0.036679) 23 O ( 0.000000, 0.000000, -0.006427) 24 O ( 0.000000, 0.000000, -0.001099) 25 O ( 0.000000, 0.000000, -0.000880) 26 O ( 0.000000, 0.000000, 0.125807) 27 O ( 0.000000, 0.000000, 0.039874) 28 O ( 0.000000, 0.000000, 0.043556) 29 O ( 0.000000, 0.000000, -0.003825) 30 O ( 0.000000, 0.000000, 0.022420) 31 O ( 0.000000, 0.000000, -0.011604) 32 O ( 0.000000, 0.000000, -0.011589) 33 O ( 0.000000, 0.000000, -0.007805) 34 O ( 0.000000, 0.000000, -0.000719) 35 O ( 0.000000, 0.000000, -0.000883) 36 O ( 0.000000, 0.000000, -0.000965) 37 O ( 0.000000, 0.000000, 0.029636) 38 O ( 0.000000, 0.000000, 0.046509) 39 O ( 0.000000, 0.000000, 0.000766) 40 O ( 0.000000, 0.000000, 0.001108) 41 O ( 0.000000, 0.000000, 0.056143) 42 O ( 0.000000, 0.000000, 0.034870) 43 O ( 0.000000, 0.000000, 0.034274) 44 O ( 0.000000, 0.000000, 0.140041) 45 O ( 0.000000, 0.000000, 0.137865) 46 O ( 0.000000, 0.000000, 0.138438) 47 Ru ( 0.000000, 0.000000, -0.172140) 48 Ru ( 0.000000, 0.000000, 0.573219) 49 Ru ( 0.000000, 0.000000, -0.063187) 50 Ru ( 0.000000, 0.000000, 0.035804) 51 Ru ( 0.000000, 0.000000, 0.041394) 52 Ru ( 0.000000, 0.000000, -0.096503) 53 Ru ( 0.000000, 0.000000, -0.014170) 54 Ru ( 0.000000, 0.000000, 0.210872) 55 Ru ( 0.000000, 0.000000, -0.186056) 56 Ru ( 0.000000, 0.000000, 0.558573) 57 Ru ( 0.000000, 0.000000, -0.073508) 58 Ru ( 0.000000, 0.000000, 0.045716) 59 Ru ( 0.000000, 0.000000, -0.100556) 60 Ru ( 0.000000, 0.000000, -0.053027) 61 Ru ( 0.000000, 0.000000, -0.016755) 62 Ru ( 0.000000, 0.000000, -0.177637) 63 Ru ( 0.000000, 0.000000, 0.573674) 64 Ru ( 0.000000, 0.000000, -0.068925) 65 Ru ( 0.000000, 0.000000, 0.026305) 66 Ru ( 0.000000, 0.000000, -0.041924) 67 Ru ( 0.000000, 0.000000, -0.168415) 68 Ru ( 0.000000, 0.000000, 0.026741) 69 O ( 0.000000, 0.000000, -0.031170) 70 O ( 0.000000, 0.000000, -0.015957) 71 Ni ( 0.000000, 0.000000, 1.036515) 72 Ni ( 0.000000, 0.000000, 1.016483) 73 O ( 0.000000, 0.000000, 0.003718) 74 H ( 0.000000, 0.000000, -0.000360) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +399.499835 Potential: -558.253035 External: +0.000000 XC: -392.139575 Entropy (-ST): -1.573069 Local: +24.132862 -------------------------- Free energy: -528.332982 Extrapolated: -527.546448 Dipole-layer corrected work functions: 5.650302, 6.269337 eV Spin contamination: 1.700856 electrons Fermi level: -5.95982 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.13793 0.28528 -5.91607 0.13078 0 341 -6.08744 0.26060 -5.89723 0.11614 0 342 -6.01926 0.21479 -5.83400 0.07376 0 343 -5.99801 0.19811 -5.83259 0.07296 1 340 -6.15181 0.29071 -5.96830 0.17373 1 341 -6.10754 0.27138 -5.88984 0.11062 1 342 -6.07805 0.25512 -5.83283 0.07309 1 343 -6.05202 0.23849 -5.76971 0.04333 No gap Forces in eV/Ang: 0 O -0.00067 -0.01922 -0.30662 1 O 0.00004 -0.00815 0.45128 2 O -0.46905 -0.00094 -0.66843 3 O 0.46928 -0.00087 -0.66817 4 O 0.00293 -0.04559 0.01480 5 O -0.00860 0.05659 0.25032 6 O -0.00394 0.00800 -0.06513 7 O 0.00221 0.00705 -0.07083 8 O 0.00458 -0.08676 -0.01804 9 O -0.00318 0.00514 -0.03525 10 O 0.03371 -0.09528 -0.03328 11 O -0.04767 -0.09419 -0.04775 12 O 0.00559 0.06577 0.05519 13 O -0.00903 0.00823 -0.03286 14 O 0.00046 0.01378 -0.35691 15 O 0.00135 0.01313 0.43615 16 O -0.46219 -0.00345 -0.66855 17 O 0.46228 -0.00349 -0.66823 18 O -0.00434 0.04932 0.00882 19 O -0.01131 -0.04129 0.45061 20 O -0.05238 0.00378 -0.03238 21 O 0.05061 0.00556 -0.03815 22 O 0.01401 0.11207 0.13404 23 O 0.01441 0.03510 -0.04146 24 O -0.04513 -0.01879 0.03027 25 O 0.04785 -0.02207 0.02772 26 O 0.01367 0.04002 0.11934 27 O -0.17492 0.12011 -0.02385 28 O 0.17035 0.16228 -0.05443 29 O -0.00105 0.02476 -0.35577 30 O 0.00051 -0.01904 0.41443 31 O -0.47454 0.00494 -0.66792 32 O 0.47533 0.00481 -0.66765 33 O -0.00016 -0.00199 -0.00399 34 O -0.00984 0.10921 0.44316 35 O -0.04002 -0.00307 -0.05930 36 O 0.03909 -0.00312 -0.06313 37 O 0.00912 -0.07336 0.05739 38 O -0.00665 -0.02910 -0.13931 39 O -0.00221 0.00999 -0.03535 40 O -0.00500 0.01127 -0.03292 41 O -0.01380 0.05551 0.05681 42 O -0.05018 -0.04089 -0.00343 43 O 0.01483 -0.03867 -0.04256 44 O 0.00040 0.00019 1.51048 45 O 0.00005 -0.00155 1.50639 46 O 0.00016 0.00131 1.51475 47 Ru -0.00026 -0.00503 1.64611 48 Ru -0.00103 0.01335 -2.45810 49 Ru 0.00093 0.04246 0.28091 50 Ru 0.00309 0.01761 -0.36446 51 Ru -0.00736 -0.00964 -0.10014 52 Ru 0.01135 -0.01780 -0.07079 53 Ru 0.01661 0.02019 0.00968 54 Ru -0.00845 -0.09570 -0.01198 55 Ru -0.00004 0.00036 1.65227 56 Ru -0.00063 0.00424 -2.43452 57 Ru -0.00370 -0.05568 0.35892 58 Ru 0.00425 0.01255 -0.35538 59 Ru 0.00708 0.08191 -0.10418 60 Ru 0.00578 -0.04199 0.10384 61 Ru -0.00592 -0.03853 0.02278 62 Ru -0.00031 0.00359 1.65800 63 Ru -0.00157 -0.01580 -2.45777 64 Ru -0.00173 0.05586 0.38497 65 Ru 0.00433 -0.07478 -0.31124 66 Ru -0.00010 -0.04754 -0.01895 67 Ru 0.00587 0.03432 0.08508 68 Ru 0.04075 0.03092 -0.10472 69 O -0.00308 -0.00593 0.07971 70 O 0.00532 0.02528 0.05249 71 Ni -0.02395 -0.17033 0.05851 72 Ni -0.01761 -0.23676 0.09187 73 O 0.02869 0.02867 -0.00308 74 H 0.04587 0.15381 0.05063 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196520 0.006444 20.159700 ( 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 0.001284 0.033373 23.375524 ( 0.0000, 0.0000, 0.0000) 9 O 3.192960 0.002054 22.765367 ( 0.0000, 0.0000, 0.0000) 10 O 1.246122 1.550917 21.411383 ( 0.0000, 0.0000, 0.0000) 11 O 5.142151 1.551808 21.414035 ( 0.0000, 0.0000, 0.0000) 12 O 0.004698 0.013650 25.714805 ( 0.0000, 0.0000, 0.0000) 13 O 4.416890 1.589033 24.678086 ( 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 3.194911 3.106651 20.172394 ( 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 0.003610 3.049191 23.327299 ( 0.0000, 0.0000, 0.0000) 23 O 3.190761 3.115090 22.697495 ( 0.0000, 0.0000, 0.0000) 24 O 1.239965 4.669728 21.416926 ( 0.0000, 0.0000, 0.0000) 25 O 5.149740 4.669384 21.418893 ( 0.0000, 0.0000, 0.0000) 26 O 0.001752 3.006786 25.865422 ( 0.0000, 0.0000, 0.0000) 27 O 4.418952 4.651665 24.668151 ( 0.0000, 0.0000, 0.0000) 28 O 1.968659 4.672673 24.707709 ( 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 3.196026 6.227429 20.170990 ( 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 -0.002945 6.325066 23.367383 ( 0.0000, 0.0000, 0.0000) 38 O 3.194613 6.232187 22.568322 ( 0.0000, 0.0000, 0.0000) 39 O 1.235851 7.788334 21.412354 ( 0.0000, 0.0000, 0.0000) 40 O 5.153531 7.789398 21.415042 ( 0.0000, 0.0000, 0.0000) 41 O -0.084631 6.197094 25.993705 ( 0.0000, 0.0000, 0.0000) 42 O 4.419833 7.760933 24.713292 ( 0.0000, 0.0000, 0.0000) 43 O 1.979935 7.744667 24.738085 ( 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 -0.003127 0.006211 21.416565 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192175 1.552445 21.479964 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200166 -0.034835 24.911163 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003718 1.626402 24.690446 ( 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 -0.003212 3.105961 21.425396 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194124 4.645979 21.438750 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199130 3.182715 24.963565 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003031 6.225875 21.442732 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194377 7.816322 21.448311 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002731 7.776707 24.656857 ( 0.0000, 0.0000, 0.0000) 69 O 3.189360 3.073438 26.641089 ( 0.0000, 0.0000, 0.0000) 70 O 3.181607 0.077117 26.601347 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.206513 6.201841 24.509649 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002576 4.627582 24.665664 ( 0.0000, 0.0000, 2.8000) 73 O 1.982972 1.587745 24.664474 ( 0.0000, 0.0000, 0.0000) 74 H 0.702854 6.119691 26.561583 ( 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 02:54:07 -2.93 +inf -527.585647 3 1 +3.8445 iter: 2 02:55:06 -3.20 -3.04 -528.565235 3 1 +4.5454 iter: 3 02:56:06 -3.41 -2.06 -527.549373 3 1 +4.2635 iter: 4 02:57:05 -3.91 -3.11 -527.554192 3 1 +4.0999 iter: 5 02:58:04 -4.42 -3.47 -527.552951 3 1 +4.0388 iter: 6 02:59:04 -4.84 -3.46 -527.551980 3 1 +4.0713 iter: 7 03:00:03 -5.19 -3.55 -527.551847 2 1 +4.0707 iter: 8 03:01:02 -5.41 -3.69 -527.553890 2 1 +4.0431 iter: 9 03:02:02 -5.74 -3.80 -527.551827 2 1 +4.0687 iter: 10 03:03:01 -5.60 -3.76 -527.556788 2 1 +4.0192 iter: 11 03:04:00 -5.51 -3.61 -527.553506 3 1 +4.0409 iter: 12 03:05:00 -5.84 -3.90 -527.553614 3 1 +4.0681 iter: 13 03:05:58 -5.87 -3.91 -527.554982 2 1 +4.0492 iter: 14 03:06:57 -6.35 -4.07 -527.554241 2 1 +4.0568 iter: 15 03:07:56 -6.55 -4.39 -527.554696 2 1 +4.0556 iter: 16 03:08:55 -6.71 -4.36 -527.554798 2 1 +4.0573 iter: 17 03:09:54 -6.77 -4.47 -527.554664 2 1 +4.0618 iter: 18 03:10:53 -6.76 -4.57 -527.554925 2 1 +4.0659 iter: 19 03:11:53 -6.91 -4.43 -527.555351 2 1 +4.0582 iter: 20 03:12:53 -6.79 -4.37 -527.555254 2 1 +4.0639 iter: 21 03:13:52 -6.70 -4.62 -527.555772 2 1 +4.0631 iter: 22 03:14:52 -6.73 -4.74 -527.555832 2 1 +4.0668 iter: 23 03:15:51 -6.68 -4.65 -527.556333 2 1 +4.0649 iter: 24 03:16:50 -6.56 -4.92 -527.556613 2 1 +4.0673 iter: 25 03:17:49 -6.51 -4.94 -527.556891 2 1 +4.0688 iter: 26 03:18:48 -6.70 -4.87 -527.557036 2 1 +4.0692 iter: 27 03:19:47 -7.07 -4.98 -527.556968 2 1 +4.0701 iter: 28 03:20:46 -7.13 -4.91 -527.557264 2 1 +4.0695 iter: 29 03:21:45 -7.11 -5.02 -527.557208 2 1 +4.0723 iter: 30 03:22:43 -6.91 -4.74 -527.557583 2 1 +4.0724 iter: 31 03:23:43 -6.60 -4.82 -527.558020 2 1 +4.0725 iter: 32 03:24:43 -6.40 -4.91 -527.558514 2 1 +4.0731 iter: 33 03:25:42 -6.42 -4.88 -527.558724 2 1 +4.0739 iter: 34 03:26:41 -6.68 -4.88 -527.558598 2 1 +4.0721 iter: 35 03:27:40 -6.97 -4.84 -527.558224 2 1 +4.0740 iter: 36 03:28:39 -7.36 -4.91 -527.558484 2 1 +4.0730 iter: 37 03:29:38 -8.25 -5.02 -527.558375 2 1 +4.0733 Converged after 37 iterations. Dipole moment: (-55.680723, -55.852877, -0.206796) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.072921) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002283) 1 O ( 0.000000, 0.000000, 0.025683) 2 O ( 0.000000, 0.000000, -0.012603) 3 O ( 0.000000, 0.000000, -0.012598) 4 O ( 0.000000, 0.000000, -0.018139) 5 O ( 0.000000, 0.000000, 0.007596) 6 O ( 0.000000, 0.000000, -0.000559) 7 O ( 0.000000, 0.000000, -0.000636) 8 O ( 0.000000, 0.000000, -0.026837) 9 O ( 0.000000, 0.000000, -0.016035) 10 O ( 0.000000, 0.000000, 0.000759) 11 O ( 0.000000, 0.000000, 0.000637) 12 O ( 0.000000, 0.000000, 0.030621) 13 O ( 0.000000, 0.000000, 0.005895) 14 O ( 0.000000, 0.000000, -0.004846) 15 O ( 0.000000, 0.000000, 0.023752) 16 O ( 0.000000, 0.000000, -0.012564) 17 O ( 0.000000, 0.000000, -0.012533) 18 O ( 0.000000, 0.000000, -0.008488) 19 O ( 0.000000, 0.000000, -0.000240) 20 O ( 0.000000, 0.000000, -0.000882) 21 O ( 0.000000, 0.000000, -0.000958) 22 O ( 0.000000, 0.000000, 0.037386) 23 O ( 0.000000, 0.000000, -0.007110) 24 O ( 0.000000, 0.000000, -0.000897) 25 O ( 0.000000, 0.000000, -0.000660) 26 O ( 0.000000, 0.000000, 0.176939) 27 O ( 0.000000, 0.000000, 0.038868) 28 O ( 0.000000, 0.000000, 0.042453) 29 O ( 0.000000, 0.000000, -0.005152) 30 O ( 0.000000, 0.000000, 0.022078) 31 O ( 0.000000, 0.000000, -0.012292) 32 O ( 0.000000, 0.000000, -0.012281) 33 O ( 0.000000, 0.000000, -0.007312) 34 O ( 0.000000, 0.000000, -0.000600) 35 O ( 0.000000, 0.000000, -0.000872) 36 O ( 0.000000, 0.000000, -0.000955) 37 O ( 0.000000, 0.000000, 0.024294) 38 O ( 0.000000, 0.000000, 0.045074) 39 O ( 0.000000, 0.000000, 0.000969) 40 O ( 0.000000, 0.000000, 0.001325) 41 O ( 0.000000, 0.000000, 0.052556) 42 O ( 0.000000, 0.000000, 0.031805) 43 O ( 0.000000, 0.000000, 0.031033) 44 O ( 0.000000, 0.000000, 0.141133) 45 O ( 0.000000, 0.000000, 0.138365) 46 O ( 0.000000, 0.000000, 0.139121) 47 Ru ( 0.000000, 0.000000, -0.179357) 48 Ru ( 0.000000, 0.000000, 0.577586) 49 Ru ( 0.000000, 0.000000, -0.062812) 50 Ru ( 0.000000, 0.000000, 0.043321) 51 Ru ( 0.000000, 0.000000, 0.024120) 52 Ru ( 0.000000, 0.000000, -0.094356) 53 Ru ( 0.000000, 0.000000, -0.005022) 54 Ru ( 0.000000, 0.000000, 0.395298) 55 Ru ( 0.000000, 0.000000, -0.198097) 56 Ru ( 0.000000, 0.000000, 0.561292) 57 Ru ( 0.000000, 0.000000, -0.073930) 58 Ru ( 0.000000, 0.000000, 0.044191) 59 Ru ( 0.000000, 0.000000, -0.124809) 60 Ru ( 0.000000, 0.000000, -0.064254) 61 Ru ( 0.000000, 0.000000, -0.018937) 62 Ru ( 0.000000, 0.000000, -0.189856) 63 Ru ( 0.000000, 0.000000, 0.577036) 64 Ru ( 0.000000, 0.000000, -0.067453) 65 Ru ( 0.000000, 0.000000, 0.021897) 66 Ru ( 0.000000, 0.000000, -0.014811) 67 Ru ( 0.000000, 0.000000, -0.177913) 68 Ru ( 0.000000, 0.000000, -0.092284) 69 O ( 0.000000, 0.000000, -0.031297) 70 O ( 0.000000, 0.000000, -0.009998) 71 Ni ( 0.000000, 0.000000, 1.022485) 72 Ni ( 0.000000, 0.000000, 1.012158) 73 O ( 0.000000, 0.000000, 0.006190) 74 H ( 0.000000, 0.000000, -0.000455) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +398.925496 Potential: -557.751313 External: +0.000000 XC: -392.077764 Entropy (-ST): -1.569917 Local: +24.130164 -------------------------- Free energy: -528.343334 Extrapolated: -527.558375 Dipole-layer corrected work functions: 5.650029, 6.277430 eV Spin contamination: 1.855735 electrons Fermi level: -5.96373 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.14535 0.28670 -5.92171 0.13215 0 341 -6.08887 0.25918 -5.90318 0.11769 0 342 -6.02208 0.21396 -5.83763 0.07360 0 343 -6.00629 0.20161 -5.83578 0.07254 1 340 -6.15466 0.29031 -5.97313 0.17449 1 341 -6.11047 0.27089 -5.89560 0.11199 1 342 -6.08180 0.25502 -5.83614 0.07275 1 343 -6.05533 0.23808 -5.77294 0.04307 No gap Forces in eV/Ang: 0 O -0.00065 -0.01869 -0.30744 1 O 0.00003 -0.00757 0.45279 2 O -0.46836 -0.00103 -0.66811 3 O 0.46859 -0.00093 -0.66790 4 O 0.00154 -0.03404 0.00566 5 O -0.00855 0.05741 0.25083 6 O -0.00519 0.00715 -0.06267 7 O 0.00364 0.00630 -0.06809 8 O 0.00467 -0.11669 -0.06975 9 O -0.00196 -0.00066 -0.02670 10 O 0.02108 -0.06674 -0.03024 11 O -0.02992 -0.06670 -0.04240 12 O 0.00607 0.06862 0.01390 13 O -0.04434 -0.00219 -0.03521 14 O 0.00047 0.01485 -0.35592 15 O 0.00131 0.01247 0.43686 16 O -0.46116 -0.00372 -0.66825 17 O 0.46123 -0.00370 -0.66799 18 O -0.00545 0.03301 0.00729 19 O -0.01036 -0.04874 0.45043 20 O -0.05193 0.00474 -0.03390 21 O 0.05025 0.00651 -0.03936 22 O 0.00126 -0.03245 0.07848 23 O 0.01347 0.02126 -0.03424 24 O -0.02872 -0.01462 0.02308 25 O 0.03285 -0.01758 0.02255 26 O 0.02381 -0.01617 0.09193 27 O -0.11241 0.08999 -0.00298 28 O 0.09169 0.10435 -0.03634 29 O -0.00124 0.02264 -0.35541 30 O 0.00050 -0.01836 0.41446 31 O -0.47388 0.00529 -0.66756 32 O 0.47463 0.00516 -0.66729 33 O -0.00014 -0.00215 -0.00077 34 O -0.00962 0.11111 0.44635 35 O -0.04040 -0.00342 -0.05991 36 O 0.03950 -0.00333 -0.06347 37 O 0.00573 -0.04562 0.03820 38 O -0.00370 -0.02192 -0.07441 39 O -0.00512 0.00288 -0.02984 40 O -0.00012 0.00339 -0.02763 41 O -0.02493 0.08680 0.04297 42 O -0.02977 -0.02696 -0.00634 43 O 0.02083 -0.01402 -0.03527 44 O 0.00042 0.00069 1.51020 45 O 0.00004 -0.00210 1.50683 46 O 0.00017 0.00135 1.51542 47 Ru -0.00026 -0.00513 1.64456 48 Ru -0.00099 0.01342 -2.45874 49 Ru 0.00088 0.03863 0.28584 50 Ru 0.00284 0.02221 -0.36601 51 Ru -0.00492 -0.00924 -0.07088 52 Ru 0.00533 -0.01513 -0.04602 53 Ru 0.01233 0.01423 0.01879 54 Ru -0.00440 0.02375 0.06464 55 Ru -0.00003 0.00042 1.65034 56 Ru -0.00054 0.00359 -2.43575 57 Ru -0.00360 -0.05170 0.35816 58 Ru 0.00422 0.01458 -0.35576 59 Ru 0.00438 0.02338 -0.05669 60 Ru 0.00299 -0.02643 0.05886 61 Ru -0.00569 -0.02301 0.04645 62 Ru -0.00028 0.00366 1.65526 63 Ru -0.00157 -0.01550 -2.45821 64 Ru -0.00171 0.05589 0.39349 65 Ru 0.00459 -0.08035 -0.30956 66 Ru -0.00051 -0.01795 -0.00984 67 Ru 0.00244 0.02494 0.04627 68 Ru 0.02078 -0.02021 -0.05743 69 O 0.00199 -0.00750 0.05223 70 O 0.00587 0.01923 0.03441 71 Ni -0.01785 -0.11252 0.02818 72 Ni -0.01538 -0.13094 0.07121 73 O 0.05630 0.01326 -0.01116 74 H 0.05088 0.14129 0.05946 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196554 0.005398 20.159932 ( 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 0.001393 0.030154 23.373723 ( 0.0000, 0.0000, 0.0000) 9 O 3.192821 0.002077 22.764417 ( 0.0000, 0.0000, 0.0000) 10 O 1.247064 1.548259 21.410310 ( 0.0000, 0.0000, 0.0000) 11 O 5.140780 1.549161 21.412587 ( 0.0000, 0.0000, 0.0000) 12 O 0.004854 0.016233 25.715370 ( 0.0000, 0.0000, 0.0000) 13 O 4.415877 1.589256 24.676827 ( 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 3.194689 3.107628 20.172772 ( 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 0.003943 3.047085 23.330055 ( 0.0000, 0.0000, 0.0000) 23 O 3.191278 3.115787 22.695880 ( 0.0000, 0.0000, 0.0000) 24 O 1.238544 4.669033 21.417749 ( 0.0000, 0.0000, 0.0000) 25 O 5.151208 4.668581 21.419711 ( 0.0000, 0.0000, 0.0000) 26 O 0.002432 3.006525 25.870608 ( 0.0000, 0.0000, 0.0000) 27 O 4.415377 4.654903 24.668354 ( 0.0000, 0.0000, 0.0000) 28 O 1.971748 4.676166 24.706900 ( 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 3.195994 6.227427 20.170905 ( 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 -0.002762 6.325561 23.368561 ( 0.0000, 0.0000, 0.0000) 38 O 3.194460 6.231687 22.564934 ( 0.0000, 0.0000, 0.0000) 39 O 1.235869 7.788654 21.411182 ( 0.0000, 0.0000, 0.0000) 40 O 5.153327 7.789759 21.413935 ( 0.0000, 0.0000, 0.0000) 41 O -0.085383 6.201034 25.997176 ( 0.0000, 0.0000, 0.0000) 42 O 4.418832 7.760463 24.713207 ( 0.0000, 0.0000, 0.0000) 43 O 1.980571 7.744713 24.736948 ( 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 -0.003350 0.005819 21.414384 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192400 1.551763 21.478333 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200474 -0.033878 24.912316 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003532 1.623997 24.690938 ( 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 -0.003079 3.107012 21.422354 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194235 4.644974 21.441106 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198950 3.180668 24.965375 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003049 6.224733 21.441977 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194490 7.817357 21.450260 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003693 7.777817 24.653929 ( 0.0000, 0.0000, 0.0000) 69 O 3.189542 3.072857 26.642786 ( 0.0000, 0.0000, 0.0000) 70 O 3.181958 0.077718 26.602320 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.205943 6.197255 24.510288 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003198 4.622354 24.668892 ( 0.0000, 0.0000, 2.8000) 73 O 1.984450 1.588437 24.664105 ( 0.0000, 0.0000, 0.0000) 74 H 0.704168 6.125069 26.563346 ( 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 03:31:52 -2.96 +inf -527.578597 3 1 +4.2349 iter: 2 03:32:51 -3.11 -2.94 -528.953485 3 1 +2.4070 iter: 3 03:33:51 -3.06 -2.07 -527.540432 3 1 +3.8300 iter: 4 03:34:50 -3.73 -2.86 -527.559912 3 1 +4.0307 iter: 5 03:35:49 -4.24 -3.34 -527.565837 3 1 +4.0801 iter: 6 03:36:48 -4.63 -3.51 -527.565032 3 1 +4.0970 iter: 7 03:37:47 -5.07 -3.53 -527.567384 2 1 +4.0668 iter: 8 03:38:46 -5.54 -3.74 -527.566051 2 1 +4.0792 iter: 9 03:39:46 -5.52 -3.78 -527.567003 2 1 +4.0732 iter: 10 03:40:45 -5.38 -3.98 -527.567196 2 1 +4.0622 iter: 11 03:41:45 -5.71 -4.00 -527.566338 2 1 +4.0906 iter: 12 03:42:44 -6.02 -3.86 -527.567133 2 1 +4.0805 iter: 13 03:43:43 -6.47 -4.36 -527.567162 2 1 +4.0807 iter: 14 03:44:43 -6.67 -4.31 -527.567316 2 1 +4.0799 iter: 15 03:45:43 -6.87 -4.43 -527.567832 2 1 +4.0761 iter: 16 03:46:42 -7.12 -4.53 -527.567528 2 1 +4.0796 iter: 17 03:47:42 -7.14 -4.51 -527.567871 2 1 +4.0794 iter: 18 03:48:41 -6.94 -4.59 -527.568344 2 1 +4.0738 iter: 19 03:49:41 -6.91 -4.45 -527.568122 2 1 +4.0801 iter: 20 03:50:40 -7.04 -4.63 -527.568443 2 1 +4.0794 iter: 21 03:51:39 -7.04 -4.85 -527.568638 2 1 +4.0797 iter: 22 03:52:38 -7.09 -4.87 -527.568661 2 1 +4.0809 iter: 23 03:53:37 -7.10 -4.85 -527.568997 2 1 +4.0801 iter: 24 03:54:36 -6.94 -4.98 -527.569294 2 1 +4.0783 iter: 25 03:55:36 -7.14 -4.81 -527.569145 2 1 +4.0816 iter: 26 03:56:35 -7.20 -4.84 -527.569342 1 1 +4.0817 iter: 27 03:57:35 -6.97 -4.97 -527.569645 2 1 +4.0815 iter: 28 03:58:34 -6.78 -5.02 -527.569821 2 1 +4.0820 iter: 29 03:59:33 -6.79 -5.01 -527.570070 2 1 +4.0815 iter: 30 04:00:33 -7.16 -5.11 -527.570096 2 1 +4.0813 iter: 31 04:01:32 -7.16 -5.08 -527.570504 2 1 +4.0769 iter: 32 04:02:32 -7.36 -4.57 -527.570259 2 1 +4.0800 iter: 33 04:03:31 -6.86 -5.06 -527.570616 2 1 +4.0808 iter: 34 04:04:30 -6.76 -5.10 -527.570804 2 1 +4.0808 iter: 35 04:05:29 -6.93 -5.08 -527.570561 2 1 +4.0816 iter: 36 04:06:28 -7.50 -5.03 -527.570503 2 1 +4.0818 Converged after 36 iterations. Dipole moment: (-55.727744, -55.809165, -0.209621) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.082536) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002510) 1 O ( 0.000000, 0.000000, 0.025602) 2 O ( 0.000000, 0.000000, -0.012809) 3 O ( 0.000000, 0.000000, -0.012807) 4 O ( 0.000000, 0.000000, -0.018085) 5 O ( 0.000000, 0.000000, 0.008615) 6 O ( 0.000000, 0.000000, -0.000604) 7 O ( 0.000000, 0.000000, -0.000677) 8 O ( 0.000000, 0.000000, -0.031912) 9 O ( 0.000000, 0.000000, -0.018304) 10 O ( 0.000000, 0.000000, 0.000631) 11 O ( 0.000000, 0.000000, 0.000543) 12 O ( 0.000000, 0.000000, 0.027950) 13 O ( 0.000000, 0.000000, 0.006866) 14 O ( 0.000000, 0.000000, -0.005394) 15 O ( 0.000000, 0.000000, 0.023578) 16 O ( 0.000000, 0.000000, -0.012995) 17 O ( 0.000000, 0.000000, -0.012960) 18 O ( 0.000000, 0.000000, -0.008003) 19 O ( 0.000000, 0.000000, -0.000632) 20 O ( 0.000000, 0.000000, -0.000905) 21 O ( 0.000000, 0.000000, -0.000971) 22 O ( 0.000000, 0.000000, 0.039533) 23 O ( 0.000000, 0.000000, -0.007628) 24 O ( 0.000000, 0.000000, -0.000680) 25 O ( 0.000000, 0.000000, -0.000429) 26 O ( 0.000000, 0.000000, 0.209526) 27 O ( 0.000000, 0.000000, 0.038122) 28 O ( 0.000000, 0.000000, 0.041465) 29 O ( 0.000000, 0.000000, -0.005972) 30 O ( 0.000000, 0.000000, 0.021890) 31 O ( 0.000000, 0.000000, -0.012716) 32 O ( 0.000000, 0.000000, -0.012709) 33 O ( 0.000000, 0.000000, -0.006817) 34 O ( 0.000000, 0.000000, -0.000487) 35 O ( 0.000000, 0.000000, -0.000843) 36 O ( 0.000000, 0.000000, -0.000926) 37 O ( 0.000000, 0.000000, 0.019683) 38 O ( 0.000000, 0.000000, 0.043274) 39 O ( 0.000000, 0.000000, 0.001154) 40 O ( 0.000000, 0.000000, 0.001494) 41 O ( 0.000000, 0.000000, 0.051189) 42 O ( 0.000000, 0.000000, 0.028194) 43 O ( 0.000000, 0.000000, 0.027100) 44 O ( 0.000000, 0.000000, 0.141621) 45 O ( 0.000000, 0.000000, 0.138450) 46 O ( 0.000000, 0.000000, 0.139518) 47 Ru ( 0.000000, 0.000000, -0.182075) 48 Ru ( 0.000000, 0.000000, 0.578334) 49 Ru ( 0.000000, 0.000000, -0.062380) 50 Ru ( 0.000000, 0.000000, 0.050095) 51 Ru ( 0.000000, 0.000000, 0.013950) 52 Ru ( 0.000000, 0.000000, -0.085823) 53 Ru ( 0.000000, 0.000000, 0.006609) 54 Ru ( 0.000000, 0.000000, 0.519964) 55 Ru ( 0.000000, 0.000000, -0.202888) 56 Ru ( 0.000000, 0.000000, 0.562261) 57 Ru ( 0.000000, 0.000000, -0.074386) 58 Ru ( 0.000000, 0.000000, 0.043368) 59 Ru ( 0.000000, 0.000000, -0.147449) 60 Ru ( 0.000000, 0.000000, -0.072700) 61 Ru ( 0.000000, 0.000000, -0.019831) 62 Ru ( 0.000000, 0.000000, -0.198439) 63 Ru ( 0.000000, 0.000000, 0.578375) 64 Ru ( 0.000000, 0.000000, -0.065808) 65 Ru ( 0.000000, 0.000000, 0.016237) 66 Ru ( 0.000000, 0.000000, 0.014458) 67 Ru ( 0.000000, 0.000000, -0.184649) 68 Ru ( 0.000000, 0.000000, -0.204899) 69 O ( 0.000000, 0.000000, -0.030967) 70 O ( 0.000000, 0.000000, -0.003626) 71 Ni ( 0.000000, 0.000000, 1.002875) 72 Ni ( 0.000000, 0.000000, 1.021437) 73 O ( 0.000000, 0.000000, 0.007216) 74 H ( 0.000000, 0.000000, -0.000563) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +398.806377 Potential: -557.652856 External: +0.000000 XC: -392.073314 Entropy (-ST): -1.562073 Local: +24.130326 -------------------------- Free energy: -528.351540 Extrapolated: -527.570503 Dipole-layer corrected work functions: 5.649838, 6.285809 eV Spin contamination: 2.007310 electrons Fermi level: -5.96782 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15214 0.28777 -5.92647 0.13269 0 341 -6.09160 0.25839 -5.91037 0.12006 0 342 -6.03459 0.22033 -5.84149 0.07347 0 343 -6.01604 0.20608 -5.83913 0.07213 1 340 -6.16071 0.29104 -5.97776 0.17494 1 341 -6.11552 0.27137 -5.90072 0.11275 1 342 -6.09292 0.25915 -5.83987 0.07254 1 343 -6.05818 0.23723 -5.77350 0.04176 No gap Forces in eV/Ang: 0 O -0.00062 -0.01810 -0.30695 1 O 0.00004 -0.00681 0.45524 2 O -0.46800 -0.00106 -0.66779 3 O 0.46826 -0.00095 -0.66761 4 O 0.00088 -0.02735 -0.00536 5 O -0.00920 0.05707 0.23737 6 O -0.00646 0.00716 -0.06020 7 O 0.00492 0.00618 -0.06575 8 O 0.00372 -0.09523 -0.08568 9 O 0.00277 -0.00369 -0.00845 10 O 0.00795 -0.03445 -0.03139 11 O -0.00722 -0.03579 -0.04160 12 O 0.01357 0.04515 -0.01148 13 O -0.04282 -0.01359 -0.03036 14 O 0.00046 0.01536 -0.35583 15 O 0.00147 0.01214 0.43763 16 O -0.46058 -0.00367 -0.66780 17 O 0.46064 -0.00362 -0.66753 18 O -0.00531 0.02164 0.00379 19 O -0.01012 -0.05020 0.43637 20 O -0.05216 0.00525 -0.03420 21 O 0.05055 0.00715 -0.03989 22 O -0.00173 -0.04255 0.00713 23 O 0.01260 0.00114 -0.01893 24 O 0.00393 -0.00632 0.01444 25 O 0.00217 -0.00905 0.01438 26 O 0.02947 -0.07175 0.10156 27 O -0.04047 0.01595 0.01254 28 O 0.02485 0.01503 -0.00403 29 O -0.00135 0.02141 -0.35468 30 O 0.00054 -0.01819 0.41481 31 O -0.47362 0.00526 -0.66717 32 O 0.47437 0.00511 -0.66690 33 O 0.00065 -0.00624 0.00204 34 O -0.00983 0.10663 0.44399 35 O -0.04027 -0.00433 -0.06121 36 O 0.03939 -0.00406 -0.06479 37 O 0.00373 -0.06200 0.01462 38 O 0.00260 -0.02069 0.00225 39 O -0.01277 -0.01477 -0.02176 40 O 0.00972 -0.01568 -0.02099 41 O 0.01400 0.06821 -0.00245 42 O -0.01825 -0.02911 -0.01357 43 O 0.02573 -0.01961 -0.03397 44 O 0.00044 0.00093 1.51029 45 O 0.00004 -0.00235 1.50704 46 O 0.00019 0.00140 1.51560 47 Ru -0.00028 -0.00544 1.64387 48 Ru -0.00104 0.01390 -2.45845 49 Ru 0.00076 0.03359 0.28332 50 Ru 0.00297 0.01971 -0.37423 51 Ru -0.00035 -0.01464 -0.05614 52 Ru -0.00216 -0.00454 -0.02241 53 Ru 0.01115 -0.02118 0.01740 54 Ru 0.00255 0.13614 0.11749 55 Ru -0.00004 0.00058 1.64960 56 Ru -0.00051 0.00357 -2.43633 57 Ru -0.00443 -0.04809 0.35850 58 Ru 0.00413 0.01938 -0.36100 59 Ru 0.00281 -0.05680 0.02033 60 Ru 0.00092 -0.00551 -0.00278 61 Ru -0.00575 0.03910 0.04782 62 Ru -0.00025 0.00385 1.65313 63 Ru -0.00162 -0.01625 -2.45893 64 Ru -0.00190 0.05731 0.40432 65 Ru 0.00486 -0.08159 -0.31249 66 Ru -0.00021 0.02173 0.00565 67 Ru -0.00298 0.00139 -0.00330 68 Ru -0.00494 -0.06754 0.02382 69 O 0.00122 -0.00278 0.05016 70 O 0.00140 0.01549 0.02441 71 Ni -0.01267 -0.01229 0.01394 72 Ni -0.01280 -0.02304 0.05271 73 O 0.04930 -0.00125 -0.01362 74 H 0.02492 0.13708 0.04628 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.196534 0.004291 20.159539 ( 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 0.001446 0.025670 23.369720 ( 0.0000, 0.0000, 0.0000) 9 O 3.192604 0.002029 22.763422 ( 0.0000, 0.0000, 0.0000) 10 O 1.248448 1.544465 21.407983 ( 0.0000, 0.0000, 0.0000) 11 O 5.138790 1.545332 21.409813 ( 0.0000, 0.0000, 0.0000) 12 O 0.005236 0.020216 25.714133 ( 0.0000, 0.0000, 0.0000) 13 O 4.414018 1.589122 24.674630 ( 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 3.194209 3.108337 20.173402 ( 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 0.004826 3.037727 23.331063 ( 0.0000, 0.0000, 0.0000) 23 O 3.192296 3.116076 22.692611 ( 0.0000, 0.0000, 0.0000) 24 O 1.236774 4.667796 21.418953 ( 0.0000, 0.0000, 0.0000) 25 O 5.153050 4.667152 21.421061 ( 0.0000, 0.0000, 0.0000) 26 O 0.003437 3.000737 25.881557 ( 0.0000, 0.0000, 0.0000) 27 O 4.413356 4.656181 24.670073 ( 0.0000, 0.0000, 0.0000) 28 O 1.973202 4.677406 24.707329 ( 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 3.195908 6.227394 20.170775 ( 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 -0.002470 6.329539 23.368733 ( 0.0000, 0.0000, 0.0000) 38 O 3.194450 6.231354 22.562026 ( 0.0000, 0.0000, 0.0000) 39 O 1.235962 7.788820 21.409074 ( 0.0000, 0.0000, 0.0000) 40 O 5.152968 7.789990 21.411858 ( 0.0000, 0.0000, 0.0000) 41 O -0.086009 6.212076 26.003584 ( 0.0000, 0.0000, 0.0000) 42 O 4.417659 7.760967 24.712993 ( 0.0000, 0.0000, 0.0000) 43 O 1.981628 7.746366 24.735173 ( 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 -0.003623 0.004912 21.411604 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192460 1.550550 21.476483 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200906 -0.033035 24.914385 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003421 1.624169 24.693123 ( 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 -0.002973 3.105045 21.418923 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194284 4.644135 21.442756 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198736 3.178668 24.968464 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003100 6.224435 21.440676 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194484 7.818732 21.451563 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.004521 7.778912 24.651679 ( 0.0000, 0.0000, 0.0000) 69 O 3.190198 3.071165 26.646037 ( 0.0000, 0.0000, 0.0000) 70 O 3.182792 0.078547 26.604312 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.205391 6.192716 24.509402 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.004425 4.618016 24.676266 ( 0.0000, 0.0000, 2.8000) 73 O 1.986817 1.588722 24.663296 ( 0.0000, 0.0000, 0.0000) 74 H 0.706416 6.135273 26.566715 ( 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 04:08:41 -2.69 +inf -527.631635 3 1 +4.3709 iter: 2 04:09:41 -2.68 -2.72 -532.156505 4 1 +2.2688 iter: 3 04:10:40 -2.62 -1.80 -527.508883 3 1 +3.7072 iter: 4 04:11:39 -3.29 -2.80 -527.566950 3 1 +3.9984 iter: 5 04:12:38 -3.81 -3.20 -527.577433 3 1 +4.1272 iter: 6 04:13:37 -4.20 -3.35 -527.578949 3 1 +4.1495 iter: 7 04:14:36 -4.65 -3.41 -527.581778 2 1 +4.0911 iter: 8 04:15:35 -5.21 -3.55 -527.579301 2 1 +4.1113 iter: 9 04:16:35 -5.22 -3.67 -527.578843 2 1 +4.1524 iter: 10 04:17:33 -5.22 -3.56 -527.580080 2 1 +4.1066 iter: 11 04:18:32 -5.46 -3.79 -527.579524 2 1 +4.1239 iter: 12 04:19:32 -5.77 -3.80 -527.578226 3 1 +4.1414 iter: 13 04:20:31 -5.98 -3.76 -527.580162 2 1 +4.1188 iter: 14 04:21:30 -6.07 -4.15 -527.579460 2 1 +4.1281 iter: 15 04:22:29 -6.27 -4.04 -527.579602 2 1 +4.1319 iter: 16 04:23:28 -6.60 -4.06 -527.580445 2 1 +4.1185 iter: 17 04:24:27 -6.92 -4.36 -527.580185 2 1 +4.1247 iter: 18 04:25:26 -7.14 -4.24 -527.580079 2 1 +4.1262 iter: 19 04:26:25 -6.91 -4.30 -527.580666 2 1 +4.1233 iter: 20 04:27:24 -6.89 -4.61 -527.580886 2 1 +4.1219 iter: 21 04:28:23 -6.96 -4.70 -527.580921 2 1 +4.1236 iter: 22 04:29:23 -6.94 -4.78 -527.581412 2 1 +4.1187 iter: 23 04:30:23 -7.29 -4.54 -527.581194 2 1 +4.1228 iter: 24 04:31:22 -7.50 -4.81 -527.581268 2 1 +4.1227 Converged after 24 iterations. Dipole moment: (-55.821425, -55.731374, -0.211278) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.120704) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002557) 1 O ( 0.000000, 0.000000, 0.025538) 2 O ( 0.000000, 0.000000, -0.012707) 3 O ( 0.000000, 0.000000, -0.012704) 4 O ( 0.000000, 0.000000, -0.018230) 5 O ( 0.000000, 0.000000, 0.008836) 6 O ( 0.000000, 0.000000, -0.000633) 7 O ( 0.000000, 0.000000, -0.000705) 8 O ( 0.000000, 0.000000, -0.033734) 9 O ( 0.000000, 0.000000, -0.019303) 10 O ( 0.000000, 0.000000, 0.000596) 11 O ( 0.000000, 0.000000, 0.000494) 12 O ( 0.000000, 0.000000, 0.025590) 13 O ( 0.000000, 0.000000, 0.007008) 14 O ( 0.000000, 0.000000, -0.005443) 15 O ( 0.000000, 0.000000, 0.023467) 16 O ( 0.000000, 0.000000, -0.013010) 17 O ( 0.000000, 0.000000, -0.012973) 18 O ( 0.000000, 0.000000, -0.007782) 19 O ( 0.000000, 0.000000, -0.000857) 20 O ( 0.000000, 0.000000, -0.000919) 21 O ( 0.000000, 0.000000, -0.000976) 22 O ( 0.000000, 0.000000, 0.042666) 23 O ( 0.000000, 0.000000, -0.007980) 24 O ( 0.000000, 0.000000, -0.000436) 25 O ( 0.000000, 0.000000, -0.000169) 26 O ( 0.000000, 0.000000, 0.225898) 27 O ( 0.000000, 0.000000, 0.038790) 28 O ( 0.000000, 0.000000, 0.041976) 29 O ( 0.000000, 0.000000, -0.006192) 30 O ( 0.000000, 0.000000, 0.021789) 31 O ( 0.000000, 0.000000, -0.012765) 32 O ( 0.000000, 0.000000, -0.012760) 33 O ( 0.000000, 0.000000, -0.006558) 34 O ( 0.000000, 0.000000, -0.000449) 35 O ( 0.000000, 0.000000, -0.000827) 36 O ( 0.000000, 0.000000, -0.000914) 37 O ( 0.000000, 0.000000, 0.018075) 38 O ( 0.000000, 0.000000, 0.042385) 39 O ( 0.000000, 0.000000, 0.001282) 40 O ( 0.000000, 0.000000, 0.001607) 41 O ( 0.000000, 0.000000, 0.051892) 42 O ( 0.000000, 0.000000, 0.026398) 43 O ( 0.000000, 0.000000, 0.025137) 44 O ( 0.000000, 0.000000, 0.141417) 45 O ( 0.000000, 0.000000, 0.138091) 46 O ( 0.000000, 0.000000, 0.139380) 47 Ru ( 0.000000, 0.000000, -0.181384) 48 Ru ( 0.000000, 0.000000, 0.577185) 49 Ru ( 0.000000, 0.000000, -0.061950) 50 Ru ( 0.000000, 0.000000, 0.052784) 51 Ru ( 0.000000, 0.000000, 0.010024) 52 Ru ( 0.000000, 0.000000, -0.079994) 53 Ru ( 0.000000, 0.000000, 0.012754) 54 Ru ( 0.000000, 0.000000, 0.568603) 55 Ru ( 0.000000, 0.000000, -0.202257) 56 Ru ( 0.000000, 0.000000, 0.561737) 57 Ru ( 0.000000, 0.000000, -0.074694) 58 Ru ( 0.000000, 0.000000, 0.042974) 59 Ru ( 0.000000, 0.000000, -0.152624) 60 Ru ( 0.000000, 0.000000, -0.078366) 61 Ru ( 0.000000, 0.000000, -0.021047) 62 Ru ( 0.000000, 0.000000, -0.200985) 63 Ru ( 0.000000, 0.000000, 0.578245) 64 Ru ( 0.000000, 0.000000, -0.065104) 65 Ru ( 0.000000, 0.000000, 0.012797) 66 Ru ( 0.000000, 0.000000, 0.033053) 67 Ru ( 0.000000, 0.000000, -0.188227) 68 Ru ( 0.000000, 0.000000, -0.261485) 69 O ( 0.000000, 0.000000, -0.031522) 70 O ( 0.000000, 0.000000, -0.000365) 71 Ni ( 0.000000, 0.000000, 0.996498) 72 Ni ( 0.000000, 0.000000, 1.048690) 73 O ( 0.000000, 0.000000, 0.007333) 74 H ( 0.000000, 0.000000, -0.000637) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +399.059249 Potential: -557.887248 External: +0.000000 XC: -392.107806 Entropy (-ST): -1.552165 Local: +24.130620 -------------------------- Free energy: -528.357351 Extrapolated: -527.581268 Dipole-layer corrected work functions: 5.649921, 6.290919 eV Spin contamination: 2.073166 electrons Fermi level: -5.97042 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15658 0.28849 -5.92877 0.13245 0 341 -6.09462 0.25864 -5.91526 0.12183 0 342 -6.05063 0.23014 -5.84399 0.07341 0 343 -6.02360 0.20997 -5.84084 0.07162 1 340 -6.16941 0.29324 -5.98008 0.17471 1 341 -6.12332 0.27395 -5.90322 0.11268 1 342 -6.10597 0.26501 -5.84237 0.07249 1 343 -6.05948 0.23634 -5.77014 0.03964 No gap Forces in eV/Ang: 0 O -0.00060 -0.01765 -0.30522 1 O 0.00004 -0.00580 0.45787 2 O -0.46790 -0.00116 -0.66782 3 O 0.46819 -0.00104 -0.66763 4 O 0.00079 -0.02138 -0.01076 5 O -0.01003 0.05474 0.21353 6 O -0.00734 0.00746 -0.05706 7 O 0.00568 0.00628 -0.06308 8 O 0.00294 -0.04062 -0.05782 9 O 0.00832 -0.00507 0.00518 10 O 0.00543 -0.00655 -0.04167 11 O 0.00095 -0.00757 -0.05053 12 O 0.01936 0.01000 -0.02633 13 O -0.01643 -0.01636 -0.02022 14 O 0.00047 0.01592 -0.35627 15 O 0.00179 0.01195 0.43814 16 O -0.46041 -0.00358 -0.66769 17 O 0.46049 -0.00351 -0.66738 18 O -0.00425 0.01183 -0.00104 19 O -0.01032 -0.04638 0.42201 20 O -0.05253 0.00536 -0.03350 21 O 0.05084 0.00750 -0.03974 22 O -0.00283 0.04492 -0.02915 23 O 0.00878 -0.01698 -0.00132 24 O 0.02576 -0.00140 0.00513 25 O -0.02093 -0.00425 0.00316 26 O 0.00528 -0.08123 0.06637 27 O 0.00141 -0.03954 0.01439 28 O -0.01032 -0.04844 0.01496 29 O -0.00132 0.02023 -0.35325 30 O 0.00059 -0.01845 0.41469 31 O -0.47362 0.00519 -0.66728 32 O 0.47441 0.00503 -0.66703 33 O 0.00113 -0.00945 0.00207 34 O -0.01016 0.09816 0.43900 35 O -0.03975 -0.00547 -0.06138 36 O 0.03886 -0.00515 -0.06516 37 O 0.00346 -0.08670 0.00117 38 O 0.00605 -0.02126 0.06907 39 O -0.01711 -0.02816 -0.01396 40 O 0.01597 -0.03091 -0.01682 41 O 0.02897 0.03113 -0.04556 42 O -0.00728 -0.04100 -0.01692 43 O 0.01801 -0.04117 -0.02733 44 O 0.00045 0.00109 1.51082 45 O 0.00003 -0.00236 1.50710 46 O 0.00021 0.00133 1.51562 47 Ru -0.00031 -0.00544 1.64325 48 Ru -0.00113 0.01467 -2.45809 49 Ru 0.00090 0.02790 0.27622 50 Ru 0.00325 0.01536 -0.38608 51 Ru 0.00386 -0.02449 -0.03172 52 Ru -0.00726 0.00148 0.00013 53 Ru 0.00760 -0.05134 0.01827 54 Ru 0.01085 0.16710 0.11643 55 Ru -0.00006 0.00044 1.64927 56 Ru -0.00054 0.00350 -2.43638 57 Ru -0.00578 -0.04575 0.35954 58 Ru 0.00408 0.02395 -0.36444 59 Ru 0.00165 -0.10194 0.08454 60 Ru 0.00060 0.01484 -0.05703 61 Ru -0.00534 0.08660 0.06066 62 Ru -0.00023 0.00399 1.65167 63 Ru -0.00170 -0.01717 -2.45986 64 Ru -0.00217 0.06021 0.41437 65 Ru 0.00506 -0.08080 -0.31864 66 Ru 0.00075 0.03420 0.02300 67 Ru -0.00741 -0.02437 -0.04332 68 Ru -0.02570 -0.05970 0.08160 69 O -0.00251 0.00226 0.03893 70 O -0.00558 0.01233 0.00516 71 Ni -0.00819 0.08305 0.01017 72 Ni -0.00588 0.04640 0.03973 73 O 0.01939 -0.00841 -0.00975 74 H -0.00664 0.14103 0.03107 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.196528 0.003322 20.159030 ( 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 0.001509 0.022442 23.366370 ( 0.0000, 0.0000, 0.0000) 9 O 3.192597 0.001911 22.762899 ( 0.0000, 0.0000, 0.0000) 10 O 1.249463 1.541970 21.405733 ( 0.0000, 0.0000, 0.0000) 11 O 5.137475 1.542803 21.407160 ( 0.0000, 0.0000, 0.0000) 12 O 0.005780 0.022836 25.712753 ( 0.0000, 0.0000, 0.0000) 13 O 4.412674 1.588774 24.672933 ( 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 3.193830 3.108883 20.173761 ( 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 0.005407 3.032347 23.330985 ( 0.0000, 0.0000, 0.0000) 23 O 3.193090 3.115933 22.690421 ( 0.0000, 0.0000, 0.0000) 24 O 1.236044 4.666955 21.419791 ( 0.0000, 0.0000, 0.0000) 25 O 5.153885 4.666141 21.421969 ( 0.0000, 0.0000, 0.0000) 26 O 0.003981 2.995423 25.889582 ( 0.0000, 0.0000, 0.0000) 27 O 4.412376 4.655966 24.671437 ( 0.0000, 0.0000, 0.0000) 28 O 1.973752 4.677116 24.707949 ( 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 3.195865 6.227229 20.170691 ( 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 -0.002214 6.330967 23.368705 ( 0.0000, 0.0000, 0.0000) 38 O 3.194551 6.230862 22.561463 ( 0.0000, 0.0000, 0.0000) 39 O 1.235788 7.788480 21.407487 ( 0.0000, 0.0000, 0.0000) 40 O 5.152954 7.789646 21.410227 ( 0.0000, 0.0000, 0.0000) 41 O -0.086036 6.220064 26.006979 ( 0.0000, 0.0000, 0.0000) 42 O 4.416813 7.760761 24.712614 ( 0.0000, 0.0000, 0.0000) 43 O 1.982507 7.746872 24.733655 ( 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 -0.003728 0.003909 21.409481 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192363 1.549765 21.475400 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201289 -0.033368 24.915903 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003541 1.626992 24.696193 ( 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 -0.002890 3.101957 21.418158 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194317 4.643914 21.442740 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198529 3.178824 24.971323 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003121 6.224836 21.440203 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194351 7.819193 21.451578 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.004598 7.778860 24.651692 ( 0.0000, 0.0000, 0.0000) 69 O 3.190598 3.070035 26.648832 ( 0.0000, 0.0000, 0.0000) 70 O 3.183257 0.079258 26.605794 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.204952 6.191405 24.508824 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.005305 4.616248 24.681910 ( 0.0000, 0.0000, 2.8000) 73 O 1.988517 1.588717 24.662647 ( 0.0000, 0.0000, 0.0000) 74 H 0.707796 6.144152 26.569419 ( 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 04:33:36 -2.99 +inf -527.611515 3 1 +4.3732 iter: 2 04:34:35 -2.91 -2.84 -530.566618 3 1 +2.1614 iter: 3 04:35:35 -2.83 -1.89 -527.510970 3 1 +3.5788 iter: 4 04:36:34 -3.53 -3.18 -527.572470 3 1 +3.9645 iter: 5 04:37:33 -3.87 -3.49 -527.584240 3 1 +4.1273 iter: 6 04:38:32 -4.21 -3.46 -527.586254 3 1 +4.1646 iter: 7 04:39:31 -4.75 -3.59 -527.588793 2 1 +4.1362 iter: 8 04:40:30 -5.30 -3.76 -527.587665 2 1 +4.1417 iter: 9 04:41:29 -5.59 -3.87 -527.587297 2 1 +4.1615 iter: 10 04:42:28 -5.54 -3.88 -527.587523 2 1 +4.1570 iter: 11 04:43:27 -5.69 -4.03 -527.587616 2 1 +4.1559 iter: 12 04:44:26 -5.96 -4.19 -527.587111 2 1 +4.1753 iter: 13 04:45:25 -6.25 -3.83 -527.588739 2 1 +4.1504 iter: 14 04:46:24 -6.39 -4.17 -527.588280 2 1 +4.1568 iter: 15 04:47:23 -6.84 -4.24 -527.587971 2 1 +4.1596 iter: 16 04:48:23 -7.26 -4.34 -527.588130 2 1 +4.1610 iter: 17 04:49:22 -7.32 -4.32 -527.588480 2 1 +4.1573 iter: 18 04:50:22 -7.32 -4.60 -527.588348 2 1 +4.1614 iter: 19 04:51:21 -7.05 -4.41 -527.588835 2 1 +4.1593 iter: 20 04:52:19 -7.10 -4.76 -527.589078 2 1 +4.1576 iter: 21 04:53:18 -7.17 -4.74 -527.589053 2 1 +4.1580 iter: 22 04:54:17 -7.24 -4.96 -527.589134 2 1 +4.1602 iter: 23 04:55:16 -7.44 -4.95 -527.589335 2 1 +4.1586 Converged after 23 iterations. Dipole moment: (-55.912292, -55.549800, -0.210277) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.157354) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002631) 1 O ( 0.000000, 0.000000, 0.025530) 2 O ( 0.000000, 0.000000, -0.012691) 3 O ( 0.000000, 0.000000, -0.012689) 4 O ( 0.000000, 0.000000, -0.018347) 5 O ( 0.000000, 0.000000, 0.009084) 6 O ( 0.000000, 0.000000, -0.000637) 7 O ( 0.000000, 0.000000, -0.000712) 8 O ( 0.000000, 0.000000, -0.035601) 9 O ( 0.000000, 0.000000, -0.020164) 10 O ( 0.000000, 0.000000, 0.000589) 11 O ( 0.000000, 0.000000, 0.000473) 12 O ( 0.000000, 0.000000, 0.022796) 13 O ( 0.000000, 0.000000, 0.007183) 14 O ( 0.000000, 0.000000, -0.005510) 15 O ( 0.000000, 0.000000, 0.023405) 16 O ( 0.000000, 0.000000, -0.013082) 17 O ( 0.000000, 0.000000, -0.013044) 18 O ( 0.000000, 0.000000, -0.007569) 19 O ( 0.000000, 0.000000, -0.000981) 20 O ( 0.000000, 0.000000, -0.000932) 21 O ( 0.000000, 0.000000, -0.000981) 22 O ( 0.000000, 0.000000, 0.045280) 23 O ( 0.000000, 0.000000, -0.008248) 24 O ( 0.000000, 0.000000, -0.000169) 25 O ( 0.000000, 0.000000, 0.000097) 26 O ( 0.000000, 0.000000, 0.236985) 27 O ( 0.000000, 0.000000, 0.039568) 28 O ( 0.000000, 0.000000, 0.042656) 29 O ( 0.000000, 0.000000, -0.006415) 30 O ( 0.000000, 0.000000, 0.021731) 31 O ( 0.000000, 0.000000, -0.012891) 32 O ( 0.000000, 0.000000, -0.012887) 33 O ( 0.000000, 0.000000, -0.006409) 34 O ( 0.000000, 0.000000, -0.000396) 35 O ( 0.000000, 0.000000, -0.000814) 36 O ( 0.000000, 0.000000, -0.000905) 37 O ( 0.000000, 0.000000, 0.017398) 38 O ( 0.000000, 0.000000, 0.041944) 39 O ( 0.000000, 0.000000, 0.001469) 40 O ( 0.000000, 0.000000, 0.001778) 41 O ( 0.000000, 0.000000, 0.051769) 42 O ( 0.000000, 0.000000, 0.025088) 43 O ( 0.000000, 0.000000, 0.023742) 44 O ( 0.000000, 0.000000, 0.141589) 45 O ( 0.000000, 0.000000, 0.138100) 46 O ( 0.000000, 0.000000, 0.139594) 47 Ru ( 0.000000, 0.000000, -0.181319) 48 Ru ( 0.000000, 0.000000, 0.576978) 49 Ru ( 0.000000, 0.000000, -0.061628) 50 Ru ( 0.000000, 0.000000, 0.054494) 51 Ru ( 0.000000, 0.000000, 0.008776) 52 Ru ( 0.000000, 0.000000, -0.075423) 53 Ru ( 0.000000, 0.000000, 0.018168) 54 Ru ( 0.000000, 0.000000, 0.603993) 55 Ru ( 0.000000, 0.000000, -0.201698) 56 Ru ( 0.000000, 0.000000, 0.561960) 57 Ru ( 0.000000, 0.000000, -0.075097) 58 Ru ( 0.000000, 0.000000, 0.042770) 59 Ru ( 0.000000, 0.000000, -0.154364) 60 Ru ( 0.000000, 0.000000, -0.083593) 61 Ru ( 0.000000, 0.000000, -0.022010) 62 Ru ( 0.000000, 0.000000, -0.203600) 63 Ru ( 0.000000, 0.000000, 0.579037) 64 Ru ( 0.000000, 0.000000, -0.064687) 65 Ru ( 0.000000, 0.000000, 0.009697) 66 Ru ( 0.000000, 0.000000, 0.050147) 67 Ru ( 0.000000, 0.000000, -0.191591) 68 Ru ( 0.000000, 0.000000, -0.311175) 69 O ( 0.000000, 0.000000, -0.032269) 70 O ( 0.000000, 0.000000, 0.002515) 71 Ni ( 0.000000, 0.000000, 0.993759) 72 Ni ( 0.000000, 0.000000, 1.077643) 73 O ( 0.000000, 0.000000, 0.007489) 74 H ( 0.000000, 0.000000, -0.000697) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +399.344210 Potential: -558.131689 External: +0.000000 XC: -392.160165 Entropy (-ST): -1.544272 Local: +24.130444 -------------------------- Free energy: -528.361471 Extrapolated: -527.589335 Dipole-layer corrected work functions: 5.649823, 6.287785 eV Spin contamination: 2.134539 electrons Fermi level: -5.96880 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15572 0.28879 -5.92701 0.13233 0 341 -6.09350 0.25892 -5.91516 0.12301 0 342 -6.06003 0.23782 -5.84219 0.07331 0 343 -6.02487 0.21221 -5.83879 0.07138 1 340 -6.17498 0.29571 -5.97819 0.17448 1 341 -6.12861 0.27725 -5.90136 0.11250 1 342 -6.10823 0.26709 -5.84056 0.07238 1 343 -6.05716 0.23586 -5.76395 0.03807 No gap Forces in eV/Ang: 0 O -0.00058 -0.01774 -0.30508 1 O -0.00001 -0.00529 0.45856 2 O -0.46784 -0.00131 -0.66764 3 O 0.46814 -0.00119 -0.66742 4 O 0.00012 -0.01333 -0.01288 5 O -0.01021 0.05100 0.19522 6 O -0.00785 0.00807 -0.05531 7 O 0.00612 0.00668 -0.06158 8 O 0.00269 -0.01329 -0.02543 9 O 0.01063 -0.00874 0.00723 10 O 0.00568 0.01280 -0.04098 11 O 0.00360 0.01538 -0.04403 12 O 0.01760 -0.00755 -0.02374 13 O 0.00490 -0.00178 -0.00961 14 O 0.00048 0.01693 -0.35615 15 O 0.00202 0.01188 0.43704 16 O -0.46047 -0.00350 -0.66737 17 O 0.46056 -0.00342 -0.66702 18 O -0.00307 0.00342 -0.00893 19 O -0.01035 -0.04621 0.41930 20 O -0.05280 0.00525 -0.03339 21 O 0.05101 0.00761 -0.04020 22 O -0.00070 0.05643 -0.01994 23 O 0.00142 -0.02281 0.00481 24 O 0.02511 -0.00296 0.00587 25 O -0.02145 -0.00530 0.00237 26 O -0.00606 -0.04583 0.06239 27 O 0.02960 -0.04327 0.01502 28 O -0.03579 -0.05639 0.02184 29 O -0.00131 0.01819 -0.35256 30 O 0.00060 -0.01863 0.41327 31 O -0.47358 0.00519 -0.66714 32 O 0.47442 0.00503 -0.66687 33 O 0.00102 -0.01030 -0.00132 34 O -0.01053 0.09295 0.43627 35 O -0.03900 -0.00661 -0.06217 36 O 0.03810 -0.00624 -0.06603 37 O 0.00142 -0.09016 0.01527 38 O 0.00582 -0.01567 0.07426 39 O -0.01142 -0.03122 -0.00936 40 O 0.01312 -0.03551 -0.01503 41 O 0.04500 0.01674 -0.03324 42 O 0.00418 -0.03807 -0.01069 43 O 0.00253 -0.04581 -0.00879 44 O 0.00045 0.00108 1.51122 45 O 0.00001 -0.00210 1.50724 46 O 0.00023 0.00118 1.51568 47 Ru -0.00031 -0.00537 1.64273 48 Ru -0.00117 0.01530 -2.45748 49 Ru 0.00124 0.02444 0.27001 50 Ru 0.00323 0.01677 -0.39314 51 Ru 0.00387 -0.02478 -0.00420 52 Ru -0.00598 0.00237 0.01473 53 Ru 0.00240 -0.04827 0.01352 54 Ru 0.01380 0.08656 0.06376 55 Ru -0.00006 0.00028 1.64873 56 Ru -0.00059 0.00308 -2.43559 57 Ru -0.00673 -0.04483 0.35945 58 Ru 0.00401 0.02433 -0.36359 59 Ru 0.00000 -0.07537 0.08375 60 Ru 0.00148 0.01514 -0.05583 61 Ru -0.00477 0.06190 0.06390 62 Ru -0.00022 0.00408 1.65049 63 Ru -0.00179 -0.01745 -2.45965 64 Ru -0.00215 0.06186 0.41596 65 Ru 0.00507 -0.08039 -0.32413 66 Ru 0.00087 0.00440 0.02603 67 Ru -0.00686 -0.03723 -0.04361 68 Ru -0.02728 -0.01830 0.06073 69 O -0.00425 0.00630 0.03186 70 O -0.00919 0.00650 -0.01084 71 Ni -0.00525 0.10165 0.01318 72 Ni 0.00042 0.07298 0.01979 73 O -0.00423 0.00165 -0.00387 74 H -0.02823 0.14414 0.01260 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O 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 3.196505 0.001756 20.157909 ( 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 0.001644 0.017622 23.361157 ( 0.0000, 0.0000, 0.0000) 9 O 3.192811 0.001505 22.762262 ( 0.0000, 0.0000, 0.0000) 10 O 1.251133 1.538684 21.401485 ( 0.0000, 0.0000, 0.0000) 11 O 5.135556 1.539567 21.402341 ( 0.0000, 0.0000, 0.0000) 12 O 0.006901 0.026460 25.710070 ( 0.0000, 0.0000, 0.0000) 13 O 4.410963 1.588398 24.670300 ( 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 3.193201 3.109603 20.174008 ( 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 0.006342 3.024757 23.330472 ( 0.0000, 0.0000, 0.0000) 23 O 3.194230 3.115182 22.687159 ( 0.0000, 0.0000, 0.0000) 24 O 1.235369 4.665566 21.421212 ( 0.0000, 0.0000, 0.0000) 25 O 5.154774 4.664456 21.423426 ( 0.0000, 0.0000, 0.0000) 26 O 0.004505 2.986541 25.903016 ( 0.0000, 0.0000, 0.0000) 27 O 4.412043 4.654543 24.673885 ( 0.0000, 0.0000, 0.0000) 28 O 1.973350 4.675324 24.709456 ( 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 3.195812 6.226776 20.170475 ( 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 -0.001820 6.331649 23.369062 ( 0.0000, 0.0000, 0.0000) 38 O 3.194816 6.229938 22.562157 ( 0.0000, 0.0000, 0.0000) 39 O 1.235423 7.787333 21.404920 ( 0.0000, 0.0000, 0.0000) 40 O 5.153107 7.788393 21.407441 ( 0.0000, 0.0000, 0.0000) 41 O -0.085072 6.232921 26.011776 ( 0.0000, 0.0000, 0.0000) 42 O 4.415777 7.759906 24.711946 ( 0.0000, 0.0000, 0.0000) 43 O 1.983647 7.746878 24.731471 ( 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 -0.003819 0.001912 21.406603 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192112 1.548588 21.474264 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201845 -0.034730 24.918315 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004025 1.632037 24.701372 ( 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 -0.002796 3.096104 21.418529 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194400 4.643880 21.441662 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198142 3.179878 24.976852 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003142 6.225143 21.439988 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194025 7.819041 21.450730 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.004172 7.778984 24.652599 ( 0.0000, 0.0000, 0.0000) 69 O 3.191137 3.068413 26.653717 ( 0.0000, 0.0000, 0.0000) 70 O 3.183775 0.080375 26.607773 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.204251 6.191611 24.508092 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.006568 4.615497 24.690843 ( 0.0000, 0.0000, 2.8000) 73 O 1.990731 1.588830 24.661662 ( 0.0000, 0.0000, 0.0000) 74 H 0.709230 6.160581 26.573652 ( 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 04:57:29 -2.55 +inf -527.729217 3 1 +4.5599 iter: 2 04:58:28 -2.28 -2.51 -542.318754 3 1 +2.7504 iter: 3 04:59:28 -2.28 -1.55 -527.437236 3 1 +3.4996 iter: 4 05:00:27 -2.99 -2.99 -527.574820 3 1 +3.9571 iter: 5 05:01:26 -3.42 -3.29 -527.594017 2 1 +4.1486 iter: 6 05:02:25 -3.82 -3.34 -527.597293 3 1 +4.1868 iter: 7 05:03:24 -4.37 -3.42 -527.598762 3 1 +4.1729 iter: 8 05:04:23 -4.77 -3.56 -527.596241 2 1 +4.2134 iter: 9 05:05:23 -5.14 -3.56 -527.599581 2 1 +4.1917 iter: 10 05:06:23 -5.18 -3.65 -527.595715 3 1 +4.2269 iter: 11 05:07:22 -5.40 -3.65 -527.596847 2 1 +4.2236 iter: 12 05:08:21 -5.47 -3.84 -527.596715 3 1 +4.2128 iter: 13 05:09:20 -5.58 -3.84 -527.597453 3 1 +4.2131 iter: 14 05:10:20 -6.24 -4.25 -527.597535 2 1 +4.2142 iter: 15 05:11:19 -6.59 -4.31 -527.598105 2 1 +4.2071 iter: 16 05:12:18 -6.88 -4.21 -527.597018 2 1 +4.2229 iter: 17 05:13:17 -6.93 -4.08 -527.597809 2 1 +4.2187 iter: 18 05:14:16 -6.83 -4.41 -527.597900 2 1 +4.2171 iter: 19 05:15:15 -7.06 -4.45 -527.598062 2 1 +4.2186 iter: 20 05:16:15 -7.28 -4.55 -527.598123 2 1 +4.2202 iter: 21 05:17:14 -7.14 -4.64 -527.598633 2 1 +4.2153 iter: 22 05:18:13 -7.27 -4.47 -527.598136 2 1 +4.2220 iter: 23 05:19:13 -7.27 -4.57 -527.598662 2 1 +4.2193 iter: 24 05:20:12 -7.38 -4.73 -527.598646 2 1 +4.2190 iter: 25 05:21:12 -7.51 -4.69 -527.598796 2 1 +4.2195 Converged after 25 iterations. Dipole moment: (-56.108409, -55.135167, -0.206710) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.216915) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002635) 1 O ( 0.000000, 0.000000, 0.025543) 2 O ( 0.000000, 0.000000, -0.012502) 3 O ( 0.000000, 0.000000, -0.012498) 4 O ( 0.000000, 0.000000, -0.018529) 5 O ( 0.000000, 0.000000, 0.009195) 6 O ( 0.000000, 0.000000, -0.000621) 7 O ( 0.000000, 0.000000, -0.000702) 8 O ( 0.000000, 0.000000, -0.037004) 9 O ( 0.000000, 0.000000, -0.020813) 10 O ( 0.000000, 0.000000, 0.000559) 11 O ( 0.000000, 0.000000, 0.000406) 12 O ( 0.000000, 0.000000, 0.019835) 13 O ( 0.000000, 0.000000, 0.007456) 14 O ( 0.000000, 0.000000, -0.005404) 15 O ( 0.000000, 0.000000, 0.023366) 16 O ( 0.000000, 0.000000, -0.012952) 17 O ( 0.000000, 0.000000, -0.012913) 18 O ( 0.000000, 0.000000, -0.007366) 19 O ( 0.000000, 0.000000, -0.001045) 20 O ( 0.000000, 0.000000, -0.000941) 21 O ( 0.000000, 0.000000, -0.000982) 22 O ( 0.000000, 0.000000, 0.048096) 23 O ( 0.000000, 0.000000, -0.008683) 24 O ( 0.000000, 0.000000, 0.000154) 25 O ( 0.000000, 0.000000, 0.000406) 26 O ( 0.000000, 0.000000, 0.245931) 27 O ( 0.000000, 0.000000, 0.040889) 28 O ( 0.000000, 0.000000, 0.043904) 29 O ( 0.000000, 0.000000, -0.006453) 30 O ( 0.000000, 0.000000, 0.021686) 31 O ( 0.000000, 0.000000, -0.012837) 32 O ( 0.000000, 0.000000, -0.012834) 33 O ( 0.000000, 0.000000, -0.006287) 34 O ( 0.000000, 0.000000, -0.000323) 35 O ( 0.000000, 0.000000, -0.000797) 36 O ( 0.000000, 0.000000, -0.000898) 37 O ( 0.000000, 0.000000, 0.017694) 38 O ( 0.000000, 0.000000, 0.042135) 39 O ( 0.000000, 0.000000, 0.001686) 40 O ( 0.000000, 0.000000, 0.001980) 41 O ( 0.000000, 0.000000, 0.051747) 42 O ( 0.000000, 0.000000, 0.024511) 43 O ( 0.000000, 0.000000, 0.023221) 44 O ( 0.000000, 0.000000, 0.141251) 45 O ( 0.000000, 0.000000, 0.137646) 46 O ( 0.000000, 0.000000, 0.139314) 47 Ru ( 0.000000, 0.000000, -0.179348) 48 Ru ( 0.000000, 0.000000, 0.575083) 49 Ru ( 0.000000, 0.000000, -0.060716) 50 Ru ( 0.000000, 0.000000, 0.055090) 51 Ru ( 0.000000, 0.000000, 0.009412) 52 Ru ( 0.000000, 0.000000, -0.072460) 53 Ru ( 0.000000, 0.000000, 0.022198) 54 Ru ( 0.000000, 0.000000, 0.629894) 55 Ru ( 0.000000, 0.000000, -0.198507) 56 Ru ( 0.000000, 0.000000, 0.560305) 57 Ru ( 0.000000, 0.000000, -0.075063) 58 Ru ( 0.000000, 0.000000, 0.042448) 59 Ru ( 0.000000, 0.000000, -0.151140) 60 Ru ( 0.000000, 0.000000, -0.087970) 61 Ru ( 0.000000, 0.000000, -0.021990) 62 Ru ( 0.000000, 0.000000, -0.203499) 63 Ru ( 0.000000, 0.000000, 0.578086) 64 Ru ( 0.000000, 0.000000, -0.063943) 65 Ru ( 0.000000, 0.000000, 0.006775) 66 Ru ( 0.000000, 0.000000, 0.066116) 67 Ru ( 0.000000, 0.000000, -0.194363) 68 Ru ( 0.000000, 0.000000, -0.349647) 69 O ( 0.000000, 0.000000, -0.032770) 70 O ( 0.000000, 0.000000, 0.004554) 71 Ni ( 0.000000, 0.000000, 0.997829) 72 Ni ( 0.000000, 0.000000, 1.112317) 73 O ( 0.000000, 0.000000, 0.007744) 74 H ( 0.000000, 0.000000, -0.000746) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +399.694134 Potential: -558.432582 External: +0.000000 XC: -392.219793 Entropy (-ST): -1.535195 Local: +24.127042 -------------------------- Free energy: -528.366394 Extrapolated: -527.598796 Dipole-layer corrected work functions: 5.650147, 6.277289 eV Spin contamination: 2.172236 electrons Fermi level: -5.96372 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15122 0.28901 -5.92137 0.13189 0 341 -6.09028 0.26000 -5.91144 0.12407 0 342 -6.06914 0.24719 -5.83704 0.07327 0 343 -6.02318 0.21481 -5.83326 0.07113 1 340 -6.18352 0.30002 -5.97230 0.17381 1 341 -6.13168 0.28095 -5.89538 0.11183 1 342 -6.10541 0.26828 -5.83544 0.07236 1 343 -6.05111 0.23518 -5.75304 0.03615 No gap Forces in eV/Ang: 0 O -0.00056 -0.01837 -0.30520 1 O -0.00012 -0.00472 0.45822 2 O -0.46775 -0.00175 -0.66826 3 O 0.46806 -0.00165 -0.66798 4 O -0.00114 -0.00061 -0.00713 5 O -0.01005 0.04344 0.16675 6 O -0.00825 0.00883 -0.05330 7 O 0.00637 0.00707 -0.05998 8 O -0.00047 0.01902 0.03355 9 O 0.01134 -0.01343 0.00658 10 O 0.00277 0.03074 -0.02819 11 O 0.02113 0.03696 -0.01794 12 O 0.00812 -0.03741 -0.00266 13 O 0.03396 0.01958 0.01204 14 O 0.00051 0.01822 -0.35616 15 O 0.00240 0.01183 0.43450 16 O -0.46067 -0.00333 -0.66781 17 O 0.46081 -0.00325 -0.66738 18 O 0.00020 -0.00934 -0.02009 19 O -0.01037 -0.04619 0.42214 20 O -0.05276 0.00498 -0.03363 21 O 0.05067 0.00776 -0.04138 22 O -0.00643 0.05646 0.00708 23 O -0.01393 -0.02224 0.01635 24 O 0.01361 -0.01183 0.00528 25 O -0.01220 -0.01442 0.00079 26 O -0.00561 0.03795 0.03556 27 O 0.03492 -0.02353 0.01590 28 O -0.04487 -0.03818 0.02485 29 O -0.00123 0.01465 -0.35196 30 O 0.00060 -0.01878 0.41050 31 O -0.47347 0.00531 -0.66786 32 O 0.47438 0.00515 -0.66758 33 O 0.00033 -0.01065 -0.00478 34 O -0.01093 0.08364 0.43407 35 O -0.03746 -0.00837 -0.06343 36 O 0.03650 -0.00802 -0.06729 37 O -0.00282 -0.08923 0.04410 38 O 0.00295 -0.00471 0.04179 39 O 0.00256 -0.02875 0.00259 40 O 0.00458 -0.03365 -0.00694 41 O 0.08071 -0.04522 -0.04246 42 O 0.02336 -0.02006 0.00643 43 O -0.02466 -0.03584 0.02605 44 O 0.00044 0.00086 1.51113 45 O -0.00003 -0.00163 1.50669 46 O 0.00026 0.00111 1.51502 47 Ru -0.00029 -0.00529 1.64155 48 Ru -0.00122 0.01588 -2.45817 49 Ru 0.00191 0.01995 0.26054 50 Ru 0.00314 0.02153 -0.40080 51 Ru 0.00189 -0.01652 0.02938 52 Ru -0.00039 -0.00151 0.02395 53 Ru -0.00579 -0.02301 -0.01526 54 Ru 0.01248 -0.04766 -0.02826 55 Ru -0.00005 -0.00008 1.64768 56 Ru -0.00072 0.00244 -2.43523 57 Ru -0.00819 -0.04484 0.35843 58 Ru 0.00406 0.02370 -0.35820 59 Ru -0.00127 0.00238 0.05078 60 Ru 0.00242 0.00220 -0.02525 61 Ru -0.00151 0.00376 0.04450 62 Ru -0.00023 0.00430 1.64908 63 Ru -0.00190 -0.01742 -2.46047 64 Ru -0.00203 0.06448 0.41245 65 Ru 0.00494 -0.07901 -0.33128 66 Ru 0.00144 -0.05381 0.02628 67 Ru -0.00227 -0.04282 -0.02600 68 Ru -0.01670 0.04915 -0.00984 69 O -0.00066 0.01442 0.03046 70 O -0.01183 -0.00283 -0.01721 71 Ni -0.00109 0.07560 0.02115 72 Ni 0.01267 0.07309 -0.00166 73 O -0.03465 0.01601 0.00895 74 H -0.02118 0.14279 0.01662 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O 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 3.196510 0.001243 20.157696 ( 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 0.001714 0.016758 23.360698 ( 0.0000, 0.0000, 0.0000) 9 O 3.193120 0.001190 22.762279 ( 0.0000, 0.0000, 0.0000) 10 O 1.251341 1.538842 21.400371 ( 0.0000, 0.0000, 0.0000) 11 O 5.135808 1.539832 21.401221 ( 0.0000, 0.0000, 0.0000) 12 O 0.007328 0.026261 25.709959 ( 0.0000, 0.0000, 0.0000) 13 O 4.411130 1.588566 24.670107 ( 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 3.193139 3.109848 20.173634 ( 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 0.006169 3.026871 23.330833 ( 0.0000, 0.0000, 0.0000) 23 O 3.194144 3.114751 22.687356 ( 0.0000, 0.0000, 0.0000) 24 O 1.235823 4.665313 21.421506 ( 0.0000, 0.0000, 0.0000) 25 O 5.154441 4.664113 21.423598 ( 0.0000, 0.0000, 0.0000) 26 O 0.004627 2.986588 25.904685 ( 0.0000, 0.0000, 0.0000) 27 O 4.411888 4.654325 24.674163 ( 0.0000, 0.0000, 0.0000) 28 O 1.973133 4.674918 24.709750 ( 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 3.195839 6.226447 20.170399 ( 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 -0.001795 6.328157 23.370220 ( 0.0000, 0.0000, 0.0000) 38 O 3.194918 6.229413 22.563275 ( 0.0000, 0.0000, 0.0000) 39 O 1.235197 7.786471 21.404676 ( 0.0000, 0.0000, 0.0000) 40 O 5.153417 7.787406 21.407011 ( 0.0000, 0.0000, 0.0000) 41 O -0.083372 6.232417 26.010397 ( 0.0000, 0.0000, 0.0000) 42 O 4.415881 7.758721 24.711802 ( 0.0000, 0.0000, 0.0000) 43 O 1.983557 7.745405 24.731398 ( 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 -0.003761 0.001292 21.406294 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192058 1.548560 21.474434 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201921 -0.035764 24.918231 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004354 1.633343 24.702689 ( 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 -0.002767 3.095204 21.420256 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194477 4.643922 21.440937 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198006 3.180958 24.978505 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003110 6.224470 21.440751 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193913 7.818070 21.450077 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003676 7.778848 24.653111 ( 0.0000, 0.0000, 0.0000) 69 O 3.191041 3.068773 26.655070 ( 0.0000, 0.0000, 0.0000) 70 O 3.183475 0.080593 26.607752 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.204001 6.193347 24.508956 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.006472 4.616542 24.691354 ( 0.0000, 0.0000, 2.8000) 73 O 1.990665 1.589150 24.661661 ( 0.0000, 0.0000, 0.0000) 74 H 0.708971 6.165387 26.574523 ( 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 05:23:25 -3.57 +inf -527.664755 3 1 +4.5483 iter: 2 05:24:24 -2.58 -2.62 -536.003438 3 1 +2.4258 iter: 3 05:25:24 -2.53 -1.66 -527.471915 3 1 +3.5261 iter: 4 05:26:23 -3.23 -3.14 -527.576042 2 1 +4.0128 iter: 5 05:27:23 -3.56 -3.50 -527.593200 3 1 +4.1880 iter: 6 05:28:22 -4.00 -3.62 -527.599620 3 1 +4.2251 iter: 7 05:29:22 -4.52 -3.69 -527.600714 3 1 +4.2073 iter: 8 05:30:22 -5.09 -3.86 -527.600556 2 1 +4.2109 iter: 9 05:31:21 -5.49 -3.98 -527.599624 2 1 +4.2344 iter: 10 05:32:20 -5.94 -4.06 -527.600676 2 1 +4.2212 iter: 11 05:33:19 -6.20 -4.11 -527.599437 2 1 +4.2350 iter: 12 05:34:18 -6.57 -4.13 -527.600310 2 1 +4.2285 iter: 13 05:35:17 -6.58 -4.33 -527.599555 2 1 +4.2334 iter: 14 05:36:16 -6.54 -4.30 -527.599716 2 1 +4.2386 iter: 15 05:37:16 -6.69 -4.20 -527.600340 2 1 +4.2297 iter: 16 05:38:15 -7.21 -4.65 -527.600164 2 1 +4.2317 iter: 17 05:39:15 -7.70 -4.72 -527.600253 2 1 +4.2313 Converged after 17 iterations. Dipole moment: (-56.235449, -54.896286, -0.204993) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.228646) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002625) 1 O ( 0.000000, 0.000000, 0.025560) 2 O ( 0.000000, 0.000000, -0.012338) 3 O ( 0.000000, 0.000000, -0.012334) 4 O ( 0.000000, 0.000000, -0.018437) 5 O ( 0.000000, 0.000000, 0.009177) 6 O ( 0.000000, 0.000000, -0.000612) 7 O ( 0.000000, 0.000000, -0.000693) 8 O ( 0.000000, 0.000000, -0.037216) 9 O ( 0.000000, 0.000000, -0.020926) 10 O ( 0.000000, 0.000000, 0.000566) 11 O ( 0.000000, 0.000000, 0.000413) 12 O ( 0.000000, 0.000000, 0.019064) 13 O ( 0.000000, 0.000000, 0.007623) 14 O ( 0.000000, 0.000000, -0.005363) 15 O ( 0.000000, 0.000000, 0.023380) 16 O ( 0.000000, 0.000000, -0.012814) 17 O ( 0.000000, 0.000000, -0.012775) 18 O ( 0.000000, 0.000000, -0.007333) 19 O ( 0.000000, 0.000000, -0.001052) 20 O ( 0.000000, 0.000000, -0.000946) 21 O ( 0.000000, 0.000000, -0.000987) 22 O ( 0.000000, 0.000000, 0.048160) 23 O ( 0.000000, 0.000000, -0.008685) 24 O ( 0.000000, 0.000000, 0.000269) 25 O ( 0.000000, 0.000000, 0.000509) 26 O ( 0.000000, 0.000000, 0.246476) 27 O ( 0.000000, 0.000000, 0.040948) 28 O ( 0.000000, 0.000000, 0.043971) 29 O ( 0.000000, 0.000000, -0.006483) 30 O ( 0.000000, 0.000000, 0.021690) 31 O ( 0.000000, 0.000000, -0.012734) 32 O ( 0.000000, 0.000000, -0.012732) 33 O ( 0.000000, 0.000000, -0.006298) 34 O ( 0.000000, 0.000000, -0.000350) 35 O ( 0.000000, 0.000000, -0.000800) 36 O ( 0.000000, 0.000000, -0.000903) 37 O ( 0.000000, 0.000000, 0.017829) 38 O ( 0.000000, 0.000000, 0.042308) 39 O ( 0.000000, 0.000000, 0.001778) 40 O ( 0.000000, 0.000000, 0.002069) 41 O ( 0.000000, 0.000000, 0.051100) 42 O ( 0.000000, 0.000000, 0.024132) 43 O ( 0.000000, 0.000000, 0.022850) 44 O ( 0.000000, 0.000000, 0.140658) 45 O ( 0.000000, 0.000000, 0.136996) 46 O ( 0.000000, 0.000000, 0.138736) 47 Ru ( 0.000000, 0.000000, -0.178056) 48 Ru ( 0.000000, 0.000000, 0.573354) 49 Ru ( 0.000000, 0.000000, -0.060295) 50 Ru ( 0.000000, 0.000000, 0.055163) 51 Ru ( 0.000000, 0.000000, 0.010252) 52 Ru ( 0.000000, 0.000000, -0.071207) 53 Ru ( 0.000000, 0.000000, 0.024183) 54 Ru ( 0.000000, 0.000000, 0.640070) 55 Ru ( 0.000000, 0.000000, -0.196409) 56 Ru ( 0.000000, 0.000000, 0.558564) 57 Ru ( 0.000000, 0.000000, -0.074933) 58 Ru ( 0.000000, 0.000000, 0.042086) 59 Ru ( 0.000000, 0.000000, -0.151843) 60 Ru ( 0.000000, 0.000000, -0.089543) 61 Ru ( 0.000000, 0.000000, -0.021936) 62 Ru ( 0.000000, 0.000000, -0.203005) 63 Ru ( 0.000000, 0.000000, 0.576667) 64 Ru ( 0.000000, 0.000000, -0.063359) 65 Ru ( 0.000000, 0.000000, 0.005250) 66 Ru ( 0.000000, 0.000000, 0.072087) 67 Ru ( 0.000000, 0.000000, -0.195078) 68 Ru ( 0.000000, 0.000000, -0.365510) 69 O ( 0.000000, 0.000000, -0.032736) 70 O ( 0.000000, 0.000000, 0.005482) 71 Ni ( 0.000000, 0.000000, 0.998846) 72 Ni ( 0.000000, 0.000000, 1.118484) 73 O ( 0.000000, 0.000000, 0.007915) 74 H ( 0.000000, 0.000000, -0.000735) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +399.582910 Potential: -558.338545 External: +0.000000 XC: -392.204041 Entropy (-ST): -1.536390 Local: +24.127618 -------------------------- Free energy: -528.368447 Extrapolated: -527.600253 Dipole-layer corrected work functions: 5.650192, 6.272121 eV Spin contamination: 2.183982 electrons Fermi level: -5.96116 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.14815 0.28882 -5.91831 0.13150 0 341 -6.08835 0.26036 -5.90887 0.12406 0 342 -6.06831 0.24829 -5.83436 0.07320 0 343 -6.02087 0.21500 -5.83060 0.07108 1 340 -6.18079 0.29997 -5.96933 0.17348 1 341 -6.12923 0.28100 -5.89239 0.11152 1 342 -6.10286 0.26829 -5.83277 0.07230 1 343 -6.04899 0.23549 -5.75067 0.03621 No gap Forces in eV/Ang: 0 O -0.00054 -0.01875 -0.30553 1 O -0.00018 -0.00475 0.45571 2 O -0.46845 -0.00182 -0.66734 3 O 0.46877 -0.00172 -0.66705 4 O -0.00091 0.00075 -0.00192 5 O -0.00965 0.03955 0.16481 6 O -0.00942 0.00867 -0.05349 7 O 0.00754 0.00677 -0.06030 8 O -0.00128 0.00391 0.02688 9 O 0.00917 -0.01462 -0.00491 10 O -0.00106 0.01797 -0.01906 11 O 0.01841 0.02204 -0.00906 12 O 0.00660 -0.01914 -0.00898 13 O 0.02848 0.02140 0.02076 14 O 0.00052 0.01817 -0.35671 15 O 0.00243 0.01197 0.43234 16 O -0.46152 -0.00327 -0.66678 17 O 0.46166 -0.00318 -0.66633 18 O 0.00047 -0.01107 -0.02104 19 O -0.00984 -0.04584 0.43105 20 O -0.05283 0.00526 -0.03411 21 O 0.05059 0.00822 -0.04205 22 O -0.00269 0.02377 0.03645 23 O -0.01092 -0.01492 -0.00886 24 O 0.00664 -0.01520 0.00599 25 O -0.00348 -0.01865 0.00137 26 O -0.00456 0.03458 0.03723 27 O 0.03257 -0.00984 0.02668 28 O -0.03562 -0.02574 0.03186 29 O -0.00125 0.01350 -0.35223 30 O 0.00057 -0.01885 0.40849 31 O -0.47401 0.00531 -0.66696 32 O 0.47493 0.00514 -0.66668 33 O -0.00027 -0.01203 -0.00418 34 O -0.01067 0.07836 0.43662 35 O -0.03795 -0.00879 -0.06427 36 O 0.03692 -0.00850 -0.06791 37 O -0.00547 -0.06813 0.04505 38 O 0.00164 -0.00438 0.01396 39 O 0.00373 -0.02780 0.00659 40 O 0.00549 -0.03085 -0.00299 41 O 0.04174 -0.00345 -0.03897 42 O 0.02603 0.00019 0.01156 43 O -0.01970 -0.00748 0.02681 44 O 0.00045 0.00068 1.51220 45 O -0.00005 -0.00130 1.50791 46 O 0.00027 0.00103 1.51630 47 Ru -0.00028 -0.00513 1.64419 48 Ru -0.00120 0.01599 -2.45878 49 Ru 0.00213 0.02015 0.25943 50 Ru 0.00290 0.02485 -0.40047 51 Ru 0.00164 -0.00581 0.03380 52 Ru 0.00568 -0.00548 0.01728 53 Ru -0.00823 0.00474 -0.02951 54 Ru 0.00565 -0.07897 -0.05660 55 Ru -0.00003 0.00004 1.65065 56 Ru -0.00075 0.00207 -2.43570 57 Ru -0.00827 -0.04533 0.35544 58 Ru 0.00412 0.02196 -0.35270 59 Ru 0.00037 0.03772 0.01071 60 Ru 0.00173 -0.01059 0.00330 61 Ru 0.00076 -0.02669 0.02110 62 Ru -0.00024 0.00401 1.65195 63 Ru -0.00190 -0.01710 -2.46078 64 Ru -0.00194 0.06379 0.40749 65 Ru 0.00489 -0.07964 -0.33213 66 Ru 0.00188 -0.06005 0.01939 67 Ru 0.00215 -0.02793 -0.00872 68 Ru -0.00644 0.04747 -0.05315 69 O 0.00211 0.01246 0.03554 70 O -0.00919 -0.00531 -0.02185 71 Ni 0.00118 0.02690 0.01587 72 Ni 0.01496 0.05697 -0.00482 73 O -0.02602 0.01934 0.01524 74 H 0.00269 0.14280 0.03721 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O 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 3.196490 -0.001416 20.156426 ( 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 0.001965 0.010418 23.356333 ( 0.0000, 0.0000, 0.0000) 9 O 3.194371 -0.000422 22.761478 ( 0.0000, 0.0000, 0.0000) 10 O 1.253114 1.537010 21.393716 ( 0.0000, 0.0000, 0.0000) 11 O 5.135620 1.538431 21.394417 ( 0.0000, 0.0000, 0.0000) 12 O 0.009494 0.028152 25.707632 ( 0.0000, 0.0000, 0.0000) 13 O 4.411074 1.589474 24.668301 ( 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 3.192519 3.110836 20.172176 ( 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 0.006275 3.027599 23.333433 ( 0.0000, 0.0000, 0.0000) 23 O 3.194436 3.112763 22.684949 ( 0.0000, 0.0000, 0.0000) 24 O 1.236535 4.663018 21.423614 ( 0.0000, 0.0000, 0.0000) 25 O 5.154341 4.661223 21.425244 ( 0.0000, 0.0000, 0.0000) 26 O 0.005429 2.981712 25.920543 ( 0.0000, 0.0000, 0.0000) 27 O 4.411465 4.653220 24.677622 ( 0.0000, 0.0000, 0.0000) 28 O 1.971830 4.672494 24.712518 ( 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 3.195860 6.224825 20.169933 ( 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 -0.001633 6.317005 23.375354 ( 0.0000, 0.0000, 0.0000) 38 O 3.195392 6.227086 22.566390 ( 0.0000, 0.0000, 0.0000) 39 O 1.234445 7.782471 21.402311 ( 0.0000, 0.0000, 0.0000) 40 O 5.154543 7.782917 21.403691 ( 0.0000, 0.0000, 0.0000) 41 O -0.077014 6.240480 26.009085 ( 0.0000, 0.0000, 0.0000) 42 O 4.416170 7.754957 24.711347 ( 0.0000, 0.0000, 0.0000) 43 O 1.983632 7.741375 24.730364 ( 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 -0.003652 -0.001927 21.404118 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192016 1.547345 21.474274 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202287 -0.038959 24.918796 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005671 1.637355 24.708027 ( 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 -0.002566 3.090473 21.424731 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194813 4.643355 21.438989 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197380 3.183240 24.987665 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002971 6.220647 21.443154 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193512 7.814724 21.447910 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002082 7.780145 24.652510 ( 0.0000, 0.0000, 0.0000) 69 O 3.191290 3.068971 26.663594 ( 0.0000, 0.0000, 0.0000) 70 O 3.182791 0.081876 26.608443 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.202780 6.197810 24.511462 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.006667 4.619589 24.699215 ( 0.0000, 0.0000, 2.8000) 73 O 1.991535 1.590856 24.661461 ( 0.0000, 0.0000, 0.0000) 74 H 0.709854 6.195433 26.581615 ( 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 05:41:28 -2.36 +inf -527.669487 3 1 +4.5252 iter: 2 05:42:28 -2.46 -2.62 -534.745658 3 1 +2.4732 iter: 3 05:43:27 -2.44 -1.70 -527.511616 3 1 +3.8854 iter: 4 05:44:26 -3.10 -2.72 -527.591732 3 1 +4.1963 iter: 5 05:45:25 -3.63 -3.05 -527.602245 3 1 +4.3146 iter: 6 05:46:24 -4.03 -3.22 -527.602021 3 1 +4.3045 iter: 7 05:47:23 -4.52 -3.38 -527.604787 2 1 +4.2589 iter: 8 05:48:23 -4.90 -3.48 -527.602185 3 1 +4.3517 iter: 9 05:49:23 -5.09 -3.23 -527.603722 2 1 +4.3036 iter: 10 05:50:22 -5.10 -3.61 -527.602615 3 1 +4.2801 iter: 11 05:51:22 -5.19 -3.58 -527.603642 3 1 +4.2813 iter: 12 05:52:21 -5.33 -3.76 -527.601320 3 1 +4.3211 iter: 13 05:53:20 -5.47 -3.60 -527.603538 2 1 +4.2874 iter: 14 05:54:19 -5.86 -3.98 -527.602640 2 1 +4.2952 iter: 15 05:55:18 -6.06 -4.06 -527.603077 2 1 +4.2937 iter: 16 05:56:17 -6.45 -4.21 -527.603136 2 1 +4.2879 iter: 17 05:57:16 -6.78 -4.17 -527.603363 2 1 +4.2899 iter: 18 05:58:15 -7.01 -4.27 -527.602582 2 1 +4.3015 iter: 19 05:59:14 -7.00 -4.10 -527.603452 2 1 +4.2915 iter: 20 06:00:13 -6.91 -4.35 -527.603502 2 1 +4.2904 iter: 21 06:01:13 -6.80 -4.45 -527.603312 2 1 +4.2954 iter: 22 06:02:12 -6.89 -4.63 -527.603524 2 1 +4.2948 iter: 23 06:03:11 -7.19 -4.67 -527.603669 2 1 +4.2969 iter: 24 06:04:10 -7.29 -4.57 -527.603464 2 1 +4.2994 iter: 25 06:05:10 -7.55 -4.71 -527.603785 2 1 +4.2954 Converged after 25 iterations. Dipole moment: (-56.802492, -53.859860, -0.201055) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.295461) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002649) 1 O ( 0.000000, 0.000000, 0.025508) 2 O ( 0.000000, 0.000000, -0.012241) 3 O ( 0.000000, 0.000000, -0.012238) 4 O ( 0.000000, 0.000000, -0.018237) 5 O ( 0.000000, 0.000000, 0.009176) 6 O ( 0.000000, 0.000000, -0.000582) 7 O ( 0.000000, 0.000000, -0.000666) 8 O ( 0.000000, 0.000000, -0.037640) 9 O ( 0.000000, 0.000000, -0.020855) 10 O ( 0.000000, 0.000000, 0.000484) 11 O ( 0.000000, 0.000000, 0.000278) 12 O ( 0.000000, 0.000000, 0.018443) 13 O ( 0.000000, 0.000000, 0.008260) 14 O ( 0.000000, 0.000000, -0.005251) 15 O ( 0.000000, 0.000000, 0.023324) 16 O ( 0.000000, 0.000000, -0.012727) 17 O ( 0.000000, 0.000000, -0.012688) 18 O ( 0.000000, 0.000000, -0.007198) 19 O ( 0.000000, 0.000000, -0.000904) 20 O ( 0.000000, 0.000000, -0.000945) 21 O ( 0.000000, 0.000000, -0.000986) 22 O ( 0.000000, 0.000000, 0.048234) 23 O ( 0.000000, 0.000000, -0.009138) 24 O ( 0.000000, 0.000000, 0.000435) 25 O ( 0.000000, 0.000000, 0.000612) 26 O ( 0.000000, 0.000000, 0.253968) 27 O ( 0.000000, 0.000000, 0.041066) 28 O ( 0.000000, 0.000000, 0.044241) 29 O ( 0.000000, 0.000000, -0.006456) 30 O ( 0.000000, 0.000000, 0.021591) 31 O ( 0.000000, 0.000000, -0.012717) 32 O ( 0.000000, 0.000000, -0.012714) 33 O ( 0.000000, 0.000000, -0.006244) 34 O ( 0.000000, 0.000000, -0.000297) 35 O ( 0.000000, 0.000000, -0.000796) 36 O ( 0.000000, 0.000000, -0.000913) 37 O ( 0.000000, 0.000000, 0.019253) 38 O ( 0.000000, 0.000000, 0.043416) 39 O ( 0.000000, 0.000000, 0.001935) 40 O ( 0.000000, 0.000000, 0.002229) 41 O ( 0.000000, 0.000000, 0.050350) 42 O ( 0.000000, 0.000000, 0.024376) 43 O ( 0.000000, 0.000000, 0.023304) 44 O ( 0.000000, 0.000000, 0.141023) 45 O ( 0.000000, 0.000000, 0.137381) 46 O ( 0.000000, 0.000000, 0.139118) 47 Ru ( 0.000000, 0.000000, -0.177116) 48 Ru ( 0.000000, 0.000000, 0.574175) 49 Ru ( 0.000000, 0.000000, -0.060210) 50 Ru ( 0.000000, 0.000000, 0.054810) 51 Ru ( 0.000000, 0.000000, 0.014202) 52 Ru ( 0.000000, 0.000000, -0.069543) 53 Ru ( 0.000000, 0.000000, 0.025580) 54 Ru ( 0.000000, 0.000000, 0.666672) 55 Ru ( 0.000000, 0.000000, -0.194101) 56 Ru ( 0.000000, 0.000000, 0.558922) 57 Ru ( 0.000000, 0.000000, -0.075159) 58 Ru ( 0.000000, 0.000000, 0.042153) 59 Ru ( 0.000000, 0.000000, -0.152915) 60 Ru ( 0.000000, 0.000000, -0.089599) 61 Ru ( 0.000000, 0.000000, -0.018819) 62 Ru ( 0.000000, 0.000000, -0.202425) 63 Ru ( 0.000000, 0.000000, 0.577229) 64 Ru ( 0.000000, 0.000000, -0.062883) 65 Ru ( 0.000000, 0.000000, 0.003319) 66 Ru ( 0.000000, 0.000000, 0.076966) 67 Ru ( 0.000000, 0.000000, -0.193086) 68 Ru ( 0.000000, 0.000000, -0.380516) 69 O ( 0.000000, 0.000000, -0.031638) 70 O ( 0.000000, 0.000000, 0.006065) 71 Ni ( 0.000000, 0.000000, 1.001579) 72 Ni ( 0.000000, 0.000000, 1.131312) 73 O ( 0.000000, 0.000000, 0.008560) 74 H ( 0.000000, 0.000000, -0.000686) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +398.907807 Potential: -557.779241 External: +0.000000 XC: -392.084201 Entropy (-ST): -1.535531 Local: +24.119616 -------------------------- Free energy: -528.371550 Extrapolated: -527.603785 Dipole-layer corrected work functions: 5.649956, 6.259940 eV Spin contamination: 2.189376 electrons Fermi level: -5.95495 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.14145 0.28863 -5.91234 0.13168 0 341 -6.08587 0.26246 -5.90190 0.12347 0 342 -6.06988 0.25313 -5.82829 0.07328 0 343 -6.01772 0.21732 -5.82396 0.07083 1 340 -6.17886 0.30124 -5.96240 0.17287 1 341 -6.12514 0.28193 -5.88482 0.11051 1 342 -6.09743 0.26870 -5.82653 0.07228 1 343 -6.04249 0.23529 -5.74105 0.03512 No gap Forces in eV/Ang: 0 O -0.00053 -0.02003 -0.30734 1 O -0.00031 -0.00418 0.45372 2 O -0.46779 -0.00206 -0.66773 3 O 0.46812 -0.00199 -0.66734 4 O -0.00014 0.00997 0.01451 5 O -0.00847 0.02558 0.14391 6 O -0.00890 0.00786 -0.05190 7 O 0.00701 0.00573 -0.05915 8 O -0.00628 0.04983 0.06176 9 O 0.00293 -0.01316 -0.00249 10 O -0.01858 0.00934 0.05006 11 O 0.03207 0.00505 0.05603 12 O -0.01079 -0.02821 0.01936 13 O 0.01909 0.02650 0.04767 14 O 0.00058 0.01809 -0.35615 15 O 0.00285 0.01208 0.43052 16 O -0.46120 -0.00331 -0.66717 17 O 0.46137 -0.00321 -0.66661 18 O 0.00786 -0.02990 -0.01264 19 O -0.00856 -0.04808 0.45156 20 O -0.05137 0.00504 -0.03644 21 O 0.04857 0.00838 -0.04541 22 O -0.00504 -0.01174 0.06462 23 O -0.01537 0.00254 -0.01386 24 O -0.00776 -0.03552 0.00898 25 O 0.00984 -0.03786 0.00146 26 O 0.00441 0.02856 0.01367 27 O 0.01086 0.02884 0.03050 28 O -0.00106 0.01291 0.03168 29 O -0.00124 0.00912 -0.35238 30 O 0.00055 -0.01872 0.40715 31 O -0.47320 0.00540 -0.66743 32 O 0.47417 0.00522 -0.66711 33 O -0.00175 -0.01372 -0.00600 34 O -0.01014 0.06429 0.44747 35 O -0.03643 -0.01076 -0.06525 36 O 0.03533 -0.01063 -0.06847 37 O -0.01107 0.03215 0.03997 38 O -0.00514 0.00921 -0.05621 39 O 0.01544 -0.01223 0.03791 40 O 0.00378 -0.00859 0.02622 41 O -0.02098 -0.02346 0.00599 42 O 0.02616 0.06574 0.03217 43 O -0.03049 0.06499 0.05438 44 O 0.00045 0.00033 1.51085 45 O -0.00012 -0.00050 1.50665 46 O 0.00030 0.00091 1.51494 47 Ru -0.00021 -0.00436 1.64237 48 Ru -0.00119 0.01695 -2.45735 49 Ru 0.00271 0.01504 0.26047 50 Ru 0.00237 0.04164 -0.39317 51 Ru 0.00382 0.00831 0.02738 52 Ru 0.01775 -0.00489 -0.00811 53 Ru -0.01013 0.06786 -0.05237 54 Ru -0.00985 -0.07448 -0.05091 55 Ru 0.00004 -0.00011 1.64928 56 Ru -0.00090 0.00036 -2.43306 57 Ru -0.00995 -0.04498 0.35161 58 Ru 0.00426 0.01813 -0.33713 59 Ru 0.00496 0.10291 -0.06579 60 Ru -0.00096 -0.05059 0.06832 61 Ru 0.00711 -0.09810 -0.01014 62 Ru -0.00025 0.00338 1.65085 63 Ru -0.00198 -0.01632 -2.45764 64 Ru -0.00152 0.06396 0.39793 65 Ru 0.00437 -0.08186 -0.32549 66 Ru 0.00354 -0.06904 0.00860 67 Ru 0.01464 -0.00250 0.02560 68 Ru 0.02863 0.00696 -0.10394 69 O 0.00168 0.01559 0.01718 70 O -0.00559 -0.02469 -0.03929 71 Ni 0.00730 -0.10410 0.01239 72 Ni 0.03360 -0.00285 -0.02628 73 O -0.01630 0.01413 0.02855 74 H 0.02168 0.08745 0.04744 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O 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 3.196494 -0.000987 20.156834 ( 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 0.001870 0.012058 23.358135 ( 0.0000, 0.0000, 0.0000) 9 O 3.194365 -0.000474 22.761620 ( 0.0000, 0.0000, 0.0000) 10 O 1.252552 1.537836 21.395177 ( 0.0000, 0.0000, 0.0000) 11 O 5.136388 1.539196 21.396049 ( 0.0000, 0.0000, 0.0000) 12 O 0.009149 0.027035 25.708432 ( 0.0000, 0.0000, 0.0000) 13 O 4.411664 1.589836 24.669370 ( 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 3.192740 3.110356 20.172004 ( 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 0.006012 3.029217 23.334213 ( 0.0000, 0.0000, 0.0000) 23 O 3.194024 3.112925 22.685549 ( 0.0000, 0.0000, 0.0000) 24 O 1.236625 4.662927 21.423404 ( 0.0000, 0.0000, 0.0000) 25 O 5.154226 4.661171 21.424937 ( 0.0000, 0.0000, 0.0000) 26 O 0.005363 2.983900 25.917891 ( 0.0000, 0.0000, 0.0000) 27 O 4.411655 4.653839 24.677438 ( 0.0000, 0.0000, 0.0000) 28 O 1.971895 4.672961 24.712557 ( 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 3.195854 6.224766 20.169920 ( 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 -0.001839 6.317223 23.375706 ( 0.0000, 0.0000, 0.0000) 38 O 3.195281 6.227375 22.565700 ( 0.0000, 0.0000, 0.0000) 39 O 1.234677 7.782568 21.403281 ( 0.0000, 0.0000, 0.0000) 40 O 5.154569 7.783075 21.404577 ( 0.0000, 0.0000, 0.0000) 41 O -0.077402 6.237366 26.008183 ( 0.0000, 0.0000, 0.0000) 42 O 4.416679 7.755816 24.711824 ( 0.0000, 0.0000, 0.0000) 43 O 1.983064 7.742035 24.731415 ( 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 -0.003584 -0.001446 21.405007 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192254 1.547559 21.474428 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202059 -0.037971 24.917805 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005475 1.635536 24.706474 ( 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 -0.002531 3.092745 21.424024 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194786 4.642828 21.439890 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197535 3.182006 24.986500 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002926 6.219852 21.443316 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193734 7.814690 21.448321 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002465 7.780168 24.651292 ( 0.0000, 0.0000, 0.0000) 69 O 3.191181 3.069499 26.662674 ( 0.0000, 0.0000, 0.0000) 70 O 3.182609 0.081365 26.607507 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.203003 6.196721 24.511775 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.006024 4.619740 24.696988 ( 0.0000, 0.0000, 2.8000) 73 O 1.990865 1.590978 24.661970 ( 0.0000, 0.0000, 0.0000) 74 H 0.709669 6.192919 26.581164 ( 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 06:07:23 -3.52 +inf -527.670589 3 1 +4.5913 iter: 2 06:08:23 -2.65 -2.65 -534.406488 3 1 +2.1950 iter: 3 06:09:22 -2.61 -1.70 -527.501812 3 1 +3.5749 iter: 4 06:10:21 -3.31 -2.85 -527.584451 3 1 +4.0167 iter: 5 06:11:20 -3.65 -3.38 -527.596565 3 1 +4.2315 iter: 6 06:12:20 -4.01 -3.63 -527.603251 2 1 +4.2802 iter: 7 06:13:19 -4.53 -3.77 -527.605316 2 1 +4.2682 iter: 8 06:14:18 -5.08 -3.91 -527.605312 2 1 +4.2692 iter: 9 06:15:17 -5.52 -3.98 -527.604275 2 1 +4.2921 iter: 10 06:16:17 -5.95 -4.11 -527.605211 2 1 +4.2809 iter: 11 06:17:16 -6.29 -4.15 -527.604623 2 1 +4.2876 iter: 12 06:18:16 -6.38 -4.31 -527.604478 2 1 +4.2890 iter: 13 06:19:15 -6.56 -4.46 -527.605271 2 1 +4.2817 iter: 14 06:20:14 -6.89 -4.39 -527.604592 2 1 +4.2886 iter: 15 06:21:14 -7.28 -4.54 -527.604935 2 1 +4.2849 iter: 16 06:22:13 -7.66 -4.71 -527.604897 2 1 +4.2858 Converged after 16 iterations. Dipole moment: (-56.756155, -54.008952, -0.202795) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.286428) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002684) 1 O ( 0.000000, 0.000000, 0.025547) 2 O ( 0.000000, 0.000000, -0.012178) 3 O ( 0.000000, 0.000000, -0.012174) 4 O ( 0.000000, 0.000000, -0.018202) 5 O ( 0.000000, 0.000000, 0.009227) 6 O ( 0.000000, 0.000000, -0.000586) 7 O ( 0.000000, 0.000000, -0.000668) 8 O ( 0.000000, 0.000000, -0.037958) 9 O ( 0.000000, 0.000000, -0.020895) 10 O ( 0.000000, 0.000000, 0.000544) 11 O ( 0.000000, 0.000000, 0.000351) 12 O ( 0.000000, 0.000000, 0.018585) 13 O ( 0.000000, 0.000000, 0.008203) 14 O ( 0.000000, 0.000000, -0.005289) 15 O ( 0.000000, 0.000000, 0.023381) 16 O ( 0.000000, 0.000000, -0.012665) 17 O ( 0.000000, 0.000000, -0.012626) 18 O ( 0.000000, 0.000000, -0.007278) 19 O ( 0.000000, 0.000000, -0.000937) 20 O ( 0.000000, 0.000000, -0.000939) 21 O ( 0.000000, 0.000000, -0.000981) 22 O ( 0.000000, 0.000000, 0.048001) 23 O ( 0.000000, 0.000000, -0.009197) 24 O ( 0.000000, 0.000000, 0.000427) 25 O ( 0.000000, 0.000000, 0.000601) 26 O ( 0.000000, 0.000000, 0.255108) 27 O ( 0.000000, 0.000000, 0.040694) 28 O ( 0.000000, 0.000000, 0.043876) 29 O ( 0.000000, 0.000000, -0.006545) 30 O ( 0.000000, 0.000000, 0.021634) 31 O ( 0.000000, 0.000000, -0.012685) 32 O ( 0.000000, 0.000000, -0.012684) 33 O ( 0.000000, 0.000000, -0.006250) 34 O ( 0.000000, 0.000000, -0.000378) 35 O ( 0.000000, 0.000000, -0.000795) 36 O ( 0.000000, 0.000000, -0.000912) 37 O ( 0.000000, 0.000000, 0.018738) 38 O ( 0.000000, 0.000000, 0.043151) 39 O ( 0.000000, 0.000000, 0.001995) 40 O ( 0.000000, 0.000000, 0.002291) 41 O ( 0.000000, 0.000000, 0.050036) 42 O ( 0.000000, 0.000000, 0.024003) 43 O ( 0.000000, 0.000000, 0.022843) 44 O ( 0.000000, 0.000000, 0.140677) 45 O ( 0.000000, 0.000000, 0.136976) 46 O ( 0.000000, 0.000000, 0.138728) 47 Ru ( 0.000000, 0.000000, -0.176841) 48 Ru ( 0.000000, 0.000000, 0.573443) 49 Ru ( 0.000000, 0.000000, -0.060166) 50 Ru ( 0.000000, 0.000000, 0.054890) 51 Ru ( 0.000000, 0.000000, 0.016012) 52 Ru ( 0.000000, 0.000000, -0.068981) 53 Ru ( 0.000000, 0.000000, 0.026238) 54 Ru ( 0.000000, 0.000000, 0.675876) 55 Ru ( 0.000000, 0.000000, -0.192981) 56 Ru ( 0.000000, 0.000000, 0.557962) 57 Ru ( 0.000000, 0.000000, -0.075126) 58 Ru ( 0.000000, 0.000000, 0.042212) 59 Ru ( 0.000000, 0.000000, -0.156120) 60 Ru ( 0.000000, 0.000000, -0.090918) 61 Ru ( 0.000000, 0.000000, -0.018962) 62 Ru ( 0.000000, 0.000000, -0.202216) 63 Ru ( 0.000000, 0.000000, 0.576424) 64 Ru ( 0.000000, 0.000000, -0.062586) 65 Ru ( 0.000000, 0.000000, 0.002221) 66 Ru ( 0.000000, 0.000000, 0.078870) 67 Ru ( 0.000000, 0.000000, -0.193464) 68 Ru ( 0.000000, 0.000000, -0.391371) 69 O ( 0.000000, 0.000000, -0.031513) 70 O ( 0.000000, 0.000000, 0.006316) 71 Ni ( 0.000000, 0.000000, 1.001120) 72 Ni ( 0.000000, 0.000000, 1.130781) 73 O ( 0.000000, 0.000000, 0.008510) 74 H ( 0.000000, 0.000000, -0.000685) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +398.885979 Potential: -557.755914 External: +0.000000 XC: -392.085489 Entropy (-ST): -1.536486 Local: +24.118769 -------------------------- Free energy: -528.373140 Extrapolated: -527.604897 Dipole-layer corrected work functions: 5.650155, 6.265417 eV Spin contamination: 2.203911 electrons Fermi level: -5.95779 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.14471 0.28879 -5.91478 0.13137 0 341 -6.08820 0.26218 -5.90501 0.12368 0 342 -6.07106 0.25212 -5.83098 0.07319 0 343 -6.02051 0.21729 -5.82671 0.07079 1 340 -6.17929 0.30053 -5.96520 0.17284 1 341 -6.12745 0.28170 -5.88790 0.11069 1 342 -6.10012 0.26862 -5.82927 0.07223 1 343 -6.04616 0.23587 -5.74475 0.03539 No gap Forces in eV/Ang: 0 O -0.00051 -0.01994 -0.30756 1 O -0.00024 -0.00439 0.45256 2 O -0.46854 -0.00209 -0.66733 3 O 0.46887 -0.00201 -0.66696 4 O 0.00109 0.00560 0.01261 5 O -0.00835 0.02672 0.15299 6 O -0.00916 0.00717 -0.05364 7 O 0.00729 0.00521 -0.06086 8 O -0.00296 0.02935 0.03187 9 O 0.00341 -0.00716 0.00025 10 O -0.01543 0.00907 0.03810 11 O 0.02272 0.00600 0.04258 12 O -0.00491 -0.01337 0.00764 13 O 0.00617 0.01677 0.04059 14 O 0.00058 0.01748 -0.35689 15 O 0.00273 0.01214 0.43029 16 O -0.46176 -0.00317 -0.66677 17 O 0.46190 -0.00307 -0.66624 18 O 0.00681 -0.02294 -0.00848 19 O -0.00822 -0.04571 0.44345 20 O -0.05145 0.00525 -0.03706 21 O 0.04876 0.00840 -0.04561 22 O -0.00589 -0.00821 0.04072 23 O -0.00969 -0.00283 -0.01318 24 O 0.00136 -0.02732 0.00966 25 O 0.00063 -0.02990 0.00338 26 O 0.01112 -0.01147 -0.01957 27 O 0.00707 0.00416 0.02937 28 O 0.00381 -0.00418 0.03083 29 O -0.00127 0.01035 -0.35336 30 O 0.00057 -0.01858 0.40679 31 O -0.47390 0.00532 -0.66692 32 O 0.47484 0.00514 -0.66661 33 O -0.00106 -0.01533 -0.00126 34 O -0.00963 0.06256 0.44624 35 O -0.03731 -0.01014 -0.06608 36 O 0.03620 -0.00999 -0.06931 37 O -0.00825 0.01647 0.01699 38 O -0.00340 -0.00003 -0.02962 39 O 0.00454 -0.01257 0.03639 40 O 0.01106 -0.01043 0.02664 41 O -0.00150 0.02375 0.00258 42 O 0.00974 0.04785 0.01574 43 O -0.00639 0.04608 0.03003 44 O 0.00046 0.00033 1.51132 45 O -0.00010 -0.00075 1.50733 46 O 0.00029 0.00116 1.51565 47 Ru -0.00022 -0.00472 1.64426 48 Ru -0.00118 0.01643 -2.45901 49 Ru 0.00235 0.01599 0.26228 50 Ru 0.00243 0.03834 -0.39304 51 Ru 0.00644 -0.00057 0.01638 52 Ru 0.01278 -0.00379 -0.00920 53 Ru -0.00338 0.04622 -0.04437 54 Ru -0.00820 -0.00986 -0.00218 55 Ru 0.00004 -0.00000 1.65133 56 Ru -0.00084 0.00108 -2.43528 57 Ru -0.00960 -0.04467 0.34926 58 Ru 0.00420 0.01977 -0.34196 59 Ru 0.00493 0.04571 -0.03581 60 Ru -0.00076 -0.03373 0.03849 61 Ru 0.00665 -0.04897 -0.00213 62 Ru -0.00023 0.00364 1.65273 63 Ru -0.00195 -0.01655 -2.45958 64 Ru -0.00169 0.06273 0.39879 65 Ru 0.00439 -0.08185 -0.32433 66 Ru 0.00328 -0.02510 0.00534 67 Ru 0.01177 -0.00221 0.01240 68 Ru 0.01744 -0.01012 -0.05043 69 O 0.00255 0.01066 0.01555 70 O -0.00545 -0.01694 -0.03091 71 Ni 0.00576 -0.06932 0.00580 72 Ni 0.02611 0.00111 -0.01975 73 O -0.00568 0.00853 0.02341 74 H 0.00606 0.08623 0.03624 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O 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 3.196511 -0.001082 20.157110 ( 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 0.001767 0.012841 23.359396 ( 0.0000, 0.0000, 0.0000) 9 O 3.194738 -0.001066 22.761652 ( 0.0000, 0.0000, 0.0000) 10 O 1.252188 1.538323 21.395648 ( 0.0000, 0.0000, 0.0000) 11 O 5.137507 1.539669 21.396751 ( 0.0000, 0.0000, 0.0000) 12 O 0.009251 0.026165 25.708624 ( 0.0000, 0.0000, 0.0000) 13 O 4.412325 1.590762 24.670740 ( 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 3.192929 3.109541 20.171349 ( 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 0.005705 3.029935 23.336105 ( 0.0000, 0.0000, 0.0000) 23 O 3.193515 3.112415 22.685175 ( 0.0000, 0.0000, 0.0000) 24 O 1.236872 4.661568 21.423990 ( 0.0000, 0.0000, 0.0000) 25 O 5.154124 4.659639 21.425191 ( 0.0000, 0.0000, 0.0000) 26 O 0.005760 2.983815 25.919450 ( 0.0000, 0.0000, 0.0000) 27 O 4.412115 4.653906 24.678932 ( 0.0000, 0.0000, 0.0000) 28 O 1.971470 4.672327 24.714123 ( 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 3.195821 6.223967 20.169755 ( 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 -0.002158 6.315688 23.377493 ( 0.0000, 0.0000, 0.0000) 38 O 3.195230 6.227130 22.565304 ( 0.0000, 0.0000, 0.0000) 39 O 1.234841 7.781409 21.404356 ( 0.0000, 0.0000, 0.0000) 40 O 5.155085 7.781898 21.405103 ( 0.0000, 0.0000, 0.0000) 41 O -0.075983 6.237696 26.007643 ( 0.0000, 0.0000, 0.0000) 42 O 4.417409 7.756896 24.712492 ( 0.0000, 0.0000, 0.0000) 43 O 1.982411 7.742847 24.732797 ( 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 -0.003344 -0.001945 21.405642 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192711 1.547317 21.474326 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201879 -0.036866 24.916221 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005465 1.634869 24.706554 ( 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 -0.002348 3.094194 21.423727 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194821 4.641507 21.440897 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197675 3.180355 24.987941 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002778 6.217723 21.444109 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194087 7.813758 21.448298 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002792 7.780454 24.649159 ( 0.0000, 0.0000, 0.0000) 69 O 3.191253 3.070130 26.664327 ( 0.0000, 0.0000, 0.0000) 70 O 3.182199 0.080824 26.606182 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.203052 6.195410 24.512602 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.004935 4.620781 24.696934 ( 0.0000, 0.0000, 2.8000) 73 O 1.990312 1.591639 24.662865 ( 0.0000, 0.0000, 0.0000) 74 H 0.709741 6.200460 26.583327 ( 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 06:24:28 -3.46 +inf -527.608429 3 1 +4.2777 iter: 2 06:25:27 -4.35 -3.67 -527.604714 3 1 +4.3112 iter: 3 06:26:26 -4.76 -3.66 -527.620300 3 1 +4.1793 iter: 4 06:27:25 -4.99 -3.17 -527.605716 2 1 +4.3061 iter: 5 06:28:25 -5.40 -3.49 -527.605214 3 1 +4.3138 iter: 6 06:29:24 -5.77 -3.72 -527.606983 2 1 +4.2889 iter: 7 06:30:23 -6.15 -4.06 -527.606863 2 1 +4.2837 iter: 8 06:31:22 -6.42 -4.12 -527.606822 2 1 +4.2834 iter: 9 06:32:21 -6.35 -4.18 -527.607387 2 1 +4.2774 iter: 10 06:33:21 -6.21 -4.18 -527.606526 2 1 +4.2947 iter: 11 06:34:20 -6.55 -4.08 -527.606515 2 1 +4.2895 iter: 12 06:35:19 -6.89 -4.36 -527.607302 2 1 +4.2807 iter: 13 06:36:18 -7.14 -4.36 -527.606838 2 1 +4.2852 iter: 14 06:37:17 -7.59 -4.75 -527.606935 2 1 +4.2846 Converged after 14 iterations. Dipole moment: (-56.891712, -53.968552, -0.203791) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.285790) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002749) 1 O ( 0.000000, 0.000000, 0.025503) 2 O ( 0.000000, 0.000000, -0.012342) 3 O ( 0.000000, 0.000000, -0.012339) 4 O ( 0.000000, 0.000000, -0.018157) 5 O ( 0.000000, 0.000000, 0.009339) 6 O ( 0.000000, 0.000000, -0.000586) 7 O ( 0.000000, 0.000000, -0.000663) 8 O ( 0.000000, 0.000000, -0.038371) 9 O ( 0.000000, 0.000000, -0.021016) 10 O ( 0.000000, 0.000000, 0.000567) 11 O ( 0.000000, 0.000000, 0.000391) 12 O ( 0.000000, 0.000000, 0.019081) 13 O ( 0.000000, 0.000000, 0.008113) 14 O ( 0.000000, 0.000000, -0.005389) 15 O ( 0.000000, 0.000000, 0.023346) 16 O ( 0.000000, 0.000000, -0.012834) 17 O ( 0.000000, 0.000000, -0.012797) 18 O ( 0.000000, 0.000000, -0.007355) 19 O ( 0.000000, 0.000000, -0.000977) 20 O ( 0.000000, 0.000000, -0.000922) 21 O ( 0.000000, 0.000000, -0.000968) 22 O ( 0.000000, 0.000000, 0.047867) 23 O ( 0.000000, 0.000000, -0.009356) 24 O ( 0.000000, 0.000000, 0.000386) 25 O ( 0.000000, 0.000000, 0.000558) 26 O ( 0.000000, 0.000000, 0.258213) 27 O ( 0.000000, 0.000000, 0.040634) 28 O ( 0.000000, 0.000000, 0.043843) 29 O ( 0.000000, 0.000000, -0.006675) 30 O ( 0.000000, 0.000000, 0.021591) 31 O ( 0.000000, 0.000000, -0.012882) 32 O ( 0.000000, 0.000000, -0.012882) 33 O ( 0.000000, 0.000000, -0.006254) 34 O ( 0.000000, 0.000000, -0.000402) 35 O ( 0.000000, 0.000000, -0.000793) 36 O ( 0.000000, 0.000000, -0.000909) 37 O ( 0.000000, 0.000000, 0.018345) 38 O ( 0.000000, 0.000000, 0.042806) 39 O ( 0.000000, 0.000000, 0.002016) 40 O ( 0.000000, 0.000000, 0.002325) 41 O ( 0.000000, 0.000000, 0.049975) 42 O ( 0.000000, 0.000000, 0.023717) 43 O ( 0.000000, 0.000000, 0.022389) 44 O ( 0.000000, 0.000000, 0.141626) 45 O ( 0.000000, 0.000000, 0.137850) 46 O ( 0.000000, 0.000000, 0.139637) 47 Ru ( 0.000000, 0.000000, -0.178680) 48 Ru ( 0.000000, 0.000000, 0.575930) 49 Ru ( 0.000000, 0.000000, -0.060649) 50 Ru ( 0.000000, 0.000000, 0.055392) 51 Ru ( 0.000000, 0.000000, 0.016802) 52 Ru ( 0.000000, 0.000000, -0.068698) 53 Ru ( 0.000000, 0.000000, 0.026925) 54 Ru ( 0.000000, 0.000000, 0.685194) 55 Ru ( 0.000000, 0.000000, -0.194286) 56 Ru ( 0.000000, 0.000000, 0.560394) 57 Ru ( 0.000000, 0.000000, -0.075398) 58 Ru ( 0.000000, 0.000000, 0.042396) 59 Ru ( 0.000000, 0.000000, -0.159514) 60 Ru ( 0.000000, 0.000000, -0.092322) 61 Ru ( 0.000000, 0.000000, -0.019401) 62 Ru ( 0.000000, 0.000000, -0.204332) 63 Ru ( 0.000000, 0.000000, 0.579031) 64 Ru ( 0.000000, 0.000000, -0.062728) 65 Ru ( 0.000000, 0.000000, 0.001564) 66 Ru ( 0.000000, 0.000000, 0.080060) 67 Ru ( 0.000000, 0.000000, -0.193631) 68 Ru ( 0.000000, 0.000000, -0.400169) 69 O ( 0.000000, 0.000000, -0.031633) 70 O ( 0.000000, 0.000000, 0.006720) 71 Ni ( 0.000000, 0.000000, 1.000796) 72 Ni ( 0.000000, 0.000000, 1.127961) 73 O ( 0.000000, 0.000000, 0.008425) 74 H ( 0.000000, 0.000000, -0.000678) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +398.823825 Potential: -557.706461 External: +0.000000 XC: -392.073769 Entropy (-ST): -1.536188 Local: +24.117564 -------------------------- Free energy: -528.375029 Extrapolated: -527.606935 Dipole-layer corrected work functions: 5.650062, 6.268346 eV Spin contamination: 2.225838 electrons Fermi level: -5.95920 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.14653 0.28894 -5.91649 0.13160 0 341 -6.08946 0.26209 -5.90616 0.12347 0 342 -6.07204 0.25185 -5.83208 0.07302 0 343 -6.02256 0.21776 -5.82797 0.07070 1 340 -6.18002 0.30033 -5.96689 0.17307 1 341 -6.12884 0.28169 -5.88953 0.11085 1 342 -6.10166 0.26868 -5.83030 0.07201 1 343 -6.04788 0.23608 -5.74616 0.03539 No gap Forces in eV/Ang: 0 O -0.00048 -0.02003 -0.30795 1 O -0.00016 -0.00445 0.45272 2 O -0.46836 -0.00222 -0.66758 3 O 0.46867 -0.00212 -0.66721 4 O 0.00292 -0.00154 0.01252 5 O -0.00739 0.02330 0.16099 6 O -0.00840 0.00564 -0.05505 7 O 0.00650 0.00378 -0.06227 8 O 0.00036 0.02603 -0.00285 9 O 0.00192 0.00090 -0.00028 10 O -0.01206 -0.00066 0.03730 11 O 0.00876 -0.00465 0.03834 12 O -0.00310 -0.00123 0.00312 13 O -0.01028 0.00494 0.03312 14 O 0.00060 0.01683 -0.35764 15 O 0.00265 0.01210 0.43209 16 O -0.46145 -0.00310 -0.66706 17 O 0.46155 -0.00298 -0.66655 18 O 0.00735 -0.01613 0.00238 19 O -0.00726 -0.04279 0.44231 20 O -0.05049 0.00524 -0.03775 21 O 0.04778 0.00816 -0.04587 22 O -0.00732 -0.00223 0.00494 23 O -0.00335 -0.00493 0.00738 24 O 0.00792 -0.02152 0.00999 25 O -0.00688 -0.02120 0.00410 26 O 0.00952 -0.02975 -0.04150 27 O -0.00574 -0.01786 0.02294 28 O 0.02383 -0.01291 0.02815 29 O -0.00128 0.01039 -0.35456 30 O 0.00063 -0.01829 0.40815 31 O -0.47378 0.00535 -0.66711 32 O 0.47470 0.00515 -0.66679 33 O -0.00029 -0.01943 0.00448 34 O -0.00843 0.05616 0.45368 35 O -0.03749 -0.00979 -0.06595 36 O 0.03631 -0.00955 -0.06899 37 O -0.00251 0.02551 -0.02322 38 O -0.00196 -0.01401 -0.00513 39 O -0.00358 -0.00761 0.03414 40 O 0.01347 -0.00626 0.03033 41 O 0.00434 0.01293 0.00641 42 O -0.01049 0.02596 -0.00342 43 O 0.01688 0.02786 -0.00194 44 O 0.00048 0.00025 1.51082 45 O -0.00010 -0.00100 1.50720 46 O 0.00027 0.00167 1.51535 47 Ru -0.00022 -0.00483 1.64215 48 Ru -0.00117 0.01600 -2.45877 49 Ru 0.00176 0.01606 0.26499 50 Ru 0.00234 0.03578 -0.38955 51 Ru 0.00984 0.00389 0.00930 52 Ru 0.00897 -0.01237 -0.01199 53 Ru 0.00446 0.02349 -0.02719 54 Ru -0.01007 0.03120 0.02677 55 Ru 0.00004 -0.00019 1.64945 56 Ru -0.00077 0.00134 -2.43565 57 Ru -0.00932 -0.04510 0.34484 58 Ru 0.00412 0.02188 -0.34002 59 Ru 0.00633 -0.01007 -0.00527 60 Ru -0.00044 -0.01194 0.01130 61 Ru 0.00841 0.00020 0.00430 62 Ru -0.00018 0.00388 1.65064 63 Ru -0.00192 -0.01636 -2.45947 64 Ru -0.00191 0.06121 0.40099 65 Ru 0.00421 -0.08066 -0.31855 66 Ru 0.00304 0.01624 0.00191 67 Ru 0.01083 0.00279 0.00917 68 Ru 0.00513 -0.00796 -0.00526 69 O 0.00254 0.00327 0.00619 70 O -0.00242 -0.00811 -0.02480 71 Ni 0.00565 -0.04496 -0.00238 72 Ni 0.01996 -0.01636 -0.00046 73 O 0.00924 -0.00012 0.01517 74 H -0.00575 0.08767 0.03231 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O 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 3.196586 -0.001766 20.157419 ( 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 0.001670 0.013286 23.359827 ( 0.0000, 0.0000, 0.0000) 9 O 3.195436 -0.002080 22.761512 ( 0.0000, 0.0000, 0.0000) 10 O 1.251938 1.538183 21.395735 ( 0.0000, 0.0000, 0.0000) 11 O 5.138847 1.539475 21.397082 ( 0.0000, 0.0000, 0.0000) 12 O 0.009677 0.025647 25.708340 ( 0.0000, 0.0000, 0.0000) 13 O 4.412767 1.592195 24.672656 ( 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 3.193182 3.108257 20.170447 ( 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 0.005300 3.029423 23.338772 ( 0.0000, 0.0000, 0.0000) 23 O 3.192946 3.111279 22.684234 ( 0.0000, 0.0000, 0.0000) 24 O 1.237258 4.658721 21.425468 ( 0.0000, 0.0000, 0.0000) 25 O 5.154030 4.656479 21.426048 ( 0.0000, 0.0000, 0.0000) 26 O 0.006595 2.981292 25.924930 ( 0.0000, 0.0000, 0.0000) 27 O 4.412534 4.653251 24.682205 ( 0.0000, 0.0000, 0.0000) 28 O 1.971194 4.670649 24.717411 ( 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 3.195761 6.222214 20.169528 ( 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 -0.002535 6.313531 23.379913 ( 0.0000, 0.0000, 0.0000) 38 O 3.195208 6.226125 22.565051 ( 0.0000, 0.0000, 0.0000) 39 O 1.234931 7.779129 21.405833 ( 0.0000, 0.0000, 0.0000) 40 O 5.156122 7.779557 21.405638 ( 0.0000, 0.0000, 0.0000) 41 O -0.073053 6.240931 26.007989 ( 0.0000, 0.0000, 0.0000) 42 O 4.418047 7.758406 24.713188 ( 0.0000, 0.0000, 0.0000) 43 O 1.981973 7.744171 24.734190 ( 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 -0.002818 -0.003139 21.406095 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193475 1.546294 21.473748 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201853 -0.035428 24.914066 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005448 1.635378 24.708328 ( 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 -0.001930 3.094497 21.423700 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194911 4.639435 21.442139 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197933 3.178377 24.991954 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002503 6.214652 21.445421 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194711 7.812177 21.448165 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003110 7.781262 24.646093 ( 0.0000, 0.0000, 0.0000) 69 O 3.191538 3.070752 26.668368 ( 0.0000, 0.0000, 0.0000) 70 O 3.181643 0.080227 26.604274 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.203015 6.193111 24.513760 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.003251 4.621901 24.699435 ( 0.0000, 0.0000, 2.8000) 73 O 1.990159 1.592723 24.664184 ( 0.0000, 0.0000, 0.0000) 74 H 0.710047 6.218652 26.588450 ( 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 06:39:31 -2.97 +inf -527.625806 2 1 +4.4744 iter: 2 06:40:30 -3.01 -2.87 -529.738617 3 1 +2.3656 iter: 3 06:41:30 -2.97 -1.96 -527.543497 3 1 +3.7382 iter: 4 06:42:29 -3.66 -3.26 -527.594656 2 1 +4.1457 iter: 5 06:43:28 -3.90 -3.56 -527.603956 3 1 +4.3013 iter: 6 06:44:28 -4.34 -3.36 -527.609243 3 1 +4.3059 iter: 7 06:45:27 -4.86 -3.58 -527.609217 3 1 +4.2873 iter: 8 06:46:26 -5.43 -3.77 -527.608537 2 1 +4.2932 iter: 9 06:47:26 -5.74 -3.87 -527.608210 2 1 +4.3074 iter: 10 06:48:25 -5.57 -3.85 -527.610228 2 1 +4.2757 iter: 11 06:49:25 -5.61 -3.87 -527.608240 2 1 +4.2989 iter: 12 06:50:24 -5.94 -4.11 -527.609237 2 1 +4.2969 iter: 13 06:51:23 -6.53 -4.29 -527.609072 2 1 +4.2895 iter: 14 06:52:23 -6.63 -4.13 -527.609111 2 1 +4.2935 iter: 15 06:53:23 -6.93 -4.41 -527.608944 2 1 +4.2976 iter: 16 06:54:23 -7.23 -4.48 -527.609412 2 1 +4.2918 iter: 17 06:55:23 -7.57 -4.42 -527.609059 2 1 +4.2955 Converged after 17 iterations. Dipole moment: (-57.191675, -53.820530, -0.203843) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.290455) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002764) 1 O ( 0.000000, 0.000000, 0.025453) 2 O ( 0.000000, 0.000000, -0.012255) 3 O ( 0.000000, 0.000000, -0.012253) 4 O ( 0.000000, 0.000000, -0.017987) 5 O ( 0.000000, 0.000000, 0.009251) 6 O ( 0.000000, 0.000000, -0.000592) 7 O ( 0.000000, 0.000000, -0.000657) 8 O ( 0.000000, 0.000000, -0.038178) 9 O ( 0.000000, 0.000000, -0.020765) 10 O ( 0.000000, 0.000000, 0.000545) 11 O ( 0.000000, 0.000000, 0.000377) 12 O ( 0.000000, 0.000000, 0.019885) 13 O ( 0.000000, 0.000000, 0.008053) 14 O ( 0.000000, 0.000000, -0.005375) 15 O ( 0.000000, 0.000000, 0.023335) 16 O ( 0.000000, 0.000000, -0.012749) 17 O ( 0.000000, 0.000000, -0.012715) 18 O ( 0.000000, 0.000000, -0.007474) 19 O ( 0.000000, 0.000000, -0.000991) 20 O ( 0.000000, 0.000000, -0.000901) 21 O ( 0.000000, 0.000000, -0.000951) 22 O ( 0.000000, 0.000000, 0.048194) 23 O ( 0.000000, 0.000000, -0.009559) 24 O ( 0.000000, 0.000000, 0.000322) 25 O ( 0.000000, 0.000000, 0.000489) 26 O ( 0.000000, 0.000000, 0.260074) 27 O ( 0.000000, 0.000000, 0.040933) 28 O ( 0.000000, 0.000000, 0.044252) 29 O ( 0.000000, 0.000000, -0.006684) 30 O ( 0.000000, 0.000000, 0.021567) 31 O ( 0.000000, 0.000000, -0.012825) 32 O ( 0.000000, 0.000000, -0.012829) 33 O ( 0.000000, 0.000000, -0.006242) 34 O ( 0.000000, 0.000000, -0.000441) 35 O ( 0.000000, 0.000000, -0.000803) 36 O ( 0.000000, 0.000000, -0.000915) 37 O ( 0.000000, 0.000000, 0.018448) 38 O ( 0.000000, 0.000000, 0.042497) 39 O ( 0.000000, 0.000000, 0.001989) 40 O ( 0.000000, 0.000000, 0.002318) 41 O ( 0.000000, 0.000000, 0.049866) 42 O ( 0.000000, 0.000000, 0.023593) 43 O ( 0.000000, 0.000000, 0.022116) 44 O ( 0.000000, 0.000000, 0.140922) 45 O ( 0.000000, 0.000000, 0.137126) 46 O ( 0.000000, 0.000000, 0.138970) 47 Ru ( 0.000000, 0.000000, -0.178694) 48 Ru ( 0.000000, 0.000000, 0.574189) 49 Ru ( 0.000000, 0.000000, -0.060632) 50 Ru ( 0.000000, 0.000000, 0.055520) 51 Ru ( 0.000000, 0.000000, 0.017340) 52 Ru ( 0.000000, 0.000000, -0.067618) 53 Ru ( 0.000000, 0.000000, 0.027062) 54 Ru ( 0.000000, 0.000000, 0.691983) 55 Ru ( 0.000000, 0.000000, -0.193664) 56 Ru ( 0.000000, 0.000000, 0.558935) 57 Ru ( 0.000000, 0.000000, -0.075028) 58 Ru ( 0.000000, 0.000000, 0.042396) 59 Ru ( 0.000000, 0.000000, -0.161388) 60 Ru ( 0.000000, 0.000000, -0.094004) 61 Ru ( 0.000000, 0.000000, -0.019558) 62 Ru ( 0.000000, 0.000000, -0.204408) 63 Ru ( 0.000000, 0.000000, 0.577628) 64 Ru ( 0.000000, 0.000000, -0.062399) 65 Ru ( 0.000000, 0.000000, 0.000887) 66 Ru ( 0.000000, 0.000000, 0.080537) 67 Ru ( 0.000000, 0.000000, -0.192726) 68 Ru ( 0.000000, 0.000000, -0.404502) 69 O ( 0.000000, 0.000000, -0.031575) 70 O ( 0.000000, 0.000000, 0.006707) 71 Ni ( 0.000000, 0.000000, 1.003068) 72 Ni ( 0.000000, 0.000000, 1.128483) 73 O ( 0.000000, 0.000000, 0.008368) 74 H ( 0.000000, 0.000000, -0.000634) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +398.779144 Potential: -557.675954 External: +0.000000 XC: -392.056470 Entropy (-ST): -1.535643 Local: +24.112042 -------------------------- Free energy: -528.376881 Extrapolated: -527.609059 Dipole-layer corrected work functions: 5.650535, 6.268977 eV Spin contamination: 2.231561 electrons Fermi level: -5.95976 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.14789 0.28925 -5.91655 0.13121 0 341 -6.09066 0.26245 -5.90628 0.12314 0 342 -6.07396 0.25268 -5.83279 0.07310 0 343 -6.02450 0.21881 -5.82836 0.07061 1 340 -6.18235 0.30085 -5.96728 0.17293 1 341 -6.13032 0.28209 -5.89009 0.11085 1 342 -6.10243 0.26880 -5.83097 0.07207 1 343 -6.04882 0.23634 -5.74617 0.03522 No gap Forces in eV/Ang: 0 O -0.00046 -0.02025 -0.30795 1 O -0.00004 -0.00408 0.45184 2 O -0.46861 -0.00216 -0.66786 3 O 0.46891 -0.00204 -0.66750 4 O 0.00477 -0.00678 0.00674 5 O -0.00557 0.01699 0.16493 6 O -0.00854 0.00390 -0.05627 7 O 0.00668 0.00205 -0.06332 8 O 0.00251 0.03366 -0.02176 9 O 0.00028 0.01194 0.00157 10 O -0.00369 -0.00851 0.03684 11 O -0.00516 -0.01362 0.03358 12 O -0.00470 0.00682 -0.00011 13 O -0.01834 -0.00737 0.02851 14 O 0.00062 0.01642 -0.35897 15 O 0.00257 0.01225 0.43238 16 O -0.46174 -0.00322 -0.66724 17 O 0.46178 -0.00308 -0.66675 18 O 0.00890 -0.00948 0.01654 19 O -0.00557 -0.04045 0.44399 20 O -0.04980 0.00468 -0.03943 21 O 0.04713 0.00727 -0.04695 22 O -0.00927 0.00816 -0.03247 23 O 0.00327 -0.00412 0.02981 24 O 0.00564 -0.01009 0.00762 25 O -0.00680 -0.00247 0.00316 26 O -0.00725 -0.01384 -0.05543 27 O -0.00450 -0.03650 0.01798 28 O 0.03459 -0.01803 0.03292 29 O -0.00122 0.00914 -0.35537 30 O 0.00074 -0.01815 0.40860 31 O -0.47400 0.00532 -0.66729 32 O 0.47490 0.00510 -0.66697 33 O 0.00046 -0.01797 0.01008 34 O -0.00665 0.04504 0.46287 35 O -0.03853 -0.01037 -0.06578 36 O 0.03735 -0.00988 -0.06852 37 O 0.00537 0.03597 -0.06295 38 O -0.00063 -0.02718 0.01740 39 O -0.00530 0.00520 0.02436 40 O 0.00824 0.00626 0.03080 41 O 0.01265 -0.01265 0.00810 42 O -0.02250 -0.00244 -0.02455 43 O 0.02821 0.00191 -0.03569 44 O 0.00051 0.00039 1.51050 45 O -0.00009 -0.00100 1.50734 46 O 0.00024 0.00205 1.51524 47 Ru -0.00019 -0.00458 1.64181 48 Ru -0.00115 0.01631 -2.46016 49 Ru 0.00090 0.01508 0.26535 50 Ru 0.00197 0.03416 -0.38866 51 Ru 0.01013 0.00496 0.00017 52 Ru 0.00192 -0.00973 -0.01207 53 Ru 0.00969 -0.00822 -0.00470 54 Ru -0.00831 0.04673 0.03741 55 Ru 0.00006 -0.00022 1.64982 56 Ru -0.00066 0.00116 -2.43797 57 Ru -0.00899 -0.04644 0.33802 58 Ru 0.00377 0.02524 -0.33849 59 Ru 0.00445 -0.06004 0.02188 60 Ru 0.00017 0.00342 -0.01932 61 Ru 0.00614 0.04251 0.01179 62 Ru -0.00011 0.00354 1.65075 63 Ru -0.00188 -0.01653 -2.46098 64 Ru -0.00222 0.05859 0.40175 65 Ru 0.00369 -0.07949 -0.31492 66 Ru 0.00214 0.04260 -0.00837 67 Ru 0.00821 -0.00370 0.00382 68 Ru -0.00727 -0.00446 0.05398 69 O 0.00290 -0.00589 0.00259 70 O 0.00274 0.00157 -0.00972 71 Ni 0.00619 -0.00653 -0.00760 72 Ni 0.01469 -0.03585 0.01808 73 O 0.01584 -0.00734 0.00779 74 H -0.01858 0.06648 0.02126 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O 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 3.196692 -0.002249 20.157583 ( 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 0.001637 0.013995 23.359612 ( 0.0000, 0.0000, 0.0000) 9 O 3.195821 -0.002478 22.761435 ( 0.0000, 0.0000, 0.0000) 10 O 1.251847 1.537814 21.396167 ( 0.0000, 0.0000, 0.0000) 11 O 5.139413 1.538994 21.397591 ( 0.0000, 0.0000, 0.0000) 12 O 0.009846 0.025602 25.707967 ( 0.0000, 0.0000, 0.0000) 13 O 4.412714 1.592877 24.674065 ( 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 3.193431 3.107348 20.170226 ( 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 0.005015 3.028399 23.339632 ( 0.0000, 0.0000, 0.0000) 23 O 3.192732 3.110552 22.683945 ( 0.0000, 0.0000, 0.0000) 24 O 1.237428 4.656898 21.426459 ( 0.0000, 0.0000, 0.0000) 25 O 5.154000 4.654609 21.426641 ( 0.0000, 0.0000, 0.0000) 26 O 0.006850 2.979245 25.928017 ( 0.0000, 0.0000, 0.0000) 27 O 4.412952 4.652156 24.684507 ( 0.0000, 0.0000, 0.0000) 28 O 1.971331 4.669235 24.719940 ( 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 3.195725 6.220981 20.169528 ( 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 -0.002638 6.313352 23.380242 ( 0.0000, 0.0000, 0.0000) 38 O 3.195197 6.225182 22.565168 ( 0.0000, 0.0000, 0.0000) 39 O 1.234972 7.777951 21.406857 ( 0.0000, 0.0000, 0.0000) 40 O 5.156745 7.778366 21.406242 ( 0.0000, 0.0000, 0.0000) 41 O -0.071278 6.243350 26.008724 ( 0.0000, 0.0000, 0.0000) 42 O 4.418105 7.759323 24.713213 ( 0.0000, 0.0000, 0.0000) 43 O 1.982087 7.745123 24.734382 ( 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 -0.002397 -0.003800 21.406314 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193910 1.545530 21.473233 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201974 -0.034762 24.912920 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005339 1.636299 24.709823 ( 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 -0.001646 3.093542 21.423873 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194961 4.638289 21.442506 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198149 3.177755 24.994573 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002323 6.213470 21.445934 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195169 7.811218 21.448105 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003183 7.781810 24.645186 ( 0.0000, 0.0000, 0.0000) 69 O 3.191800 3.070857 26.670926 ( 0.0000, 0.0000, 0.0000) 70 O 3.181447 0.079942 26.603221 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.203094 6.191726 24.514129 ( 0.0000, 0.0000, 2.8000) 72 Ni -0.002142 4.622033 24.701698 ( 0.0000, 0.0000, 2.8000) 73 O 1.990350 1.593203 24.665003 ( 0.0000, 0.0000, 0.0000) 74 H 0.710092 6.230500 26.591868 ( 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 06:57:37 -3.40 +inf -527.630935 2 1 +4.1658 iter: 2 06:58:37 -3.37 -3.04 -528.598944 3 1 +4.9044 iter: 3 06:59:36 -3.39 -2.06 -527.606972 3 1 +4.3891 iter: 4 07:00:36 -4.03 -3.45 -527.613336 3 1 +4.2944 iter: 5 07:01:36 -4.52 -3.60 -527.611814 2 1 +4.2927 iter: 6 07:02:35 -5.10 -3.92 -527.609827 2 1 +4.3247 iter: 7 07:03:34 -5.69 -3.76 -527.609756 2 1 +4.3249 iter: 8 07:04:34 -5.89 -3.85 -527.610807 2 1 +4.3051 iter: 9 07:05:34 -5.95 -4.05 -527.611633 2 1 +4.2955 iter: 10 07:06:33 -5.97 -4.03 -527.611178 2 1 +4.2937 iter: 11 07:07:32 -6.16 -4.06 -527.610972 2 1 +4.3048 iter: 12 07:08:32 -6.35 -4.46 -527.611643 2 1 +4.2943 iter: 13 07:09:32 -6.75 -4.07 -527.610757 2 1 +4.3055 iter: 14 07:10:32 -7.30 -4.65 -527.610965 2 1 +4.3061 iter: 15 07:11:32 -7.55 -4.71 -527.611160 2 1 +4.3045 Converged after 15 iterations. Dipole moment: (-57.360987, -53.790596, -0.203895) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.304513) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002761) 1 O ( 0.000000, 0.000000, 0.025417) 2 O ( 0.000000, 0.000000, -0.012385) 3 O ( 0.000000, 0.000000, -0.012383) 4 O ( 0.000000, 0.000000, -0.017918) 5 O ( 0.000000, 0.000000, 0.009298) 6 O ( 0.000000, 0.000000, -0.000595) 7 O ( 0.000000, 0.000000, -0.000652) 8 O ( 0.000000, 0.000000, -0.038502) 9 O ( 0.000000, 0.000000, -0.020784) 10 O ( 0.000000, 0.000000, 0.000514) 11 O ( 0.000000, 0.000000, 0.000354) 12 O ( 0.000000, 0.000000, 0.019952) 13 O ( 0.000000, 0.000000, 0.008038) 14 O ( 0.000000, 0.000000, -0.005372) 15 O ( 0.000000, 0.000000, 0.023312) 16 O ( 0.000000, 0.000000, -0.012878) 17 O ( 0.000000, 0.000000, -0.012846) 18 O ( 0.000000, 0.000000, -0.007510) 19 O ( 0.000000, 0.000000, -0.001058) 20 O ( 0.000000, 0.000000, -0.000892) 21 O ( 0.000000, 0.000000, -0.000944) 22 O ( 0.000000, 0.000000, 0.048727) 23 O ( 0.000000, 0.000000, -0.009750) 24 O ( 0.000000, 0.000000, 0.000293) 25 O ( 0.000000, 0.000000, 0.000455) 26 O ( 0.000000, 0.000000, 0.262957) 27 O ( 0.000000, 0.000000, 0.041396) 28 O ( 0.000000, 0.000000, 0.044837) 29 O ( 0.000000, 0.000000, -0.006683) 30 O ( 0.000000, 0.000000, 0.021545) 31 O ( 0.000000, 0.000000, -0.012976) 32 O ( 0.000000, 0.000000, -0.012983) 33 O ( 0.000000, 0.000000, -0.006252) 34 O ( 0.000000, 0.000000, -0.000439) 35 O ( 0.000000, 0.000000, -0.000816) 36 O ( 0.000000, 0.000000, -0.000923) 37 O ( 0.000000, 0.000000, 0.018513) 38 O ( 0.000000, 0.000000, 0.042470) 39 O ( 0.000000, 0.000000, 0.001996) 40 O ( 0.000000, 0.000000, 0.002328) 41 O ( 0.000000, 0.000000, 0.049832) 42 O ( 0.000000, 0.000000, 0.023582) 43 O ( 0.000000, 0.000000, 0.022037) 44 O ( 0.000000, 0.000000, 0.141700) 45 O ( 0.000000, 0.000000, 0.137887) 46 O ( 0.000000, 0.000000, 0.139746) 47 Ru ( 0.000000, 0.000000, -0.180497) 48 Ru ( 0.000000, 0.000000, 0.576778) 49 Ru ( 0.000000, 0.000000, -0.061138) 50 Ru ( 0.000000, 0.000000, 0.055736) 51 Ru ( 0.000000, 0.000000, 0.017543) 52 Ru ( 0.000000, 0.000000, -0.067081) 53 Ru ( 0.000000, 0.000000, 0.027036) 54 Ru ( 0.000000, 0.000000, 0.697552) 55 Ru ( 0.000000, 0.000000, -0.195112) 56 Ru ( 0.000000, 0.000000, 0.561668) 57 Ru ( 0.000000, 0.000000, -0.075179) 58 Ru ( 0.000000, 0.000000, 0.042636) 59 Ru ( 0.000000, 0.000000, -0.161553) 60 Ru ( 0.000000, 0.000000, -0.095632) 61 Ru ( 0.000000, 0.000000, -0.019971) 62 Ru ( 0.000000, 0.000000, -0.206412) 63 Ru ( 0.000000, 0.000000, 0.580444) 64 Ru ( 0.000000, 0.000000, -0.062599) 65 Ru ( 0.000000, 0.000000, 0.000555) 66 Ru ( 0.000000, 0.000000, 0.081235) 67 Ru ( 0.000000, 0.000000, -0.191780) 68 Ru ( 0.000000, 0.000000, -0.408562) 69 O ( 0.000000, 0.000000, -0.031984) 70 O ( 0.000000, 0.000000, 0.006760) 71 Ni ( 0.000000, 0.000000, 1.005722) 72 Ni ( 0.000000, 0.000000, 1.132026) 73 O ( 0.000000, 0.000000, 0.008362) 74 H ( 0.000000, 0.000000, -0.000620) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +398.867868 Potential: -557.743327 External: +0.000000 XC: -392.078900 Entropy (-ST): -1.533514 Local: +24.109956 -------------------------- Free energy: -528.377917 Extrapolated: -527.611160 Dipole-layer corrected work functions: 5.649934, 6.268535 eV Spin contamination: 2.244341 electrons Fermi level: -5.95923 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.14783 0.28943 -5.91647 0.13156 0 341 -6.09042 0.26261 -5.90528 0.12276 0 342 -6.07456 0.25337 -5.83211 0.07302 0 343 -6.02473 0.21937 -5.82797 0.07068 1 340 -6.18396 0.30147 -5.96694 0.17308 1 341 -6.13047 0.28238 -5.88967 0.11093 1 342 -6.10218 0.26894 -5.83022 0.07194 1 343 -6.04810 0.23620 -5.74443 0.03484 No gap Forces in eV/Ang: 0 O -0.00042 -0.02036 -0.30731 1 O 0.00002 -0.00384 0.45151 2 O -0.46856 -0.00217 -0.66768 3 O 0.46883 -0.00204 -0.66733 4 O 0.00488 -0.00714 0.00385 5 O -0.00430 0.01361 0.16913 6 O -0.00797 0.00317 -0.05614 7 O 0.00625 0.00132 -0.06269 8 O 0.00247 0.02586 -0.01697 9 O 0.00084 0.01434 0.00337 10 O 0.00614 -0.01187 0.02916 11 O -0.01247 -0.01586 0.02505 12 O -0.00548 0.01171 0.00442 13 O -0.01488 -0.00489 0.02645 14 O 0.00069 0.01613 -0.35881 15 O 0.00246 0.01249 0.43181 16 O -0.46172 -0.00325 -0.66703 17 O 0.46172 -0.00311 -0.66656 18 O 0.00901 -0.00671 0.01769 19 O -0.00456 -0.04238 0.44924 20 O -0.04913 0.00407 -0.03979 21 O 0.04658 0.00641 -0.04676 22 O -0.00954 0.00950 -0.02544 23 O 0.00565 0.00075 0.02413 24 O -0.00275 -0.00815 0.00707 25 O 0.00067 0.00369 0.00285 26 O -0.01360 0.01473 -0.05020 27 O 0.00263 -0.02912 0.02306 28 O 0.02960 -0.01196 0.04024 29 O -0.00114 0.00796 -0.35450 30 O 0.00081 -0.01802 0.40820 31 O -0.47394 0.00531 -0.66714 32 O 0.47484 0.00507 -0.66682 33 O 0.00068 -0.01154 0.01044 34 O -0.00570 0.04025 0.46680 35 O -0.03842 -0.01110 -0.06470 36 O 0.03731 -0.01036 -0.06726 37 O 0.00734 0.02500 -0.05011 38 O -0.00008 -0.03122 0.01689 39 O 0.00009 0.01112 0.01303 40 O 0.00174 0.01063 0.02416 41 O 0.00457 0.02129 0.01144 42 O -0.01662 -0.01280 -0.02956 43 O 0.01842 -0.00971 -0.04257 44 O 0.00053 0.00046 1.51105 45 O -0.00008 -0.00084 1.50804 46 O 0.00021 0.00223 1.51589 47 Ru -0.00018 -0.00449 1.64132 48 Ru -0.00111 0.01645 -2.45837 49 Ru 0.00040 0.01402 0.26668 50 Ru 0.00153 0.03361 -0.38625 51 Ru 0.00627 0.00432 0.00093 52 Ru -0.00246 -0.00308 -0.00038 53 Ru 0.00704 -0.02383 0.01404 54 Ru -0.00426 0.02686 0.02442 55 Ru 0.00007 -0.00032 1.64964 56 Ru -0.00057 0.00095 -2.43663 57 Ru -0.00858 -0.04785 0.33897 58 Ru 0.00343 0.02706 -0.33503 59 Ru -0.00016 -0.05550 0.02476 60 Ru 0.00063 0.00153 -0.01641 61 Ru 0.00287 0.03832 0.02081 62 Ru -0.00006 0.00345 1.65033 63 Ru -0.00185 -0.01653 -2.45947 64 Ru -0.00246 0.05703 0.40460 65 Ru 0.00327 -0.07926 -0.31190 66 Ru 0.00116 0.03968 -0.01365 67 Ru 0.00406 -0.00793 0.00765 68 Ru -0.00860 -0.00203 0.06681 69 O 0.00350 -0.00810 0.00400 70 O 0.00464 0.00205 -0.00508 71 Ni 0.00727 0.00979 -0.00490 72 Ni 0.01221 -0.03607 0.01600 73 O 0.01308 -0.00357 0.00574 74 H -0.02120 0.04604 0.02210 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O 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 3.197047 -0.003833 20.157822 ( 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 0.001598 0.015450 23.358197 ( 0.0000, 0.0000, 0.0000) 9 O 3.196860 -0.003246 22.761237 ( 0.0000, 0.0000, 0.0000) 10 O 1.252260 1.536007 21.396995 ( 0.0000, 0.0000, 0.0000) 11 O 5.140160 1.536864 21.398450 ( 0.0000, 0.0000, 0.0000) 12 O 0.010284 0.026364 25.706808 ( 0.0000, 0.0000, 0.0000) 13 O 4.412182 1.594600 24.677735 ( 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 3.194144 3.105008 20.170058 ( 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 0.004259 3.024378 23.341531 ( 0.0000, 0.0000, 0.0000) 23 O 3.192505 3.108727 22.682949 ( 0.0000, 0.0000, 0.0000) 24 O 1.237381 4.651829 21.429359 ( 0.0000, 0.0000, 0.0000) 25 O 5.154367 4.649707 21.428456 ( 0.0000, 0.0000, 0.0000) 26 O 0.007143 2.973692 25.937530 ( 0.0000, 0.0000, 0.0000) 27 O 4.414264 4.648844 24.691428 ( 0.0000, 0.0000, 0.0000) 28 O 1.971972 4.665299 24.727658 ( 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 3.195636 6.217710 20.169678 ( 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 -0.002662 6.313530 23.380597 ( 0.0000, 0.0000, 0.0000) 38 O 3.195213 6.221997 22.565688 ( 0.0000, 0.0000, 0.0000) 39 O 1.235245 7.775151 21.409014 ( 0.0000, 0.0000, 0.0000) 40 O 5.158164 7.775475 21.407612 ( 0.0000, 0.0000, 0.0000) 41 O -0.066718 6.252923 26.011887 ( 0.0000, 0.0000, 0.0000) 42 O 4.418011 7.761194 24.712572 ( 0.0000, 0.0000, 0.0000) 43 O 1.982527 7.747273 24.733671 ( 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 -0.001333 -0.005722 21.406524 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194847 1.543466 21.472019 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202402 -0.033971 24.911096 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005149 1.638991 24.714291 ( 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 -0.001032 3.089496 21.424653 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195125 4.635233 21.443209 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198617 3.176603 25.002781 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001869 6.210917 21.446775 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196281 7.808500 21.448145 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003184 7.783487 24.644282 ( 0.0000, 0.0000, 0.0000) 69 O 3.192670 3.070623 26.678407 ( 0.0000, 0.0000, 0.0000) 70 O 3.181191 0.079402 26.600869 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.203368 6.188563 24.514893 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.000689 4.621498 24.709301 ( 0.0000, 0.0000, 2.8000) 73 O 1.991306 1.594509 24.667023 ( 0.0000, 0.0000, 0.0000) 74 H 0.710078 6.263947 26.601838 ( 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 07:13:46 -2.51 +inf -527.673109 3 1 +4.6281 iter: 2 07:14:45 -2.54 -2.66 -534.234175 3 1 +2.4054 iter: 3 07:15:45 -2.53 -1.71 -527.504673 3 1 +3.5824 iter: 4 07:16:44 -3.21 -3.00 -527.590712 2 1 +4.1175 iter: 5 07:17:44 -3.50 -3.34 -527.607751 3 1 +4.3252 iter: 6 07:18:44 -3.96 -3.27 -527.614614 3 1 +4.3718 iter: 7 07:19:43 -4.47 -3.30 -527.616139 3 1 +4.3195 iter: 8 07:20:43 -5.03 -3.51 -527.614903 2 1 +4.3102 iter: 9 07:21:43 -5.22 -3.67 -527.612862 2 1 +4.3594 iter: 10 07:22:43 -5.10 -3.56 -527.615250 2 1 +4.3226 iter: 11 07:23:42 -5.07 -3.88 -527.613507 2 1 +4.3382 iter: 12 07:24:42 -5.43 -4.02 -527.614469 2 1 +4.3418 iter: 13 07:25:41 -5.97 -3.99 -527.614632 2 1 +4.3279 iter: 14 07:26:41 -6.30 -3.96 -527.614651 2 1 +4.3286 iter: 15 07:27:40 -6.66 -4.20 -527.613815 2 1 +4.3427 iter: 16 07:28:39 -6.78 -4.11 -527.614876 2 1 +4.3300 iter: 17 07:29:38 -6.91 -4.20 -527.614529 2 1 +4.3304 iter: 18 07:30:38 -6.88 -4.37 -527.614365 2 1 +4.3359 iter: 19 07:31:37 -7.00 -4.58 -527.614324 2 1 +4.3359 iter: 20 07:32:37 -7.30 -4.57 -527.614482 2 1 +4.3364 iter: 21 07:33:36 -7.29 -4.74 -527.614009 2 1 +4.3443 iter: 22 07:34:36 -7.42 -4.38 -527.614498 2 1 +4.3387 Converged after 22 iterations. Dipole moment: (-57.783121, -53.676974, -0.200890) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.338231) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002690) 1 O ( 0.000000, 0.000000, 0.025466) 2 O ( 0.000000, 0.000000, -0.012180) 3 O ( 0.000000, 0.000000, -0.012178) 4 O ( 0.000000, 0.000000, -0.017858) 5 O ( 0.000000, 0.000000, 0.009251) 6 O ( 0.000000, 0.000000, -0.000600) 7 O ( 0.000000, 0.000000, -0.000641) 8 O ( 0.000000, 0.000000, -0.038460) 9 O ( 0.000000, 0.000000, -0.020546) 10 O ( 0.000000, 0.000000, 0.000431) 11 O ( 0.000000, 0.000000, 0.000292) 12 O ( 0.000000, 0.000000, 0.019583) 13 O ( 0.000000, 0.000000, 0.007956) 14 O ( 0.000000, 0.000000, -0.005244) 15 O ( 0.000000, 0.000000, 0.023386) 16 O ( 0.000000, 0.000000, -0.012665) 17 O ( 0.000000, 0.000000, -0.012640) 18 O ( 0.000000, 0.000000, -0.007651) 19 O ( 0.000000, 0.000000, -0.001000) 20 O ( 0.000000, 0.000000, -0.000879) 21 O ( 0.000000, 0.000000, -0.000933) 22 O ( 0.000000, 0.000000, 0.050225) 23 O ( 0.000000, 0.000000, -0.010253) 24 O ( 0.000000, 0.000000, 0.000303) 25 O ( 0.000000, 0.000000, 0.000464) 26 O ( 0.000000, 0.000000, 0.263702) 27 O ( 0.000000, 0.000000, 0.042609) 28 O ( 0.000000, 0.000000, 0.046352) 29 O ( 0.000000, 0.000000, -0.006567) 30 O ( 0.000000, 0.000000, 0.021595) 31 O ( 0.000000, 0.000000, -0.012800) 32 O ( 0.000000, 0.000000, -0.012814) 33 O ( 0.000000, 0.000000, -0.006264) 34 O ( 0.000000, 0.000000, -0.000497) 35 O ( 0.000000, 0.000000, -0.000843) 36 O ( 0.000000, 0.000000, -0.000937) 37 O ( 0.000000, 0.000000, 0.019044) 38 O ( 0.000000, 0.000000, 0.042339) 39 O ( 0.000000, 0.000000, 0.001998) 40 O ( 0.000000, 0.000000, 0.002340) 41 O ( 0.000000, 0.000000, 0.049338) 42 O ( 0.000000, 0.000000, 0.024011) 43 O ( 0.000000, 0.000000, 0.022445) 44 O ( 0.000000, 0.000000, 0.140864) 45 O ( 0.000000, 0.000000, 0.137042) 46 O ( 0.000000, 0.000000, 0.138980) 47 Ru ( 0.000000, 0.000000, -0.178187) 48 Ru ( 0.000000, 0.000000, 0.573271) 49 Ru ( 0.000000, 0.000000, -0.060751) 50 Ru ( 0.000000, 0.000000, 0.055381) 51 Ru ( 0.000000, 0.000000, 0.017498) 52 Ru ( 0.000000, 0.000000, -0.066538) 53 Ru ( 0.000000, 0.000000, 0.026198) 54 Ru ( 0.000000, 0.000000, 0.697961) 55 Ru ( 0.000000, 0.000000, -0.191905) 56 Ru ( 0.000000, 0.000000, 0.558546) 57 Ru ( 0.000000, 0.000000, -0.074350) 58 Ru ( 0.000000, 0.000000, 0.042472) 59 Ru ( 0.000000, 0.000000, -0.157906) 60 Ru ( 0.000000, 0.000000, -0.099553) 61 Ru ( 0.000000, 0.000000, -0.020063) 62 Ru ( 0.000000, 0.000000, -0.203849) 63 Ru ( 0.000000, 0.000000, 0.577572) 64 Ru ( 0.000000, 0.000000, -0.062069) 65 Ru ( 0.000000, 0.000000, -0.000057) 66 Ru ( 0.000000, 0.000000, 0.083466) 67 Ru ( 0.000000, 0.000000, -0.190712) 68 Ru ( 0.000000, 0.000000, -0.411528) 69 O ( 0.000000, 0.000000, -0.031986) 70 O ( 0.000000, 0.000000, 0.005946) 71 Ni ( 0.000000, 0.000000, 1.017128) 72 Ni ( 0.000000, 0.000000, 1.146015) 73 O ( 0.000000, 0.000000, 0.008324) 74 H ( 0.000000, 0.000000, -0.000557) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +399.238625 Potential: -558.063665 External: +0.000000 XC: -392.128850 Entropy (-ST): -1.530101 Local: +24.104443 -------------------------- Free energy: -528.379548 Extrapolated: -527.614498 Dipole-layer corrected work functions: 5.649988, 6.259470 eV Spin contamination: 2.236482 electrons Fermi level: -5.95473 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.14460 0.28991 -5.91078 0.13062 0 341 -6.08807 0.26380 -5.89990 0.12208 0 342 -6.07371 0.25557 -5.82784 0.07315 0 343 -6.02258 0.22113 -5.82342 0.07066 1 340 -6.18530 0.30312 -5.96185 0.17259 1 341 -6.12769 0.28312 -5.88468 0.11057 1 342 -6.09780 0.26900 -5.82596 0.07208 1 343 -6.04296 0.23577 -5.73772 0.03416 No gap Forces in eV/Ang: 0 O -0.00048 -0.02113 -0.30549 1 O 0.00003 -0.00297 0.45160 2 O -0.46820 -0.00229 -0.66742 3 O 0.46842 -0.00215 -0.66710 4 O 0.00431 -0.00867 -0.00360 5 O -0.00180 0.00551 0.17134 6 O -0.00842 0.00159 -0.05608 7 O 0.00732 -0.00037 -0.06192 8 O 0.00201 0.02749 0.00968 9 O -0.00112 0.01659 0.00285 10 O 0.02217 -0.00654 0.01296 11 O -0.02272 -0.00769 0.00718 12 O -0.01038 0.00326 0.03684 13 O 0.00807 -0.00983 0.01681 14 O 0.00072 0.01538 -0.35782 15 O 0.00208 0.01298 0.43128 16 O -0.46159 -0.00332 -0.66676 17 O 0.46151 -0.00316 -0.66633 18 O 0.00831 0.00158 0.01829 19 O -0.00277 -0.04906 0.45763 20 O -0.04903 0.00202 -0.04095 21 O 0.04690 0.00390 -0.04705 22 O -0.01006 0.01013 -0.01219 23 O 0.00898 0.00507 0.03217 24 O -0.01747 0.02697 -0.00516 25 O 0.00934 0.04475 -0.00827 26 O -0.01226 0.08620 -0.07944 27 O 0.03261 -0.02913 0.05882 28 O 0.02508 -0.01298 0.03525 29 O -0.00100 0.00511 -0.35255 30 O 0.00094 -0.01753 0.40887 31 O -0.47353 0.00531 -0.66688 32 O 0.47447 0.00503 -0.66658 33 O 0.00197 0.00496 0.01153 34 O -0.00402 0.02909 0.47507 35 O -0.03928 -0.01318 -0.06420 36 O 0.03845 -0.01199 -0.06673 37 O 0.01132 0.01162 -0.02386 38 O -0.00063 -0.02905 0.01575 39 O 0.00926 0.02018 -0.01430 40 O -0.01638 0.02048 0.00583 41 O 0.02435 0.01317 0.02962 42 O -0.00736 -0.03607 -0.03028 43 O -0.00416 -0.03808 -0.04134 44 O 0.00056 0.00083 1.51041 45 O -0.00007 -0.00036 1.50752 46 O 0.00014 0.00254 1.51529 47 Ru -0.00014 -0.00434 1.64225 48 Ru -0.00098 0.01696 -2.45705 49 Ru 0.00030 0.01068 0.26500 50 Ru -0.00008 0.03511 -0.38766 51 Ru -0.00242 0.00060 0.01534 52 Ru -0.00586 0.00305 0.02512 53 Ru -0.00127 -0.04572 0.00543 54 Ru 0.00264 -0.01470 -0.02337 55 Ru 0.00012 -0.00045 1.65108 56 Ru -0.00037 0.00023 -2.43627 57 Ru -0.00660 -0.05176 0.33406 58 Ru 0.00228 0.03018 -0.33250 59 Ru -0.00833 -0.04207 0.03240 60 Ru 0.00263 -0.00801 -0.01545 61 Ru 0.00446 0.01911 0.02192 62 Ru 0.00007 0.00315 1.65128 63 Ru -0.00182 -0.01666 -2.45879 64 Ru -0.00268 0.05250 0.40529 65 Ru 0.00207 -0.07661 -0.31345 66 Ru 0.00035 0.02592 -0.00992 67 Ru -0.00203 -0.01201 0.00898 68 Ru -0.01029 0.01561 0.05150 69 O 0.00168 -0.01792 0.01126 70 O 0.00863 0.00486 0.04491 71 Ni 0.00890 0.04217 -0.00022 72 Ni 0.00447 -0.04392 0.02214 73 O -0.00549 -0.00117 0.00315 74 H -0.03358 -0.00823 0.00742 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O 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 3.197113 -0.003550 20.157903 ( 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 0.001621 0.016572 23.358630 ( 0.0000, 0.0000, 0.0000) 9 O 3.196641 -0.002706 22.761384 ( 0.0000, 0.0000, 0.0000) 10 O 1.252293 1.536231 21.398023 ( 0.0000, 0.0000, 0.0000) 11 O 5.139778 1.537017 21.399412 ( 0.0000, 0.0000, 0.0000) 12 O 0.009869 0.026235 25.707426 ( 0.0000, 0.0000, 0.0000) 13 O 4.412170 1.594167 24.678104 ( 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 3.194325 3.105002 20.170571 ( 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 0.004123 3.024604 23.340575 ( 0.0000, 0.0000, 0.0000) 23 O 3.192647 3.109082 22.683849 ( 0.0000, 0.0000, 0.0000) 24 O 1.237168 4.652741 21.428888 ( 0.0000, 0.0000, 0.0000) 25 O 5.154387 4.650963 21.428054 ( 0.0000, 0.0000, 0.0000) 26 O 0.006746 2.975457 25.933583 ( 0.0000, 0.0000, 0.0000) 27 O 4.414806 4.648346 24.691441 ( 0.0000, 0.0000, 0.0000) 28 O 1.972437 4.665341 24.727580 ( 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 3.195669 6.218058 20.169952 ( 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 -0.002489 6.315120 23.379129 ( 0.0000, 0.0000, 0.0000) 38 O 3.195166 6.221895 22.565851 ( 0.0000, 0.0000, 0.0000) 39 O 1.235374 7.776073 21.409092 ( 0.0000, 0.0000, 0.0000) 40 O 5.157796 7.776458 21.408169 ( 0.0000, 0.0000, 0.0000) 41 O -0.067422 6.251755 26.012073 ( 0.0000, 0.0000, 0.0000) 42 O 4.417763 7.760981 24.712052 ( 0.0000, 0.0000, 0.0000) 43 O 1.982671 7.747092 24.732983 ( 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 -0.001375 -0.005157 21.407032 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194694 1.543728 21.472445 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202381 -0.034417 24.911233 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005005 1.638639 24.713316 ( 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 -0.001187 3.089179 21.424810 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195105 4.635541 21.442879 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198747 3.177162 25.001476 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001902 6.212287 21.446242 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196259 7.808859 21.448426 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003092 7.783367 24.645663 ( 0.0000, 0.0000, 0.0000) 69 O 3.192642 3.070322 26.677083 ( 0.0000, 0.0000, 0.0000) 70 O 3.181423 0.079387 26.601446 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.203669 6.189086 24.514406 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.000650 4.620674 24.708295 ( 0.0000, 0.0000, 2.8000) 73 O 1.991195 1.594128 24.666990 ( 0.0000, 0.0000, 0.0000) 74 H 0.709457 6.258508 26.600613 ( 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 07:36:49 -3.79 +inf -527.620735 3 1 +4.4229 iter: 2 07:37:48 -3.62 -3.13 -528.202052 3 1 +3.2551 iter: 3 07:38:47 -3.54 -2.24 -527.591491 2 1 +4.0892 iter: 4 07:39:47 -4.20 -3.38 -527.613360 3 1 +4.2335 iter: 5 07:40:46 -4.57 -3.70 -527.613242 3 1 +4.3128 iter: 6 07:41:46 -4.94 -3.99 -527.615383 2 1 +4.3211 iter: 7 07:42:45 -5.49 -4.14 -527.615694 2 1 +4.3184 iter: 8 07:43:44 -5.97 -4.06 -527.615176 2 1 +4.3279 iter: 9 07:44:43 -6.32 -4.26 -527.615277 2 1 +4.3327 iter: 10 07:45:43 -6.37 -4.36 -527.615270 2 1 +4.3296 iter: 11 07:46:42 -6.48 -4.52 -527.614806 2 1 +4.3363 iter: 12 07:47:41 -6.83 -4.36 -527.615674 2 1 +4.3295 iter: 13 07:48:40 -7.01 -4.50 -527.615364 2 1 +4.3263 iter: 14 07:49:39 -7.17 -4.43 -527.615070 2 1 +4.3322 iter: 15 07:50:39 -7.74 -4.62 -527.615263 2 1 +4.3312 Converged after 15 iterations. Dipole moment: (-57.681357, -53.827296, -0.200756) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.329914) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002737) 1 O ( 0.000000, 0.000000, 0.025469) 2 O ( 0.000000, 0.000000, -0.012262) 3 O ( 0.000000, 0.000000, -0.012260) 4 O ( 0.000000, 0.000000, -0.017967) 5 O ( 0.000000, 0.000000, 0.009353) 6 O ( 0.000000, 0.000000, -0.000589) 7 O ( 0.000000, 0.000000, -0.000630) 8 O ( 0.000000, 0.000000, -0.038825) 9 O ( 0.000000, 0.000000, -0.020659) 10 O ( 0.000000, 0.000000, 0.000439) 11 O ( 0.000000, 0.000000, 0.000310) 12 O ( 0.000000, 0.000000, 0.019003) 13 O ( 0.000000, 0.000000, 0.007877) 14 O ( 0.000000, 0.000000, -0.005317) 15 O ( 0.000000, 0.000000, 0.023381) 16 O ( 0.000000, 0.000000, -0.012742) 17 O ( 0.000000, 0.000000, -0.012718) 18 O ( 0.000000, 0.000000, -0.007713) 19 O ( 0.000000, 0.000000, -0.000961) 20 O ( 0.000000, 0.000000, -0.000875) 21 O ( 0.000000, 0.000000, -0.000928) 22 O ( 0.000000, 0.000000, 0.050348) 23 O ( 0.000000, 0.000000, -0.010328) 24 O ( 0.000000, 0.000000, 0.000336) 25 O ( 0.000000, 0.000000, 0.000499) 26 O ( 0.000000, 0.000000, 0.263020) 27 O ( 0.000000, 0.000000, 0.042679) 28 O ( 0.000000, 0.000000, 0.046413) 29 O ( 0.000000, 0.000000, -0.006668) 30 O ( 0.000000, 0.000000, 0.021579) 31 O ( 0.000000, 0.000000, -0.012892) 32 O ( 0.000000, 0.000000, -0.012906) 33 O ( 0.000000, 0.000000, -0.006306) 34 O ( 0.000000, 0.000000, -0.000538) 35 O ( 0.000000, 0.000000, -0.000832) 36 O ( 0.000000, 0.000000, -0.000925) 37 O ( 0.000000, 0.000000, 0.018844) 38 O ( 0.000000, 0.000000, 0.042294) 39 O ( 0.000000, 0.000000, 0.002024) 40 O ( 0.000000, 0.000000, 0.002364) 41 O ( 0.000000, 0.000000, 0.049051) 42 O ( 0.000000, 0.000000, 0.023994) 43 O ( 0.000000, 0.000000, 0.022455) 44 O ( 0.000000, 0.000000, 0.141035) 45 O ( 0.000000, 0.000000, 0.137156) 46 O ( 0.000000, 0.000000, 0.139111) 47 Ru ( 0.000000, 0.000000, -0.178697) 48 Ru ( 0.000000, 0.000000, 0.573424) 49 Ru ( 0.000000, 0.000000, -0.060957) 50 Ru ( 0.000000, 0.000000, 0.055433) 51 Ru ( 0.000000, 0.000000, 0.017509) 52 Ru ( 0.000000, 0.000000, -0.066678) 53 Ru ( 0.000000, 0.000000, 0.026352) 54 Ru ( 0.000000, 0.000000, 0.697374) 55 Ru ( 0.000000, 0.000000, -0.191980) 56 Ru ( 0.000000, 0.000000, 0.558513) 57 Ru ( 0.000000, 0.000000, -0.074370) 58 Ru ( 0.000000, 0.000000, 0.042501) 59 Ru ( 0.000000, 0.000000, -0.157085) 60 Ru ( 0.000000, 0.000000, -0.102023) 61 Ru ( 0.000000, 0.000000, -0.020819) 62 Ru ( 0.000000, 0.000000, -0.204357) 63 Ru ( 0.000000, 0.000000, 0.577932) 64 Ru ( 0.000000, 0.000000, -0.062163) 65 Ru ( 0.000000, 0.000000, -0.000325) 66 Ru ( 0.000000, 0.000000, 0.085309) 67 Ru ( 0.000000, 0.000000, -0.191338) 68 Ru ( 0.000000, 0.000000, -0.416996) 69 O ( 0.000000, 0.000000, -0.032437) 70 O ( 0.000000, 0.000000, 0.006065) 71 Ni ( 0.000000, 0.000000, 1.020570) 72 Ni ( 0.000000, 0.000000, 1.148073) 73 O ( 0.000000, 0.000000, 0.008253) 74 H ( 0.000000, 0.000000, -0.000570) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +399.360716 Potential: -558.154539 External: +0.000000 XC: -392.164752 Entropy (-ST): -1.530245 Local: +24.108434 -------------------------- Free energy: -528.380386 Extrapolated: -527.615263 Dipole-layer corrected work functions: 5.650523, 6.259599 eV Spin contamination: 2.247251 electrons Fermi level: -5.95506 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.14468 0.28982 -5.91094 0.13048 0 341 -6.08762 0.26337 -5.90053 0.12232 0 342 -6.07351 0.25525 -5.82790 0.07300 0 343 -6.02230 0.22068 -5.82377 0.07067 1 340 -6.18530 0.30302 -5.96223 0.17264 1 341 -6.12772 0.28299 -5.88502 0.11057 1 342 -6.09790 0.26888 -5.82610 0.07197 1 343 -6.04330 0.23577 -5.73865 0.03434 No gap Forces in eV/Ang: 0 O -0.00044 -0.02124 -0.30787 1 O -0.00000 -0.00321 0.45204 2 O -0.46816 -0.00235 -0.66789 3 O 0.46835 -0.00221 -0.66758 4 O 0.00292 -0.00637 -0.00197 5 O -0.00195 0.00799 0.17652 6 O -0.00803 0.00216 -0.05638 7 O 0.00699 0.00037 -0.06150 8 O 0.00083 0.01173 0.01393 9 O 0.00056 0.01234 0.00473 10 O 0.02092 -0.00565 0.00130 11 O -0.01956 -0.00604 -0.00227 12 O -0.00673 0.01099 0.02871 13 O 0.00635 -0.00413 0.01587 14 O 0.00078 0.01558 -0.35950 15 O 0.00197 0.01319 0.43093 16 O -0.46151 -0.00315 -0.66722 17 O 0.46143 -0.00299 -0.66679 18 O 0.00639 -0.00030 0.00869 19 O -0.00304 -0.05279 0.45877 20 O -0.04922 0.00227 -0.04049 21 O 0.04713 0.00396 -0.04607 22 O -0.00846 0.00337 -0.00424 23 O 0.00996 0.00889 0.01085 24 O -0.01824 0.01143 -0.00131 25 O 0.01401 0.02537 -0.00501 26 O -0.00797 0.08255 -0.03640 27 O 0.03260 -0.01178 0.05751 28 O 0.01084 -0.00147 0.03447 29 O -0.00096 0.00550 -0.35422 30 O 0.00092 -0.01757 0.40865 31 O -0.47352 0.00524 -0.66738 32 O 0.47446 0.00496 -0.66709 33 O 0.00090 0.00634 0.00604 34 O -0.00416 0.03440 0.47085 35 O -0.03904 -0.01339 -0.06377 36 O 0.03823 -0.01213 -0.06619 37 O 0.00814 -0.00417 0.00565 38 O -0.00084 -0.02636 0.00993 39 O 0.00911 0.01936 -0.01764 40 O -0.01197 0.01763 -0.00230 41 O -0.02460 0.07455 0.00012 42 O 0.00159 -0.02593 -0.02611 43 O -0.01159 -0.02711 -0.03309 44 O 0.00055 0.00071 1.50904 45 O -0.00006 -0.00026 1.50618 46 O 0.00012 0.00251 1.51390 47 Ru -0.00016 -0.00476 1.64179 48 Ru -0.00092 0.01659 -2.45845 49 Ru 0.00039 0.01071 0.26585 50 Ru -0.00000 0.03460 -0.38794 51 Ru -0.00477 -0.00032 0.00797 52 Ru -0.00544 0.00763 0.02203 53 Ru -0.00512 -0.03500 0.02312 54 Ru 0.00555 -0.03347 -0.02688 55 Ru 0.00011 -0.00026 1.65033 56 Ru -0.00034 0.00070 -2.43738 57 Ru -0.00636 -0.05184 0.33765 58 Ru 0.00239 0.02922 -0.33405 59 Ru -0.00891 -0.00415 0.01703 60 Ru 0.00112 -0.00941 -0.00145 61 Ru 0.00388 -0.00396 0.02225 62 Ru 0.00004 0.00338 1.65068 63 Ru -0.00181 -0.01678 -2.46037 64 Ru -0.00279 0.05304 0.40646 65 Ru 0.00224 -0.07705 -0.31549 66 Ru -0.00014 0.00987 -0.00779 67 Ru -0.00462 -0.01289 0.00476 68 Ru -0.00371 0.00283 0.02959 69 O 0.00206 -0.01639 0.02196 70 O 0.00597 -0.00047 0.01797 71 Ni 0.00963 0.02787 0.00130 72 Ni 0.00483 -0.02213 0.01015 73 O -0.00309 0.00316 0.00564 74 H -0.00265 0.00000 0.03036 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O 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 3.197432 -0.003926 20.158077 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.001656 0.019284 23.358966 ( 0.0000, 0.0000, 0.0000) 9 O 3.196747 -0.001912 22.761639 ( 0.0000, 0.0000, 0.0000) 10 O 1.252983 1.535678 21.399987 ( 0.0000, 0.0000, 0.0000) 11 O 5.139053 1.536199 21.401208 ( 0.0000, 0.0000, 0.0000) 12 O 0.009252 0.026607 25.708490 ( 0.0000, 0.0000, 0.0000) 13 O 4.412057 1.594076 24.680602 ( 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 3.195053 3.103938 20.171516 ( 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 0.003409 3.022916 23.339634 ( 0.0000, 0.0000, 0.0000) 23 O 3.193015 3.109001 22.685093 ( 0.0000, 0.0000, 0.0000) 24 O 1.236415 4.652272 21.429360 ( 0.0000, 0.0000, 0.0000) 25 O 5.154874 4.651406 21.428087 ( 0.0000, 0.0000, 0.0000) 26 O 0.006115 2.977394 25.930777 ( 0.0000, 0.0000, 0.0000) 27 O 4.417099 4.645672 24.695908 ( 0.0000, 0.0000, 0.0000) 28 O 1.973606 4.663467 24.731585 ( 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 3.195700 6.217323 20.170590 ( 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 -0.002040 6.317871 23.376995 ( 0.0000, 0.0000, 0.0000) 38 O 3.195082 6.219789 22.566646 ( 0.0000, 0.0000, 0.0000) 39 O 1.235884 7.776743 21.409724 ( 0.0000, 0.0000, 0.0000) 40 O 5.157562 7.777154 21.409548 ( 0.0000, 0.0000, 0.0000) 41 O -0.067090 6.255883 26.013842 ( 0.0000, 0.0000, 0.0000) 42 O 4.417355 7.760939 24.710370 ( 0.0000, 0.0000, 0.0000) 43 O 1.982853 7.747233 24.730847 ( 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 -0.001083 -0.005124 21.408116 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194748 1.543358 21.473056 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202417 -0.035514 24.911150 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004818 1.638640 24.713138 ( 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 -0.001356 3.086710 21.425779 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195164 4.634522 21.442533 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199280 3.177453 25.003511 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001757 6.213606 21.445610 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196605 7.807983 21.448895 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002853 7.784011 24.648042 ( 0.0000, 0.0000, 0.0000) 69 O 3.193038 3.069298 26.678773 ( 0.0000, 0.0000, 0.0000) 70 O 3.181832 0.079122 26.601786 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.204494 6.189180 24.513888 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.001903 4.618716 24.710452 ( 0.0000, 0.0000, 2.8000) 73 O 1.991372 1.594105 24.667934 ( 0.0000, 0.0000, 0.0000) 74 H 0.708475 6.264646 26.603755 ( 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 07:52:52 -3.29 +inf -527.653013 3 1 +4.1161 iter: 2 07:53:51 -3.10 -2.91 -529.756174 3 1 +4.6839 iter: 3 07:54:51 -3.13 -1.89 -527.596900 3 1 +4.4269 iter: 4 07:55:51 -3.66 -3.32 -527.625456 2 1 +4.2467 iter: 5 07:56:50 -4.18 -3.23 -527.621290 3 1 +4.2658 iter: 6 07:57:49 -4.76 -3.55 -527.616592 3 1 +4.3240 iter: 7 07:58:48 -5.38 -3.77 -527.616845 2 1 +4.3471 iter: 8 07:59:47 -5.74 -3.67 -527.616943 2 1 +4.3365 iter: 9 08:00:46 -5.69 -3.89 -527.618341 2 1 +4.3057 iter: 10 08:01:45 -5.92 -3.78 -527.617129 2 1 +4.3170 iter: 11 08:02:44 -6.03 -4.14 -527.616713 2 1 +4.3240 iter: 12 08:03:43 -6.18 -4.21 -527.617777 2 1 +4.3130 iter: 13 08:04:42 -6.39 -4.08 -527.616777 2 1 +4.3229 iter: 14 08:05:42 -6.66 -4.50 -527.616829 2 1 +4.3265 iter: 15 08:06:41 -7.22 -4.51 -527.617119 2 1 +4.3213 iter: 16 08:07:40 -7.45 -4.50 -527.616984 2 1 +4.3237 Converged after 16 iterations. Dipole moment: (-57.648948, -54.018749, -0.199253) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.320622) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002699) 1 O ( 0.000000, 0.000000, 0.025384) 2 O ( 0.000000, 0.000000, -0.012313) 3 O ( 0.000000, 0.000000, -0.012310) 4 O ( 0.000000, 0.000000, -0.017928) 5 O ( 0.000000, 0.000000, 0.009322) 6 O ( 0.000000, 0.000000, -0.000593) 7 O ( 0.000000, 0.000000, -0.000636) 8 O ( 0.000000, 0.000000, -0.038536) 9 O ( 0.000000, 0.000000, -0.020677) 10 O ( 0.000000, 0.000000, 0.000358) 11 O ( 0.000000, 0.000000, 0.000259) 12 O ( 0.000000, 0.000000, 0.018531) 13 O ( 0.000000, 0.000000, 0.007881) 14 O ( 0.000000, 0.000000, -0.005287) 15 O ( 0.000000, 0.000000, 0.023295) 16 O ( 0.000000, 0.000000, -0.012802) 17 O ( 0.000000, 0.000000, -0.012780) 18 O ( 0.000000, 0.000000, -0.007676) 19 O ( 0.000000, 0.000000, -0.000942) 20 O ( 0.000000, 0.000000, -0.000891) 21 O ( 0.000000, 0.000000, -0.000941) 22 O ( 0.000000, 0.000000, 0.051085) 23 O ( 0.000000, 0.000000, -0.010345) 24 O ( 0.000000, 0.000000, 0.000382) 25 O ( 0.000000, 0.000000, 0.000548) 26 O ( 0.000000, 0.000000, 0.259835) 27 O ( 0.000000, 0.000000, 0.043311) 28 O ( 0.000000, 0.000000, 0.046936) 29 O ( 0.000000, 0.000000, -0.006616) 30 O ( 0.000000, 0.000000, 0.021504) 31 O ( 0.000000, 0.000000, -0.012947) 32 O ( 0.000000, 0.000000, -0.012961) 33 O ( 0.000000, 0.000000, -0.006336) 34 O ( 0.000000, 0.000000, -0.000470) 35 O ( 0.000000, 0.000000, -0.000846) 36 O ( 0.000000, 0.000000, -0.000934) 37 O ( 0.000000, 0.000000, 0.018470) 38 O ( 0.000000, 0.000000, 0.042588) 39 O ( 0.000000, 0.000000, 0.001997) 40 O ( 0.000000, 0.000000, 0.002322) 41 O ( 0.000000, 0.000000, 0.048959) 42 O ( 0.000000, 0.000000, 0.024274) 43 O ( 0.000000, 0.000000, 0.022870) 44 O ( 0.000000, 0.000000, 0.141234) 45 O ( 0.000000, 0.000000, 0.137369) 46 O ( 0.000000, 0.000000, 0.139293) 47 Ru ( 0.000000, 0.000000, -0.180206) 48 Ru ( 0.000000, 0.000000, 0.575152) 49 Ru ( 0.000000, 0.000000, -0.061452) 50 Ru ( 0.000000, 0.000000, 0.055816) 51 Ru ( 0.000000, 0.000000, 0.015433) 52 Ru ( 0.000000, 0.000000, -0.066398) 53 Ru ( 0.000000, 0.000000, 0.026698) 54 Ru ( 0.000000, 0.000000, 0.690442) 55 Ru ( 0.000000, 0.000000, -0.193475) 56 Ru ( 0.000000, 0.000000, 0.559984) 57 Ru ( 0.000000, 0.000000, -0.074639) 58 Ru ( 0.000000, 0.000000, 0.042573) 59 Ru ( 0.000000, 0.000000, -0.155260) 60 Ru ( 0.000000, 0.000000, -0.103238) 61 Ru ( 0.000000, 0.000000, -0.022115) 62 Ru ( 0.000000, 0.000000, -0.206211) 63 Ru ( 0.000000, 0.000000, 0.579795) 64 Ru ( 0.000000, 0.000000, -0.062413) 65 Ru ( 0.000000, 0.000000, 0.000092) 66 Ru ( 0.000000, 0.000000, 0.087178) 67 Ru ( 0.000000, 0.000000, -0.190270) 68 Ru ( 0.000000, 0.000000, -0.417600) 69 O ( 0.000000, 0.000000, -0.032998) 70 O ( 0.000000, 0.000000, 0.006220) 71 Ni ( 0.000000, 0.000000, 1.025413) 72 Ni ( 0.000000, 0.000000, 1.148077) 73 O ( 0.000000, 0.000000, 0.008261) 74 H ( 0.000000, 0.000000, -0.000580) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +399.520102 Potential: -558.293400 External: +0.000000 XC: -392.187578 Entropy (-ST): -1.529590 Local: +24.108688 -------------------------- Free energy: -528.381779 Extrapolated: -527.616984 Dipole-layer corrected work functions: 5.650644, 6.255159 eV Spin contamination: 2.254103 electrons Fermi level: -5.95290 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.14254 0.28983 -5.90880 0.13050 0 341 -6.08475 0.26298 -5.89823 0.12221 0 342 -6.07052 0.25475 -5.82561 0.07292 0 343 -6.01938 0.22011 -5.82171 0.07072 1 340 -6.18369 0.30317 -5.96027 0.17280 1 341 -6.12521 0.28284 -5.88268 0.11044 1 342 -6.09531 0.26866 -5.82386 0.07193 1 343 -6.04043 0.23528 -5.73668 0.03440 No gap Forces in eV/Ang: 0 O -0.00041 -0.02157 -0.30829 1 O -0.00017 -0.00308 0.45339 2 O -0.46946 -0.00236 -0.66797 3 O 0.46960 -0.00223 -0.66771 4 O -0.00085 -0.00569 0.00358 5 O -0.00129 0.00886 0.18837 6 O -0.00787 0.00232 -0.05730 7 O 0.00715 0.00085 -0.06073 8 O -0.00144 -0.00301 0.03969 9 O 0.00039 -0.00155 0.00393 10 O 0.01779 -0.00240 -0.02069 11 O -0.01367 -0.00154 -0.02047 12 O -0.00309 0.01111 0.02871 13 O 0.01634 -0.00171 0.00547 14 O 0.00091 0.01493 -0.35915 15 O 0.00150 0.01351 0.43101 16 O -0.46270 -0.00323 -0.66735 17 O 0.46258 -0.00305 -0.66696 18 O 0.00157 -0.00038 -0.01016 19 O -0.00278 -0.06299 0.46807 20 O -0.04979 0.00142 -0.04005 21 O 0.04783 0.00246 -0.04426 22 O -0.00372 0.00561 0.02024 23 O 0.01198 0.00932 -0.00124 24 O -0.01689 0.00705 -0.00305 25 O 0.01809 0.01115 -0.00476 26 O -0.00230 0.07203 0.00854 27 O 0.03483 0.02255 0.05919 28 O -0.01303 0.02678 -0.00560 29 O -0.00091 0.00518 -0.35360 30 O 0.00092 -0.01757 0.40922 31 O -0.47466 0.00530 -0.66760 32 O 0.47563 0.00501 -0.66733 33 O -0.00067 0.00973 0.00043 34 O -0.00362 0.03858 0.47219 35 O -0.03922 -0.01446 -0.06355 36 O 0.03838 -0.01285 -0.06572 37 O 0.00434 -0.03415 0.06057 38 O -0.00269 -0.01227 -0.00382 39 O 0.01019 0.01574 -0.02819 40 O -0.01115 0.01308 -0.01969 41 O -0.02188 0.02997 -0.01244 42 O 0.01242 -0.02037 -0.01182 43 O -0.02166 -0.01959 -0.01320 44 O 0.00051 0.00099 1.50946 45 O -0.00004 -0.00004 1.50670 46 O 0.00007 0.00242 1.51444 47 Ru -0.00018 -0.00474 1.64216 48 Ru -0.00071 0.01641 -2.45813 49 Ru 0.00074 0.00941 0.27013 50 Ru -0.00038 0.03527 -0.38501 51 Ru -0.00932 0.00480 -0.00366 52 Ru -0.00426 0.00518 0.02644 53 Ru -0.01172 -0.01112 0.03610 54 Ru 0.01070 -0.05110 -0.03719 55 Ru 0.00013 -0.00052 1.65030 56 Ru -0.00018 0.00045 -2.43646 57 Ru -0.00511 -0.05387 0.34319 58 Ru 0.00231 0.02710 -0.33118 59 Ru -0.00952 0.06267 -0.00802 60 Ru -0.00103 -0.00250 0.02428 61 Ru 0.01044 -0.05408 0.02374 62 Ru 0.00003 0.00347 1.65054 63 Ru -0.00179 -0.01640 -2.46003 64 Ru -0.00291 0.05253 0.41122 65 Ru 0.00236 -0.07461 -0.31586 66 Ru 0.00010 -0.02542 0.00240 67 Ru -0.00936 -0.00870 0.00618 68 Ru 0.00303 0.00405 -0.05171 69 O -0.00194 -0.01982 0.03123 70 O 0.00276 -0.00820 -0.00034 71 Ni 0.00996 -0.00050 0.00844 72 Ni 0.00690 0.00696 0.01477 73 O -0.01034 0.00674 0.00750 74 H 0.00692 0.00964 0.04005 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O 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 3.197645 -0.004751 20.158326 ( 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 0.001699 0.020353 23.359652 ( 0.0000, 0.0000, 0.0000) 9 O 3.197088 -0.001784 22.761717 ( 0.0000, 0.0000, 0.0000) 10 O 1.253672 1.535295 21.400510 ( 0.0000, 0.0000, 0.0000) 11 O 5.138810 1.535699 21.401626 ( 0.0000, 0.0000, 0.0000) 12 O 0.009113 0.026825 25.709830 ( 0.0000, 0.0000, 0.0000) 13 O 4.412392 1.594326 24.682475 ( 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 3.195554 3.103366 20.171610 ( 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 0.002686 3.024034 23.340573 ( 0.0000, 0.0000, 0.0000) 23 O 3.193255 3.108789 22.685969 ( 0.0000, 0.0000, 0.0000) 24 O 1.236016 4.651620 21.429974 ( 0.0000, 0.0000, 0.0000) 25 O 5.155251 4.651271 21.428219 ( 0.0000, 0.0000, 0.0000) 26 O 0.005991 2.980062 25.930390 ( 0.0000, 0.0000, 0.0000) 27 O 4.418418 4.644745 24.700029 ( 0.0000, 0.0000, 0.0000) 28 O 1.974584 4.662863 24.734347 ( 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 3.195725 6.216529 20.170950 ( 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 -0.001760 6.316237 23.377782 ( 0.0000, 0.0000, 0.0000) 38 O 3.195007 6.217791 22.567232 ( 0.0000, 0.0000, 0.0000) 39 O 1.236186 7.776545 21.409903 ( 0.0000, 0.0000, 0.0000) 40 O 5.157629 7.776878 21.410081 ( 0.0000, 0.0000, 0.0000) 41 O -0.065664 6.257725 26.013861 ( 0.0000, 0.0000, 0.0000) 42 O 4.417361 7.760005 24.709221 ( 0.0000, 0.0000, 0.0000) 43 O 1.982628 7.746216 24.729503 ( 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 -0.000917 -0.005454 21.408506 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194886 1.543035 21.473677 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202324 -0.036515 24.911013 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004969 1.638349 24.713379 ( 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 -0.001477 3.086191 21.426991 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195261 4.633402 21.442822 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199738 3.176987 25.006493 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001592 6.213032 21.445938 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196775 7.806621 21.449208 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002625 7.784447 24.648055 ( 0.0000, 0.0000, 0.0000) 69 O 3.193175 3.068832 26.681535 ( 0.0000, 0.0000, 0.0000) 70 O 3.181824 0.078892 26.601665 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.204941 6.189281 24.514684 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.003155 4.617709 24.712228 ( 0.0000, 0.0000, 2.8000) 73 O 1.991317 1.594636 24.668879 ( 0.0000, 0.0000, 0.0000) 74 H 0.707761 6.273769 26.607419 ( 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 08:09:53 -3.48 +inf -527.627314 3 1 +4.2250 iter: 2 08:10:53 -3.63 -3.17 -528.074458 3 1 +4.9048 iter: 3 08:11:53 -3.66 -2.24 -527.619660 3 1 +4.4219 iter: 4 08:12:53 -4.28 -3.39 -527.617413 3 1 +4.3572 iter: 5 08:13:53 -4.76 -3.87 -527.617931 2 1 +4.3253 iter: 6 08:14:53 -5.28 -3.99 -527.616336 2 1 +4.3455 iter: 7 08:15:52 -5.76 -3.79 -527.616699 2 1 +4.3404 iter: 8 08:16:52 -5.70 -3.96 -527.618087 2 1 +4.3119 iter: 9 08:17:51 -6.11 -3.95 -527.617850 2 1 +4.3119 iter: 10 08:18:50 -6.42 -4.14 -527.617289 2 1 +4.3189 iter: 11 08:19:49 -6.48 -4.31 -527.617155 2 1 +4.3275 iter: 12 08:20:48 -6.73 -4.39 -527.617762 2 1 +4.3184 iter: 13 08:21:47 -7.28 -4.40 -527.617341 2 1 +4.3218 iter: 14 08:22:47 -7.83 -4.76 -527.617369 2 1 +4.3223 Converged after 14 iterations. Dipole moment: (-57.737795, -53.969209, -0.198813) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.323373) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002688) 1 O ( 0.000000, 0.000000, 0.025364) 2 O ( 0.000000, 0.000000, -0.012404) 3 O ( 0.000000, 0.000000, -0.012402) 4 O ( 0.000000, 0.000000, -0.017929) 5 O ( 0.000000, 0.000000, 0.009340) 6 O ( 0.000000, 0.000000, -0.000597) 7 O ( 0.000000, 0.000000, -0.000640) 8 O ( 0.000000, 0.000000, -0.038504) 9 O ( 0.000000, 0.000000, -0.020714) 10 O ( 0.000000, 0.000000, 0.000286) 11 O ( 0.000000, 0.000000, 0.000220) 12 O ( 0.000000, 0.000000, 0.019052) 13 O ( 0.000000, 0.000000, 0.007861) 14 O ( 0.000000, 0.000000, -0.005301) 15 O ( 0.000000, 0.000000, 0.023274) 16 O ( 0.000000, 0.000000, -0.012905) 17 O ( 0.000000, 0.000000, -0.012885) 18 O ( 0.000000, 0.000000, -0.007747) 19 O ( 0.000000, 0.000000, -0.000882) 20 O ( 0.000000, 0.000000, -0.000900) 21 O ( 0.000000, 0.000000, -0.000951) 22 O ( 0.000000, 0.000000, 0.051451) 23 O ( 0.000000, 0.000000, -0.010471) 24 O ( 0.000000, 0.000000, 0.000426) 25 O ( 0.000000, 0.000000, 0.000598) 26 O ( 0.000000, 0.000000, 0.258485) 27 O ( 0.000000, 0.000000, 0.043622) 28 O ( 0.000000, 0.000000, 0.047202) 29 O ( 0.000000, 0.000000, -0.006612) 30 O ( 0.000000, 0.000000, 0.021478) 31 O ( 0.000000, 0.000000, -0.013044) 32 O ( 0.000000, 0.000000, -0.013058) 33 O ( 0.000000, 0.000000, -0.006376) 34 O ( 0.000000, 0.000000, -0.000440) 35 O ( 0.000000, 0.000000, -0.000861) 36 O ( 0.000000, 0.000000, -0.000946) 37 O ( 0.000000, 0.000000, 0.018299) 38 O ( 0.000000, 0.000000, 0.042800) 39 O ( 0.000000, 0.000000, 0.001966) 40 O ( 0.000000, 0.000000, 0.002291) 41 O ( 0.000000, 0.000000, 0.048722) 42 O ( 0.000000, 0.000000, 0.024501) 43 O ( 0.000000, 0.000000, 0.023163) 44 O ( 0.000000, 0.000000, 0.141947) 45 O ( 0.000000, 0.000000, 0.138098) 46 O ( 0.000000, 0.000000, 0.139987) 47 Ru ( 0.000000, 0.000000, -0.181309) 48 Ru ( 0.000000, 0.000000, 0.577337) 49 Ru ( 0.000000, 0.000000, -0.062111) 50 Ru ( 0.000000, 0.000000, 0.056279) 51 Ru ( 0.000000, 0.000000, 0.012930) 52 Ru ( 0.000000, 0.000000, -0.066116) 53 Ru ( 0.000000, 0.000000, 0.026880) 54 Ru ( 0.000000, 0.000000, 0.688460) 55 Ru ( 0.000000, 0.000000, -0.194764) 56 Ru ( 0.000000, 0.000000, 0.561851) 57 Ru ( 0.000000, 0.000000, -0.074933) 58 Ru ( 0.000000, 0.000000, 0.042588) 59 Ru ( 0.000000, 0.000000, -0.154441) 60 Ru ( 0.000000, 0.000000, -0.105049) 61 Ru ( 0.000000, 0.000000, -0.022564) 62 Ru ( 0.000000, 0.000000, -0.207744) 63 Ru ( 0.000000, 0.000000, 0.581918) 64 Ru ( 0.000000, 0.000000, -0.062712) 65 Ru ( 0.000000, 0.000000, 0.000530) 66 Ru ( 0.000000, 0.000000, 0.088764) 67 Ru ( 0.000000, 0.000000, -0.189402) 68 Ru ( 0.000000, 0.000000, -0.417142) 69 O ( 0.000000, 0.000000, -0.033216) 70 O ( 0.000000, 0.000000, 0.006239) 71 Ni ( 0.000000, 0.000000, 1.030187) 72 Ni ( 0.000000, 0.000000, 1.147919) 73 O ( 0.000000, 0.000000, 0.008255) 74 H ( 0.000000, 0.000000, -0.000565) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +399.254438 Potential: -558.082308 External: +0.000000 XC: -392.135088 Entropy (-ST): -1.530588 Local: +24.110882 -------------------------- Free energy: -528.382663 Extrapolated: -527.617369 Dipole-layer corrected work functions: 5.650159, 6.253340 eV Spin contamination: 2.260586 electrons Fermi level: -5.95175 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.14124 0.28977 -5.90801 0.13079 0 341 -6.08352 0.26293 -5.89672 0.12193 0 342 -6.06848 0.25422 -5.82429 0.07282 0 343 -6.01809 0.22001 -5.82052 0.07070 1 340 -6.18201 0.30303 -5.95931 0.17296 1 341 -6.12346 0.28259 -5.88132 0.11028 1 342 -6.09380 0.26847 -5.82251 0.07182 1 343 -6.03874 0.23491 -5.73590 0.03451 No gap Forces in eV/Ang: 0 O -0.00041 -0.02180 -0.30725 1 O -0.00028 -0.00295 0.45457 2 O -0.46858 -0.00237 -0.66732 3 O 0.46869 -0.00224 -0.66710 4 O -0.00244 -0.00108 0.00742 5 O -0.00083 0.00694 0.18986 6 O -0.00811 0.00139 -0.05709 7 O 0.00761 0.00007 -0.05985 8 O -0.00177 -0.00440 0.03311 9 O -0.00167 -0.00771 0.00833 10 O 0.00264 0.00415 -0.01612 11 O -0.00488 0.00448 -0.01568 12 O -0.00108 0.00337 0.01596 13 O 0.01287 -0.00447 0.00120 14 O 0.00098 0.01402 -0.35795 15 O 0.00119 0.01382 0.43224 16 O -0.46166 -0.00320 -0.66680 17 O 0.46151 -0.00301 -0.66643 18 O 0.00018 -0.00089 -0.01258 19 O -0.00235 -0.06624 0.47472 20 O -0.04979 0.00125 -0.03969 21 O 0.04781 0.00205 -0.04327 22 O -0.00006 -0.01326 0.01131 23 O 0.01485 0.00761 -0.00910 24 O -0.00735 0.00822 -0.00531 25 O 0.00922 0.00679 -0.00434 26 O -0.00059 0.02104 -0.00223 27 O 0.01584 0.02558 0.05294 28 O -0.01754 0.02152 -0.03722 29 O -0.00091 0.00514 -0.35308 30 O 0.00090 -0.01744 0.41047 31 O -0.47369 0.00526 -0.66704 32 O 0.47468 0.00494 -0.66678 33 O -0.00113 0.00932 -0.00059 34 O -0.00296 0.03711 0.47553 35 O -0.03942 -0.01501 -0.06327 36 O 0.03852 -0.01332 -0.06521 37 O 0.00384 -0.00541 0.04896 38 O -0.00276 0.00337 -0.00253 39 O 0.00267 0.00727 -0.01984 40 O -0.00714 0.00478 -0.01541 41 O 0.00320 0.02866 0.01894 42 O 0.01206 -0.00282 -0.00246 43 O -0.01507 0.00448 -0.00595 44 O 0.00049 0.00106 1.51099 45 O -0.00004 0.00013 1.50865 46 O 0.00004 0.00253 1.51639 47 Ru -0.00019 -0.00470 1.64250 48 Ru -0.00056 0.01636 -2.45664 49 Ru 0.00126 0.00812 0.27612 50 Ru -0.00080 0.03746 -0.38132 51 Ru -0.00843 0.01443 0.00181 52 Ru -0.00109 0.00496 0.02303 53 Ru -0.01062 -0.00375 0.02544 54 Ru 0.00700 -0.01316 -0.02306 55 Ru 0.00015 -0.00056 1.65035 56 Ru -0.00010 0.00020 -2.43473 57 Ru -0.00382 -0.05515 0.34309 58 Ru 0.00220 0.02544 -0.32746 59 Ru -0.00599 0.05217 -0.01346 60 Ru -0.00155 -0.00210 0.02745 61 Ru 0.01665 -0.05104 0.02111 62 Ru 0.00003 0.00340 1.65060 63 Ru -0.00177 -0.01621 -2.45826 64 Ru -0.00286 0.05110 0.41416 65 Ru 0.00242 -0.07337 -0.31280 66 Ru -0.00081 -0.00686 0.01224 67 Ru -0.00802 0.00086 0.00626 68 Ru 0.00635 -0.00444 -0.04987 69 O -0.00503 -0.02068 0.02935 70 O 0.00248 -0.01308 0.00046 71 Ni 0.01160 -0.02176 0.00375 72 Ni 0.00601 0.00793 0.02608 73 O -0.00616 0.00074 0.00845 74 H -0.01572 -0.00507 0.01725 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O 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 3.197801 -0.005478 20.158667 ( 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 0.001691 0.021501 23.360706 ( 0.0000, 0.0000, 0.0000) 9 O 3.197323 -0.001776 22.761978 ( 0.0000, 0.0000, 0.0000) 10 O 1.254356 1.534847 21.400820 ( 0.0000, 0.0000, 0.0000) 11 O 5.138395 1.535121 21.401834 ( 0.0000, 0.0000, 0.0000) 12 O 0.008912 0.027186 25.711150 ( 0.0000, 0.0000, 0.0000) 13 O 4.412835 1.594441 24.684228 ( 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 3.196027 3.102668 20.171606 ( 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 0.002095 3.023412 23.341279 ( 0.0000, 0.0000, 0.0000) 23 O 3.193817 3.108659 22.686456 ( 0.0000, 0.0000, 0.0000) 24 O 1.235404 4.651053 21.430510 ( 0.0000, 0.0000, 0.0000) 25 O 5.155830 4.651161 21.428344 ( 0.0000, 0.0000, 0.0000) 26 O 0.005866 2.981884 25.930435 ( 0.0000, 0.0000, 0.0000) 27 O 4.420052 4.643976 24.705148 ( 0.0000, 0.0000, 0.0000) 28 O 1.975101 4.662280 24.736399 ( 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 3.195715 6.215922 20.171294 ( 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 -0.001400 6.316033 23.378882 ( 0.0000, 0.0000, 0.0000) 38 O 3.194883 6.216095 22.567652 ( 0.0000, 0.0000, 0.0000) 39 O 1.236547 7.776533 21.409744 ( 0.0000, 0.0000, 0.0000) 40 O 5.157511 7.776776 21.410333 ( 0.0000, 0.0000, 0.0000) 41 O -0.064039 6.261052 26.015371 ( 0.0000, 0.0000, 0.0000) 42 O 4.417483 7.759500 24.708124 ( 0.0000, 0.0000, 0.0000) 43 O 1.982258 7.745908 24.728077 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000891 -0.005514 21.408973 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195019 1.542674 21.474575 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202080 -0.037371 24.911338 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005166 1.638106 24.713337 ( 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 -0.001674 3.086042 21.427607 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195317 4.632260 21.443563 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200537 3.175513 25.009852 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001454 6.212663 21.446332 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196838 7.805532 21.449651 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002598 7.785021 24.647306 ( 0.0000, 0.0000, 0.0000) 69 O 3.193295 3.067778 26.684741 ( 0.0000, 0.0000, 0.0000) 70 O 3.181979 0.078411 26.601763 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.205625 6.188584 24.515136 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.004406 4.616647 24.715189 ( 0.0000, 0.0000, 2.8000) 73 O 1.991250 1.595033 24.669903 ( 0.0000, 0.0000, 0.0000) 74 H 0.706654 6.282834 26.611209 ( 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 08:25:00 -3.40 +inf -527.616059 2 1 +4.3752 iter: 2 08:26:00 -3.82 -3.34 -527.844481 3 1 +3.6953 iter: 3 08:26:59 -3.93 -2.46 -527.609101 3 1 +4.1850 iter: 4 08:27:58 -4.58 -3.78 -527.614711 2 1 +4.3038 iter: 5 08:28:58 -4.98 -3.78 -527.617366 2 1 +4.3234 iter: 6 08:29:57 -5.38 -3.85 -527.616937 3 1 +4.3235 iter: 7 08:30:56 -5.94 -3.96 -527.618012 2 1 +4.3114 iter: 8 08:31:56 -6.05 -4.06 -527.616617 2 1 +4.3439 iter: 9 08:32:55 -5.99 -3.68 -527.618010 2 1 +4.3248 iter: 10 08:33:54 -5.97 -4.23 -527.618050 2 1 +4.3174 iter: 11 08:34:54 -6.16 -4.43 -527.618219 2 1 +4.3155 iter: 12 08:35:53 -6.74 -4.49 -527.617484 2 1 +4.3188 iter: 13 08:36:53 -6.80 -4.39 -527.618201 2 1 +4.3133 iter: 14 08:37:53 -7.02 -4.44 -527.617441 2 1 +4.3273 iter: 15 08:38:52 -7.00 -4.14 -527.617972 1 1 +4.3189 iter: 16 08:39:52 -7.48 -4.77 -527.617917 2 1 +4.3168 Converged after 16 iterations. Dipole moment: (-57.845511, -53.946460, -0.198739) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.318251) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002727) 1 O ( 0.000000, 0.000000, 0.025439) 2 O ( 0.000000, 0.000000, -0.012430) 3 O ( 0.000000, 0.000000, -0.012429) 4 O ( 0.000000, 0.000000, -0.018010) 5 O ( 0.000000, 0.000000, 0.009363) 6 O ( 0.000000, 0.000000, -0.000597) 7 O ( 0.000000, 0.000000, -0.000644) 8 O ( 0.000000, 0.000000, -0.038472) 9 O ( 0.000000, 0.000000, -0.020526) 10 O ( 0.000000, 0.000000, 0.000238) 11 O ( 0.000000, 0.000000, 0.000197) 12 O ( 0.000000, 0.000000, 0.019431) 13 O ( 0.000000, 0.000000, 0.007760) 14 O ( 0.000000, 0.000000, -0.005358) 15 O ( 0.000000, 0.000000, 0.023367) 16 O ( 0.000000, 0.000000, -0.012940) 17 O ( 0.000000, 0.000000, -0.012921) 18 O ( 0.000000, 0.000000, -0.007925) 19 O ( 0.000000, 0.000000, -0.000722) 20 O ( 0.000000, 0.000000, -0.000902) 21 O ( 0.000000, 0.000000, -0.000955) 22 O ( 0.000000, 0.000000, 0.051722) 23 O ( 0.000000, 0.000000, -0.010711) 24 O ( 0.000000, 0.000000, 0.000443) 25 O ( 0.000000, 0.000000, 0.000606) 26 O ( 0.000000, 0.000000, 0.257071) 27 O ( 0.000000, 0.000000, 0.043655) 28 O ( 0.000000, 0.000000, 0.047122) 29 O ( 0.000000, 0.000000, -0.006692) 30 O ( 0.000000, 0.000000, 0.021540) 31 O ( 0.000000, 0.000000, -0.013072) 32 O ( 0.000000, 0.000000, -0.013087) 33 O ( 0.000000, 0.000000, -0.006395) 34 O ( 0.000000, 0.000000, -0.000491) 35 O ( 0.000000, 0.000000, -0.000860) 36 O ( 0.000000, 0.000000, -0.000948) 37 O ( 0.000000, 0.000000, 0.018022) 38 O ( 0.000000, 0.000000, 0.042568) 39 O ( 0.000000, 0.000000, 0.001915) 40 O ( 0.000000, 0.000000, 0.002246) 41 O ( 0.000000, 0.000000, 0.048530) 42 O ( 0.000000, 0.000000, 0.024665) 43 O ( 0.000000, 0.000000, 0.023368) 44 O ( 0.000000, 0.000000, 0.141579) 45 O ( 0.000000, 0.000000, 0.137718) 46 O ( 0.000000, 0.000000, 0.139604) 47 Ru ( 0.000000, 0.000000, -0.180989) 48 Ru ( 0.000000, 0.000000, 0.575950) 49 Ru ( 0.000000, 0.000000, -0.062374) 50 Ru ( 0.000000, 0.000000, 0.056549) 51 Ru ( 0.000000, 0.000000, 0.011285) 52 Ru ( 0.000000, 0.000000, -0.065321) 53 Ru ( 0.000000, 0.000000, 0.026579) 54 Ru ( 0.000000, 0.000000, 0.687230) 55 Ru ( 0.000000, 0.000000, -0.194457) 56 Ru ( 0.000000, 0.000000, 0.560266) 57 Ru ( 0.000000, 0.000000, -0.074848) 58 Ru ( 0.000000, 0.000000, 0.042596) 59 Ru ( 0.000000, 0.000000, -0.154825) 60 Ru ( 0.000000, 0.000000, -0.108015) 61 Ru ( 0.000000, 0.000000, -0.022888) 62 Ru ( 0.000000, 0.000000, -0.207529) 63 Ru ( 0.000000, 0.000000, 0.580486) 64 Ru ( 0.000000, 0.000000, -0.062739) 65 Ru ( 0.000000, 0.000000, 0.000598) 66 Ru ( 0.000000, 0.000000, 0.090436) 67 Ru ( 0.000000, 0.000000, -0.188976) 68 Ru ( 0.000000, 0.000000, -0.418510) 69 O ( 0.000000, 0.000000, -0.033110) 70 O ( 0.000000, 0.000000, 0.005698) 71 Ni ( 0.000000, 0.000000, 1.033861) 72 Ni ( 0.000000, 0.000000, 1.147096) 73 O ( 0.000000, 0.000000, 0.008185) 74 H ( 0.000000, 0.000000, -0.000540) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +399.050349 Potential: -557.920374 External: +0.000000 XC: -392.095058 Entropy (-ST): -1.530791 Local: +24.112562 -------------------------- Free energy: -528.383312 Extrapolated: -527.617917 Dipole-layer corrected work functions: 5.650038, 6.252994 eV Spin contamination: 2.263760 electrons Fermi level: -5.95152 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.14108 0.28980 -5.90785 0.13084 0 341 -6.08363 0.26312 -5.89657 0.12200 0 342 -6.06736 0.25368 -5.82447 0.07306 0 343 -6.01774 0.21992 -5.82039 0.07076 1 340 -6.18165 0.30300 -5.95924 0.17310 1 341 -6.12296 0.28247 -5.88096 0.11019 1 342 -6.09326 0.26831 -5.82273 0.07207 1 343 -6.03795 0.23452 -5.73596 0.03460 No gap Forces in eV/Ang: 0 O -0.00042 -0.02186 -0.30841 1 O -0.00038 -0.00269 0.45512 2 O -0.46874 -0.00244 -0.66748 3 O 0.46881 -0.00231 -0.66729 4 O -0.00355 0.00147 0.00825 5 O -0.00097 0.00612 0.19082 6 O -0.00802 0.00047 -0.05778 7 O 0.00777 -0.00071 -0.06003 8 O -0.00258 -0.00408 0.01783 9 O -0.00319 -0.00852 0.01157 10 O -0.00873 0.01086 -0.01393 11 O 0.00299 0.01128 -0.01361 12 O 0.00110 -0.00375 0.00069 13 O 0.00459 -0.00730 -0.00340 14 O 0.00102 0.01345 -0.35858 15 O 0.00089 0.01384 0.43274 16 O -0.46160 -0.00328 -0.66697 17 O 0.46143 -0.00307 -0.66661 18 O -0.00060 0.00196 -0.01066 19 O -0.00251 -0.06829 0.47664 20 O -0.04956 0.00097 -0.03975 21 O 0.04769 0.00146 -0.04296 22 O 0.00168 -0.01428 -0.00127 23 O 0.01479 0.00459 -0.00636 24 O 0.00152 0.01108 -0.00100 25 O 0.00044 0.00587 0.00178 26 O 0.00384 -0.00996 -0.01033 27 O -0.00792 0.02211 0.02564 28 O -0.00778 0.00504 -0.05211 29 O -0.00092 0.00553 -0.35416 30 O 0.00087 -0.01728 0.41100 31 O -0.47374 0.00539 -0.66721 32 O 0.47477 0.00507 -0.66696 33 O -0.00144 0.00760 -0.00019 34 O -0.00271 0.03703 0.47729 35 O -0.03960 -0.01543 -0.06356 36 O 0.03868 -0.01362 -0.06553 37 O 0.00314 -0.00938 0.03196 38 O -0.00125 0.01342 0.00365 39 O -0.00665 0.00339 -0.01000 40 O -0.00141 0.00075 -0.00990 41 O -0.02884 0.02269 -0.00914 42 O 0.00682 0.00402 0.00717 43 O -0.00448 0.01290 -0.00003 44 O 0.00044 0.00119 1.50958 45 O -0.00002 -0.00001 1.50731 46 O 0.00001 0.00285 1.51495 47 Ru -0.00021 -0.00460 1.64226 48 Ru -0.00043 0.01621 -2.45673 49 Ru 0.00177 0.00664 0.28127 50 Ru -0.00106 0.03823 -0.38052 51 Ru -0.00626 0.01603 -0.00457 52 Ru -0.00073 0.00387 0.01088 53 Ru -0.00508 -0.00355 0.01008 54 Ru 0.00548 0.00950 0.00277 55 Ru 0.00016 -0.00088 1.64984 56 Ru -0.00003 -0.00003 -2.43453 57 Ru -0.00259 -0.05635 0.34331 58 Ru 0.00199 0.02453 -0.32691 59 Ru -0.00209 0.04081 -0.01279 60 Ru -0.00205 0.00363 0.01649 61 Ru 0.01132 -0.02018 0.01761 62 Ru 0.00002 0.00356 1.65018 63 Ru -0.00177 -0.01589 -2.45791 64 Ru -0.00266 0.05054 0.41718 65 Ru 0.00249 -0.07262 -0.31130 66 Ru -0.00207 0.00072 0.01504 67 Ru -0.00664 0.00602 -0.00211 68 Ru 0.00576 -0.00949 -0.01136 69 O -0.00862 -0.01630 0.02773 70 O 0.00128 -0.01537 0.00846 71 Ni 0.00953 -0.02950 0.00590 72 Ni 0.00315 0.02075 0.02852 73 O 0.00273 -0.00513 0.00929 74 H 0.00527 -0.01074 0.02963 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H Ru O O O Ni Ni O Ru O O O 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 3.197749 -0.005774 20.158879 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.001648 0.021327 23.361413 ( 0.0000, 0.0000, 0.0000) 9 O 3.197296 -0.001955 22.762297 ( 0.0000, 0.0000, 0.0000) 10 O 1.254601 1.534824 21.400127 ( 0.0000, 0.0000, 0.0000) 11 O 5.138092 1.535107 21.401069 ( 0.0000, 0.0000, 0.0000) 12 O 0.008914 0.027410 25.711784 ( 0.0000, 0.0000, 0.0000) 13 O 4.413145 1.594197 24.684297 ( 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 3.196087 3.102738 20.171351 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.002003 3.022987 23.341516 ( 0.0000, 0.0000, 0.0000) 23 O 3.194449 3.108814 22.686428 ( 0.0000, 0.0000, 0.0000) 24 O 1.235109 4.651425 21.430554 ( 0.0000, 0.0000, 0.0000) 25 O 5.156145 4.651564 21.428369 ( 0.0000, 0.0000, 0.0000) 26 O 0.005952 2.982668 25.930586 ( 0.0000, 0.0000, 0.0000) 27 O 4.420360 4.644523 24.707399 ( 0.0000, 0.0000, 0.0000) 28 O 1.975083 4.662558 24.735466 ( 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 3.195687 6.216114 20.171379 ( 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 -0.001153 6.315373 23.380340 ( 0.0000, 0.0000, 0.0000) 38 O 3.194818 6.215883 22.567841 ( 0.0000, 0.0000, 0.0000) 39 O 1.236527 7.776741 21.408986 ( 0.0000, 0.0000, 0.0000) 40 O 5.157290 7.776879 21.409793 ( 0.0000, 0.0000, 0.0000) 41 O -0.064093 6.262616 26.015795 ( 0.0000, 0.0000, 0.0000) 42 O 4.417656 7.758980 24.707852 ( 0.0000, 0.0000, 0.0000) 43 O 1.981947 7.745644 24.727444 ( 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 -0.001144 -0.005224 21.408794 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194952 1.542717 21.475247 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201848 -0.038020 24.912080 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005464 1.638038 24.713237 ( 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 -0.001864 3.087007 21.427582 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195298 4.632108 21.444147 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201033 3.174498 25.011429 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001481 6.212523 21.446793 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196573 7.805361 21.449742 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002680 7.785041 24.646630 ( 0.0000, 0.0000, 0.0000) 69 O 3.193103 3.066929 26.686438 ( 0.0000, 0.0000, 0.0000) 70 O 3.182102 0.078031 26.602359 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.206001 6.188027 24.515477 ( 0.0000, 0.0000, 2.8000) 72 Ni 0.004641 4.616609 24.716976 ( 0.0000, 0.0000, 2.8000) 73 O 1.991273 1.595057 24.670262 ( 0.0000, 0.0000, 0.0000) 74 H 0.706375 6.284784 26.612824 ( 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 08:42:06 -3.82 +inf -527.688620 3 1 +4.6474 iter: 2 08:43:06 -2.57 -2.60 -536.562591 3 1 +2.4827 iter: 3 08:44:06 -2.52 -1.65 -527.486836 3 1 +3.5808 iter: 4 08:45:05 -3.20 -3.04 -527.594232 3 1 +4.0877 iter: 5 08:46:05 -3.54 -3.43 -527.610902 3 1 +4.2714 iter: 6 08:47:04 -3.97 -3.62 -527.617007 3 1 +4.3190 iter: 7 08:48:04 -4.49 -3.77 -527.618743 2 1 +4.2962 iter: 8 08:49:03 -5.08 -3.91 -527.618785 2 1 +4.2958 iter: 9 08:50:02 -5.46 -3.97 -527.617294 2 1 +4.3238 iter: 10 08:51:02 -5.95 -4.10 -527.618433 2 1 +4.3132 iter: 11 08:52:02 -6.31 -4.22 -527.617605 2 1 +4.3198 iter: 12 08:53:02 -6.69 -4.32 -527.618077 2 1 +4.3150 iter: 13 08:54:01 -6.81 -4.40 -527.617313 2 1 +4.3218 iter: 14 08:55:00 -6.87 -4.38 -527.617546 2 1 +4.3230 iter: 15 08:55:59 -7.00 -4.37 -527.617875 2 1 +4.3167 iter: 16 08:56:58 -7.39 -4.78 -527.617718 2 1 +4.3186 iter: 17 08:57:58 -7.78 -4.86 -527.617799 2 1 +4.3186 Converged after 17 iterations. Dipole moment: (-57.856832, -53.871234, -0.198643) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.317275) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002663) 1 O ( 0.000000, 0.000000, 0.025427) 2 O ( 0.000000, 0.000000, -0.012242) 3 O ( 0.000000, 0.000000, -0.012240) 4 O ( 0.000000, 0.000000, -0.017987) 5 O ( 0.000000, 0.000000, 0.009255) 6 O ( 0.000000, 0.000000, -0.000591) 7 O ( 0.000000, 0.000000, -0.000641) 8 O ( 0.000000, 0.000000, -0.038191) 9 O ( 0.000000, 0.000000, -0.020305) 10 O ( 0.000000, 0.000000, 0.000223) 11 O ( 0.000000, 0.000000, 0.000185) 12 O ( 0.000000, 0.000000, 0.019988) 13 O ( 0.000000, 0.000000, 0.007710) 14 O ( 0.000000, 0.000000, -0.005273) 15 O ( 0.000000, 0.000000, 0.023387) 16 O ( 0.000000, 0.000000, -0.012757) 17 O ( 0.000000, 0.000000, -0.012738) 18 O ( 0.000000, 0.000000, -0.008038) 19 O ( 0.000000, 0.000000, -0.000725) 20 O ( 0.000000, 0.000000, -0.000897) 21 O ( 0.000000, 0.000000, -0.000950) 22 O ( 0.000000, 0.000000, 0.051938) 23 O ( 0.000000, 0.000000, -0.010826) 24 O ( 0.000000, 0.000000, 0.000460) 25 O ( 0.000000, 0.000000, 0.000620) 26 O ( 0.000000, 0.000000, 0.255602) 27 O ( 0.000000, 0.000000, 0.043767) 28 O ( 0.000000, 0.000000, 0.047115) 29 O ( 0.000000, 0.000000, -0.006606) 30 O ( 0.000000, 0.000000, 0.021552) 31 O ( 0.000000, 0.000000, -0.012885) 32 O ( 0.000000, 0.000000, -0.012900) 33 O ( 0.000000, 0.000000, -0.006392) 34 O ( 0.000000, 0.000000, -0.000521) 35 O ( 0.000000, 0.000000, -0.000863) 36 O ( 0.000000, 0.000000, -0.000954) 37 O ( 0.000000, 0.000000, 0.017967) 38 O ( 0.000000, 0.000000, 0.042575) 39 O ( 0.000000, 0.000000, 0.001881) 40 O ( 0.000000, 0.000000, 0.002208) 41 O ( 0.000000, 0.000000, 0.048665) 42 O ( 0.000000, 0.000000, 0.024787) 43 O ( 0.000000, 0.000000, 0.023483) 44 O ( 0.000000, 0.000000, 0.140822) 45 O ( 0.000000, 0.000000, 0.136997) 46 O ( 0.000000, 0.000000, 0.138869) 47 Ru ( 0.000000, 0.000000, -0.179097) 48 Ru ( 0.000000, 0.000000, 0.573506) 49 Ru ( 0.000000, 0.000000, -0.062147) 50 Ru ( 0.000000, 0.000000, 0.056374) 51 Ru ( 0.000000, 0.000000, 0.009595) 52 Ru ( 0.000000, 0.000000, -0.064226) 53 Ru ( 0.000000, 0.000000, 0.026007) 54 Ru ( 0.000000, 0.000000, 0.684396) 55 Ru ( 0.000000, 0.000000, -0.192612) 56 Ru ( 0.000000, 0.000000, 0.557829) 57 Ru ( 0.000000, 0.000000, -0.074198) 58 Ru ( 0.000000, 0.000000, 0.042270) 59 Ru ( 0.000000, 0.000000, -0.154426) 60 Ru ( 0.000000, 0.000000, -0.110052) 61 Ru ( 0.000000, 0.000000, -0.023037) 62 Ru ( 0.000000, 0.000000, -0.205693) 63 Ru ( 0.000000, 0.000000, 0.577993) 64 Ru ( 0.000000, 0.000000, -0.062207) 65 Ru ( 0.000000, 0.000000, 0.000489) 66 Ru ( 0.000000, 0.000000, 0.091551) 67 Ru ( 0.000000, 0.000000, -0.187966) 68 Ru ( 0.000000, 0.000000, -0.415583) 69 O ( 0.000000, 0.000000, -0.032979) 70 O ( 0.000000, 0.000000, 0.005160) 71 Ni ( 0.000000, 0.000000, 1.035460) 72 Ni ( 0.000000, 0.000000, 1.146680) 73 O ( 0.000000, 0.000000, 0.008147) 74 H ( 0.000000, 0.000000, -0.000535) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +398.723504 Potential: -557.655035 External: +0.000000 XC: -392.033331 Entropy (-ST): -1.531881 Local: +24.113004 -------------------------- Free energy: -528.383739 Extrapolated: -527.617799 Dipole-layer corrected work functions: 5.650307, 6.252973 eV Spin contamination: 2.252543 electrons Fermi level: -5.95164 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.14141 0.28988 -5.90750 0.13047 0 341 -6.08431 0.26343 -5.89701 0.12224 0 342 -6.06747 0.25367 -5.82462 0.07308 0 343 -6.01796 0.21999 -5.82042 0.07071 1 340 -6.18160 0.30295 -5.95910 0.17288 1 341 -6.12318 0.28251 -5.88082 0.11000 1 342 -6.09325 0.26824 -5.82292 0.07211 1 343 -6.03821 0.23462 -5.73668 0.03479 No gap Forces in eV/Ang: 0 O -0.00046 -0.02166 -0.30753 1 O -0.00042 -0.00277 0.45461 2 O -0.46893 -0.00234 -0.66719 3 O 0.46900 -0.00221 -0.66700 4 O -0.00341 0.00498 0.00663 5 O -0.00175 0.00647 0.18559 6 O -0.00880 0.00002 -0.05846 7 O 0.00855 -0.00116 -0.06099 8 O -0.00212 0.00260 -0.00032 9 O -0.00419 -0.00448 0.00936 10 O -0.01615 0.01482 -0.00600 11 O 0.00810 0.01488 -0.00634 12 O 0.00235 -0.00847 -0.00947 13 O -0.00202 -0.00512 0.00324 14 O 0.00101 0.01371 -0.35790 15 O 0.00082 0.01406 0.43238 16 O -0.46178 -0.00320 -0.66662 17 O 0.46162 -0.00298 -0.66626 18 O -0.00053 0.00399 -0.00331 19 O -0.00304 -0.06400 0.47467 20 O -0.05002 0.00133 -0.04046 21 O 0.04813 0.00185 -0.04402 22 O 0.00127 -0.01330 -0.01104 23 O 0.01126 0.00220 -0.00293 24 O 0.00821 0.00858 0.00375 25 O -0.00774 0.00461 0.00627 26 O 0.00475 -0.01699 -0.01780 27 O -0.01404 0.00130 0.01775 28 O 0.00312 -0.01526 -0.03086 29 O -0.00097 0.00610 -0.35388 30 O 0.00083 -0.01746 0.41035 31 O -0.47395 0.00524 -0.66689 32 O 0.47500 0.00492 -0.66664 33 O -0.00212 0.00454 0.00068 34 O -0.00317 0.03674 0.47707 35 O -0.04023 -0.01538 -0.06465 36 O 0.03926 -0.01366 -0.06681 37 O 0.00227 -0.00200 0.00253 38 O -0.00053 0.01548 0.00397 39 O -0.01335 0.00087 0.00360 40 O 0.00473 -0.00114 0.00171 41 O -0.00892 0.02471 0.01751 42 O 0.00059 0.00990 0.01155 43 O 0.00235 0.01742 0.00615 44 O 0.00041 0.00105 1.51010 45 O -0.00001 0.00007 1.50781 46 O 0.00002 0.00289 1.51550 47 Ru -0.00022 -0.00465 1.64426 48 Ru -0.00041 0.01644 -2.45828 49 Ru 0.00217 0.00651 0.28286 50 Ru -0.00094 0.03821 -0.38154 51 Ru -0.00285 0.01379 -0.00306 52 Ru 0.00039 0.00285 -0.00273 53 Ru 0.00146 -0.00432 -0.00421 54 Ru 0.00158 0.01476 0.00671 55 Ru 0.00015 -0.00063 1.65182 56 Ru -0.00006 0.00005 -2.43608 57 Ru -0.00209 -0.05642 0.34172 58 Ru 0.00197 0.02465 -0.32771 59 Ru 0.00189 0.01300 -0.00935 60 Ru -0.00137 0.00534 0.00223 61 Ru 0.00391 0.00734 0.01852 62 Ru -0.00000 0.00342 1.65239 63 Ru -0.00180 -0.01621 -2.45902 64 Ru -0.00239 0.05091 0.41674 65 Ru 0.00270 -0.07362 -0.31075 66 Ru -0.00255 0.01450 0.01147 67 Ru -0.00286 0.00712 -0.00540 68 Ru 0.00629 -0.00181 0.02483 69 O -0.01165 -0.00877 0.01862 70 O -0.00025 -0.01605 0.01029 71 Ni 0.00452 -0.02461 0.00690 72 Ni 0.00067 0.01831 0.02456 73 O 0.00859 -0.00797 0.01317 74 H -0.01570 -0.01814 0.01000 Writing to Ni-BC2-OH1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 8.105 8.104 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 341.139 341.139 1.0% | Hamiltonian: 14.193 0.008 0.0% | Atomic: 0.011 0.010 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.014 0.014 0.0% | Communicate: 6.786 6.786 0.0% | Hartree integrate/restrict: 0.119 0.119 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.651 1.245 0.0% | Communicate bwd 0: 0.462 0.462 0.0% | Communicate bwd 1: 0.565 0.565 0.0% | Communicate fwd 0: 0.378 0.378 0.0% | Communicate fwd 1: 0.627 0.627 0.0% | fft: 0.183 0.183 0.0% | fft2: 0.191 0.191 0.0% | XC 3D grid: 3.594 3.594 0.0% | vbar: 0.010 0.010 0.0% | LCAO initialization: 47.259 4.879 0.0% | LCAO eigensolver: 23.835 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.900 6.900 0.0% | Orbital Layouts: 16.843 16.843 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.069 0.069 0.0% | LCAO to grid: 14.948 14.948 0.0% | Set positions (LCAO WFS): 3.597 2.878 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: 0.384 0.384 0.0% | mktci: 0.330 0.330 0.0% | Redistribute: 0.030 0.030 0.0% | SCF-cycle: 34281.897 709.046 2.0% || Davidson: 33002.478 5919.995 16.5% |------| Apply hamiltonian: 855.856 855.856 2.4% || Subspace diag: 4654.089 0.328 0.0% | calc_h_matrix: 1883.509 1230.095 3.4% || Apply hamiltonian: 653.414 653.414 1.8% || diagonalize: 325.333 325.333 0.9% | rotate_psi: 2444.920 2444.920 6.8% |--| calc. matrices: 13419.975 9228.716 25.8% |---------| Apply hamiltonian: 4191.258 4191.258 11.7% |----| diagonalize: 3259.025 3259.025 9.1% |---| rotate_psi: 4893.538 4893.538 13.7% |----| Density: 76.553 0.018 0.0% | Atomic density matrices: 11.556 11.556 0.0% | Mix: 3.923 3.923 0.0% | Multipole moments: 0.491 0.491 0.0% | Pseudo density: 60.566 60.549 0.2% | Symmetrize density: 0.016 0.016 0.0% | Hamiltonian: 355.025 0.210 0.0% | Atomic: 0.292 0.287 0.0% | XC Correction: 0.005 0.005 0.0% | Calculate atomic Hamiltonians: 0.342 0.342 0.0% | Communicate: 171.737 171.737 0.5% | Hartree integrate/restrict: 3.084 3.084 0.0% | Poisson: 87.577 31.877 0.1% | Communicate bwd 0: 11.923 11.923 0.0% | Communicate bwd 1: 12.498 12.498 0.0% | Communicate fwd 0: 9.530 9.530 0.0% | Communicate fwd 1: 12.345 12.345 0.0% | fft: 4.631 4.631 0.0% | fft2: 4.773 4.773 0.0% | XC 3D grid: 91.545 91.545 0.3% | vbar: 0.238 0.238 0.0% | Orthonormalize: 138.795 0.022 0.0% | calc_s_matrix: 23.378 23.378 0.1% | inverse-cholesky: 67.662 67.662 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 47.729 47.729 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1103.159 1103.159 3.1% || ------------------------------------------------------------------- Total: 35795.783 100.0% Memory usage: 511.84 MiB Date: Sat Jun 11 08:58:15 2022