___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node486.cluster Date: Fri Sep 9 22:38:38 2022 Arch: x86_64 Pid: 22296 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: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} 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 Using partial waves for O as LCAO basis 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 Using partial waves for Ru as LCAO basis 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 Using partial waves for Ni as LCAO basis 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 Using partial waves for H as LCAO basis Reference energy: -2900561.995552 Spin-polarized calculation. Magnetic moment: 2.200000 Occupation numbers: Fermi-Dirac: width=0.0500 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: 1e-06 eV^2 Maximum number of iterations: 800 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: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 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: 87.12 MiB Calculator: 236.39 MiB Density: 6.69 MiB Arrays: 2.10 MiB Localized functions: 4.00 MiB Mixer: 0.59 MiB Hamiltonian: 1.83 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 227.88 MiB Arrays psit_nG: 149.06 MiB Eigensolver: 77.72 MiB Projections: 0.54 MiB Projectors: 0.56 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 77 Number of atomic orbitals: 519 Number of bands in calculation: 424 Bands to converge: occupied states only Number of valence electrons: 697 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 424 bands from LCAO basis set O O O HNi O Ru O O Ni O Ru O ORu O O O Ru Ru Ru O O ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O 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 3.198069 0.002389 20.164386 ( 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 -0.002353 0.026811 23.359849 ( 0.0000, 0.0000, 0.0000) 9 O 3.196699 0.006122 22.721800 ( 0.0000, 0.0000, 0.0000) 10 O 1.243180 1.550675 21.415961 ( 0.0000, 0.0000, 0.0000) 11 O 5.150543 1.551159 21.415779 ( 0.0000, 0.0000, 0.0000) 12 O -0.006203 0.068025 25.802117 ( 0.0000, 0.0000, 0.0000) 13 O 4.408976 1.553287 24.665965 ( 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 3.197183 3.102235 20.166184 ( 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 -0.002323 3.074894 23.355935 ( 0.0000, 0.0000, 0.0000) 23 O 3.194326 3.099235 22.716949 ( 0.0000, 0.0000, 0.0000) 24 O 1.246452 4.650609 21.409326 ( 0.0000, 0.0000, 0.0000) 25 O 5.146428 4.649818 21.408119 ( 0.0000, 0.0000, 0.0000) 26 O -0.006875 3.036522 25.798633 ( 0.0000, 0.0000, 0.0000) 27 O 4.411556 4.693776 24.570483 ( 0.0000, 0.0000, 0.0000) 28 O 1.973364 4.693175 24.567800 ( 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 3.197612 6.216370 20.178643 ( 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 -0.003994 6.215502 23.307792 ( 0.0000, 0.0000, 0.0000) 38 O 3.196207 6.216583 22.634194 ( 0.0000, 0.0000, 0.0000) 39 O 1.246571 7.781532 21.411490 ( 0.0000, 0.0000, 0.0000) 40 O 5.146596 7.781765 21.409855 ( 0.0000, 0.0000, 0.0000) 41 O -0.004199 6.213874 25.710175 ( 0.0000, 0.0000, 0.0000) 42 O 4.412422 7.733162 24.577308 ( 0.0000, 0.0000, 0.0000) 43 O 1.975513 7.736166 24.575201 ( 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 -0.001004 -0.003623 21.440412 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197073 1.551494 21.456403 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193766 -0.038325 24.850432 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004328 1.551081 24.734524 ( 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 -0.000950 3.107867 21.438765 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196541 4.656311 21.444521 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192947 3.139487 24.848697 ( 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 -0.001334 6.215787 21.450499 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196914 7.776331 21.445333 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193161 6.212502 24.932389 ( 0.0000, 0.0000, 0.0000) 69 O 3.180956 6.199896 26.607904 ( 0.0000, 0.0000, 0.0000) 70 O 3.191468 3.156227 26.540385 ( 0.0000, 0.0000, 0.0000) 71 O 3.199233 -0.045612 26.542346 ( 0.0000, 0.0000, 0.0000) 72 O 1.979615 1.552031 24.670259 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003779 7.732560 24.575929 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.004429 4.695890 24.573062 ( 0.0000, 0.0000, 1.1000) 75 O 2.491468 3.156227 27.240385 ( 0.0000, 0.0000, 0.0000) 76 H 0.693125 3.036522 26.498633 ( 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 22:40:01 +0.78 +inf -665.337112 3 1 +0.2135 iter: 2 22:41:02 -0.22 -1.00 -675.164195 4 1 +0.0405 iter: 3 22:42:03 -0.64 -0.98 -661.941866 4 1 +0.0831 iter: 4 22:43:04 -0.63 -1.00 -586.557487 37 1 +0.0961 iter: 5 22:44:04 -0.52 -1.15 -597.057864 37 1 +0.0112 iter: 6 22:45:05 -1.00 -1.12 -593.126898 4 1 +0.1670 iter: 7 22:46:06 -1.02 -1.15 -543.751909 37 1 +0.0514 iter: 8 22:47:06 -1.20 -1.35 -538.643539 4 1 +0.0783 iter: 9 22:48:07 -1.35 -1.40 -535.152670 4 1 +0.0430 iter: 10 22:49:07 -2.03 -1.45 -535.026665 4 1 +0.0309 iter: 11 22:50:07 -1.97 -1.47 -533.293893 4 1 +0.0413 iter: 12 22:51:08 -1.99 -1.50 -531.961355 4 1 +0.0243 iter: 13 22:52:08 -2.30 -1.55 -531.690913 4 1 +0.0221 iter: 14 22:53:08 -2.16 -1.58 -531.799365 4 1 +0.0124 iter: 15 22:54:09 -2.42 -1.65 -533.208872 3 1 +0.0361 iter: 16 22:55:09 -2.45 -1.60 -531.576699 4 1 +0.0104 iter: 17 22:56:10 -2.39 -1.72 -531.716454 4 1 +0.0103 iter: 18 22:57:11 -2.23 -1.82 -532.227729 4 1 +0.0100 iter: 19 22:58:11 -2.39 -1.94 -536.910804 3 1 +0.0187 iter: 20 22:59:12 -2.39 -1.64 -532.331232 4 1 +0.0087 iter: 21 23:00:12 -2.53 -2.00 -532.121390 4 1 +0.0074 iter: 22 23:01:12 -2.51 -2.08 -531.963640 4 1 +0.0065 iter: 23 23:02:12 -2.34 -2.09 -534.047066 4 1 +0.0264 iter: 24 23:03:12 -2.36 -1.80 -532.043689 4 1 +0.0064 iter: 25 23:04:13 -3.02 -2.06 -531.577219 3 1 +0.0072 iter: 26 23:05:13 -2.87 -2.19 -531.502767 3 1 +0.0049 iter: 27 23:06:14 -2.81 -2.22 -531.330082 3 1 +0.0125 iter: 28 23:07:14 -3.82 -2.31 -531.304677 3 1 +0.0054 iter: 29 23:08:15 -3.60 -2.35 -531.269435 3 1 +0.0290 iter: 30 23:09:15 -3.15 -2.39 -531.189588 4 1 +0.0221 iter: 31 23:10:16 -2.94 -2.61 -531.176345 3 1 +0.0224 iter: 32 23:11:16 -3.45 -2.73 -531.181378 3 1 +0.0209 iter: 33 23:12:16 -4.01 -2.74 -531.181883 3 1 +0.0243 iter: 34 23:13:16 -4.08 -2.72 -531.178554 3 1 +0.0234 iter: 35 23:14:17 -4.06 -2.82 -531.181882 3 1 +0.0231 iter: 36 23:15:17 -4.32 -2.83 -531.186988 3 1 +0.0212 iter: 37 23:16:18 -4.59 -2.84 -531.186029 2 1 +0.0238 iter: 38 23:17:18 -4.81 -2.85 -531.185659 2 1 +0.0218 iter: 39 23:18:19 -4.67 -2.88 -531.188282 2 1 +0.0245 iter: 40 23:19:19 -4.72 -2.87 -531.186616 2 1 +0.0113 iter: 41 23:20:20 -4.98 -2.90 -531.186296 3 1 +0.0118 iter: 42 23:21:21 -4.79 -2.90 -531.183901 3 1 +0.0098 iter: 43 23:22:21 -4.72 -2.93 -531.181930 3 1 +0.0066 iter: 44 23:23:22 -4.80 -2.94 -531.182105 3 1 +0.0159 iter: 45 23:24:23 -4.71 -2.93 -531.177169 3 1 +0.0182 iter: 46 23:25:23 -4.97 -2.96 -531.175170 3 1 +0.0155 iter: 47 23:26:23 -4.91 -2.98 -531.172004 3 1 +0.0149 iter: 48 23:27:25 -4.65 -2.99 -531.170710 3 1 +0.0166 iter: 49 23:28:26 -5.11 -3.00 -531.168998 3 1 +0.0191 iter: 50 23:29:26 -5.04 -3.01 -531.167683 3 1 +0.0151 iter: 51 23:30:27 -4.78 -3.03 -531.165993 3 1 +0.0162 iter: 52 23:31:27 -4.77 -3.04 -531.167505 3 1 +0.0125 iter: 53 23:32:27 -5.25 -3.02 -531.163994 2 1 +0.0121 iter: 54 23:33:28 -5.15 -3.05 -531.163317 3 1 +0.0132 iter: 55 23:34:28 -4.97 -3.09 -531.162929 3 1 +0.0166 iter: 56 23:35:28 -5.08 -3.10 -531.164144 3 1 +0.0145 iter: 57 23:36:28 -5.41 -3.09 -531.162259 2 1 +0.0173 iter: 58 23:37:29 -5.28 -3.09 -531.162696 2 1 +0.0129 iter: 59 23:38:30 -4.99 -3.14 -531.163001 2 1 +0.0120 iter: 60 23:39:30 -5.05 -3.16 -531.163722 3 1 +0.0151 iter: 61 23:40:32 -4.65 -3.17 -531.188803 2 1 +0.0214 iter: 62 23:41:32 -4.40 -2.78 -531.161970 3 1 +0.0150 iter: 63 23:42:33 -4.65 -3.31 -531.161008 3 1 +0.0150 iter: 64 23:43:34 -4.90 -3.41 -531.160558 3 1 +0.0157 iter: 65 23:44:34 -4.82 -3.49 -531.162374 3 1 +0.0180 iter: 66 23:45:35 -5.07 -3.22 -531.159939 2 1 +0.0152 iter: 67 23:46:35 -6.10 -3.66 -531.159650 2 1 +0.0132 iter: 68 23:47:36 -5.79 -3.72 -531.159729 2 1 +0.0176 iter: 69 23:48:36 -6.51 -3.78 -531.159641 2 1 +0.0186 iter: 70 23:49:37 -6.46 -3.78 -531.160448 2 1 +0.0163 iter: 71 23:50:38 -5.79 -3.70 -531.159238 3 1 +0.0165 iter: 72 23:51:38 -5.65 -3.94 -531.159389 3 1 +0.0171 iter: 73 23:52:39 -6.41 -4.00 -531.159315 2 1 +0.0175 iter: 74 23:53:39 -6.16 -4.02 -531.159496 2 1 +0.0185 Converged after 74 iterations. Dipole moment: (-57.829510, -50.600715, -0.014899) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.017123) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000099) 1 O ( 0.000000, 0.000000, -0.000005) 2 O ( 0.000000, 0.000000, -0.000012) 3 O ( 0.000000, 0.000000, -0.000010) 4 O ( 0.000000, 0.000000, 0.000066) 5 O ( 0.000000, 0.000000, -0.000031) 6 O ( 0.000000, 0.000000, -0.000010) 7 O ( 0.000000, 0.000000, -0.000018) 8 O ( 0.000000, 0.000000, 0.000218) 9 O ( 0.000000, 0.000000, -0.000035) 10 O ( 0.000000, 0.000000, -0.000063) 11 O ( 0.000000, 0.000000, -0.000019) 12 O ( 0.000000, 0.000000, 0.002301) 13 O ( 0.000000, 0.000000, 0.000107) 14 O ( 0.000000, 0.000000, 0.000034) 15 O ( 0.000000, 0.000000, 0.000016) 16 O ( 0.000000, 0.000000, -0.000005) 17 O ( 0.000000, 0.000000, -0.000012) 18 O ( 0.000000, 0.000000, -0.000020) 19 O ( 0.000000, 0.000000, 0.000131) 20 O ( 0.000000, 0.000000, 0.000008) 21 O ( 0.000000, 0.000000, -0.000006) 22 O ( 0.000000, 0.000000, -0.000451) 23 O ( 0.000000, 0.000000, -0.000009) 24 O ( 0.000000, 0.000000, -0.000062) 25 O ( 0.000000, 0.000000, -0.000041) 26 O ( 0.000000, 0.000000, 0.000623) 27 O ( 0.000000, 0.000000, 0.000098) 28 O ( 0.000000, 0.000000, 0.000101) 29 O ( 0.000000, 0.000000, -0.000057) 30 O ( 0.000000, 0.000000, 0.000020) 31 O ( 0.000000, 0.000000, -0.000024) 32 O ( 0.000000, 0.000000, -0.000019) 33 O ( 0.000000, 0.000000, 0.000015) 34 O ( 0.000000, 0.000000, 0.000034) 35 O ( 0.000000, 0.000000, -0.000010) 36 O ( 0.000000, 0.000000, -0.000011) 37 O ( 0.000000, 0.000000, 0.000180) 38 O ( 0.000000, 0.000000, -0.000145) 39 O ( 0.000000, 0.000000, -0.000030) 40 O ( 0.000000, 0.000000, 0.000003) 41 O ( 0.000000, 0.000000, -0.000295) 42 O ( 0.000000, 0.000000, -0.000128) 43 O ( 0.000000, 0.000000, -0.000128) 44 O ( 0.000000, 0.000000, 0.000093) 45 O ( 0.000000, 0.000000, 0.000257) 46 O ( 0.000000, 0.000000, 0.000096) 47 Ru ( 0.000000, 0.000000, -0.000618) 48 Ru ( 0.000000, 0.000000, 0.000861) 49 Ru ( 0.000000, 0.000000, -0.000184) 50 Ru ( 0.000000, 0.000000, 0.000659) 51 Ru ( 0.000000, 0.000000, -0.000684) 52 Ru ( 0.000000, 0.000000, -0.000286) 53 Ru ( 0.000000, 0.000000, -0.001074) 54 Ru ( 0.000000, 0.000000, 0.006528) 55 Ru ( 0.000000, 0.000000, -0.000073) 56 Ru ( 0.000000, 0.000000, 0.000364) 57 Ru ( 0.000000, 0.000000, -0.000102) 58 Ru ( 0.000000, 0.000000, 0.000443) 59 Ru ( 0.000000, 0.000000, -0.002376) 60 Ru ( 0.000000, 0.000000, -0.000109) 61 Ru ( 0.000000, 0.000000, -0.000849) 62 Ru ( 0.000000, 0.000000, -0.000274) 63 Ru ( 0.000000, 0.000000, 0.000303) 64 Ru ( 0.000000, 0.000000, 0.000052) 65 Ru ( 0.000000, 0.000000, -0.000109) 66 Ru ( 0.000000, 0.000000, -0.001852) 67 Ru ( 0.000000, 0.000000, -0.000144) 68 Ru ( 0.000000, 0.000000, 0.001591) 69 O ( 0.000000, 0.000000, 0.000707) 70 O ( 0.000000, 0.000000, 0.000012) 71 O ( 0.000000, 0.000000, -0.000356) 72 O ( 0.000000, 0.000000, 0.000083) 73 Ni ( 0.000000, 0.000000, -0.002100) 74 Ni ( 0.000000, 0.000000, 0.012727) 75 O ( 0.000000, 0.000000, 0.000109) 76 H ( 0.000000, 0.000000, 0.000021) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +465.488390 Potential: -612.036031 External: +0.000000 XC: -409.408990 Entropy (-ST): -0.453023 Local: +25.023646 -------------------------- Free energy: -531.386008 Extrapolated: -531.159496 Dipole-layer corrected work functions: 5.702542, 5.747743 eV Spin contamination: 0.016393 electrons Fermi level: -5.72514 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.82418 0.29292 -5.82343 0.29238 0 347 -5.78024 0.25021 -5.77975 0.24959 0 348 -5.76392 0.22825 -5.76358 0.22775 0 349 -5.70949 0.14079 -5.70779 0.13803 1 346 -5.78994 0.26172 -5.78941 0.26112 1 347 -5.76706 0.23271 -5.76629 0.23163 1 348 -5.71389 0.14799 -5.71393 0.14806 1 349 -5.67520 0.08972 -5.67471 0.08909 No gap Forces in eV/Ang: 0 O -0.00599 0.04500 -0.32619 1 O 0.00365 -0.02959 0.46536 2 O -0.46499 -0.01279 -0.71023 3 O 0.45999 -0.00921 -0.70728 4 O 0.03314 0.10861 -0.03215 5 O 0.00449 0.04968 0.53945 6 O 0.02863 0.01072 -0.07328 7 O -0.02857 0.00729 -0.07715 8 O -0.01189 -0.22611 -0.07319 9 O -0.01511 0.01443 -0.02615 10 O 0.01656 -0.01481 -0.03225 11 O -0.03271 0.02080 0.01313 12 O -0.09024 0.17723 0.29466 13 O 0.37027 -0.38669 0.33769 14 O 0.00111 0.00125 -0.36289 15 O 0.02034 0.01918 0.47737 16 O -0.46511 0.00367 -0.70824 17 O 0.46862 0.00167 -0.71138 18 O 0.00327 -0.00051 0.08502 19 O 0.00046 -0.09821 0.36207 20 O -0.01454 -0.02184 -0.03899 21 O 0.01842 -0.01869 -0.05042 22 O -0.04017 -0.15635 0.50665 23 O 0.03607 0.04123 -0.51399 24 O 0.02236 0.00509 -0.03534 25 O -0.02101 -0.01760 0.01529 26 O 0.04356 2.56831 3.27399 27 O 0.12889 0.45824 0.26133 28 O -0.11563 0.21369 0.62376 29 O -0.00495 -0.03573 -0.32340 30 O -0.00398 0.01628 0.47187 31 O -0.46803 0.00904 -0.71071 32 O 0.46677 0.00523 -0.70591 33 O 0.04236 -0.06169 -0.07947 34 O 0.00279 0.10025 0.54143 35 O -0.00446 0.00577 -0.05379 36 O 0.00182 0.00867 -0.03631 37 O -0.01589 -0.04426 -0.00409 38 O 0.02527 -0.02977 0.12147 39 O 0.04583 0.01583 0.04068 40 O -0.05722 -0.01795 0.00720 41 O -0.00306 -0.06124 0.11138 42 O 0.08998 0.04662 0.05972 43 O -0.03178 0.02823 -0.00199 44 O 0.00226 -0.00343 1.36500 45 O 0.02822 -0.00028 1.34602 46 O 0.00387 -0.00097 1.35911 47 Ru 0.00205 0.01142 1.70281 48 Ru -0.03338 0.03755 -2.34339 49 Ru 0.01685 0.01339 0.36244 50 Ru 0.00200 0.01996 -0.33931 51 Ru 0.00862 0.05810 0.11978 52 Ru -0.11925 -0.08683 0.28118 53 Ru 0.18799 -0.01081 -0.52663 54 Ru -0.07158 -3.98246 -3.69867 55 Ru -0.00314 -0.00015 1.75006 56 Ru -0.02923 -0.00479 -2.31454 57 Ru -0.03267 -0.03893 0.36572 58 Ru 0.00023 0.03351 -0.35456 59 Ru 0.00615 0.00156 -0.08107 60 Ru -0.15790 0.16588 0.24607 61 Ru 1.70476 -0.29844 -7.92496 62 Ru 0.00431 -0.01349 1.71504 63 Ru 0.00284 -0.02767 -2.31097 64 Ru 0.01706 0.01289 0.38381 65 Ru 0.00756 -0.07103 -0.33114 66 Ru -0.01083 -0.20894 -0.01419 67 Ru -0.10111 -0.06309 0.05872 68 Ru 0.01281 0.02191 -0.68578 69 O 0.03771 0.01259 0.45614 70 O 27.05439 0.34283 -23.76255 71 O 0.00550 0.02436 0.48431 72 O -0.42151 0.04534 0.61057 73 Ni 0.07892 0.25450 -0.07152 74 Ni 0.06833 0.98919 -0.48156 75 O -28.34568 -0.14092 30.32844 76 H -0.33398 0.26950 -0.10466 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O Ru O O O O Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198101 0.002494 20.164355 ( 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 -0.002364 0.026593 23.359778 ( 0.0000, 0.0000, 0.0000) 9 O 3.196685 0.006136 22.721775 ( 0.0000, 0.0000, 0.0000) 10 O 1.243196 1.550661 21.415930 ( 0.0000, 0.0000, 0.0000) 11 O 5.150511 1.551179 21.415791 ( 0.0000, 0.0000, 0.0000) 12 O -0.006290 0.068196 25.802401 ( 0.0000, 0.0000, 0.0000) 13 O 4.409333 1.552914 24.666290 ( 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 3.197186 3.102235 20.166266 ( 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 -0.002362 3.074744 23.356423 ( 0.0000, 0.0000, 0.0000) 23 O 3.194361 3.099275 22.716454 ( 0.0000, 0.0000, 0.0000) 24 O 1.246474 4.650614 21.409292 ( 0.0000, 0.0000, 0.0000) 25 O 5.146408 4.649801 21.408134 ( 0.0000, 0.0000, 0.0000) 26 O -0.006833 3.038997 25.801788 ( 0.0000, 0.0000, 0.0000) 27 O 4.411680 4.694217 24.570735 ( 0.0000, 0.0000, 0.0000) 28 O 1.973252 4.693381 24.568401 ( 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 3.197653 6.216310 20.178567 ( 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 -0.004009 6.215459 23.307788 ( 0.0000, 0.0000, 0.0000) 38 O 3.196231 6.216554 22.634311 ( 0.0000, 0.0000, 0.0000) 39 O 1.246615 7.781548 21.411530 ( 0.0000, 0.0000, 0.0000) 40 O 5.146541 7.781748 21.409862 ( 0.0000, 0.0000, 0.0000) 41 O -0.004202 6.213815 25.710283 ( 0.0000, 0.0000, 0.0000) 42 O 4.412509 7.733207 24.577366 ( 0.0000, 0.0000, 0.0000) 43 O 1.975483 7.736194 24.575199 ( 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 -0.000995 -0.003567 21.440528 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196958 1.551410 21.456674 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193947 -0.038336 24.849924 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004397 1.547244 24.730960 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000944 3.107868 21.438687 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196388 4.656471 21.444758 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194590 3.139199 24.841061 ( 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 -0.001344 6.215586 21.450485 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196817 7.776271 21.445390 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193173 6.212524 24.931728 ( 0.0000, 0.0000, 0.0000) 69 O 3.180992 6.199908 26.608344 ( 0.0000, 0.0000, 0.0000) 70 O 3.217536 3.156557 26.517488 ( 0.0000, 0.0000, 0.0000) 71 O 3.199238 -0.045589 26.542813 ( 0.0000, 0.0000, 0.0000) 72 O 1.979209 1.552075 24.670847 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003703 7.732806 24.575860 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.004363 4.696843 24.572598 ( 0.0000, 0.0000, 1.1000) 75 O 2.464155 3.156091 27.269608 ( 0.0000, 0.0000, 0.0000) 76 H 0.692803 3.036782 26.498532 ( 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 23:56:04 -1.33 +inf -568.494558 35 1 -0.0016 iter: 2 23:57:05 -0.85 -1.40 -810.296757 37 1 +0.0006 iter: 3 23:58:06 -1.37 -0.98 -543.983246 38 1 -0.0022 iter: 4 23:59:07 -1.81 -1.60 -535.835101 4 1 -0.0009 iter: 5 00:00:08 -1.86 -2.04 -536.266785 3 1 +0.0041 iter: 6 00:01:09 -2.73 -1.94 -534.535631 4 1 +0.0007 iter: 7 00:02:09 -2.53 -2.31 -533.613116 3 1 +0.0008 iter: 8 00:03:10 -2.46 -2.67 -533.534189 3 1 +0.0010 iter: 9 00:04:11 -3.08 -2.64 -533.504033 3 1 +0.0026 iter: 10 00:05:12 -3.42 -2.66 -533.512826 2 1 +0.0012 iter: 11 00:06:13 -3.69 -2.67 -533.462800 3 1 +0.0019 iter: 12 00:07:15 -3.90 -2.97 -533.457608 3 1 +0.0019 iter: 13 00:08:17 -3.69 -3.01 -533.439936 3 1 +0.0024 iter: 14 00:09:18 -3.49 -3.05 -533.458855 3 1 +0.0023 iter: 15 00:10:19 -3.75 -2.79 -533.429110 3 1 +0.0033 iter: 16 00:11:20 -3.98 -3.08 -533.423672 2 1 +0.0031 iter: 17 00:12:22 -3.82 -3.22 -533.416748 3 1 +0.0040 iter: 18 00:13:23 -3.71 -3.31 -533.416110 2 1 +0.0021 iter: 19 00:14:25 -4.18 -3.36 -533.417991 3 1 +0.0021 iter: 20 00:15:26 -4.51 -3.17 -533.416430 2 1 +0.0024 iter: 21 00:16:27 -4.83 -3.35 -533.415117 2 1 +0.0028 iter: 22 00:17:28 -5.07 -3.49 -533.415041 2 1 +0.0020 iter: 23 00:18:30 -5.27 -3.54 -533.414474 2 1 +0.0021 iter: 24 00:19:31 -5.91 -3.55 -533.414697 2 1 +0.0023 iter: 25 00:20:33 -5.79 -3.66 -533.414327 2 1 +0.0024 iter: 26 00:21:34 -5.37 -3.70 -533.414350 2 1 +0.0026 iter: 27 00:22:35 -5.33 -3.75 -533.414491 2 1 +0.0025 iter: 28 00:23:36 -5.73 -3.56 -533.416321 2 1 +0.0026 iter: 29 00:24:38 -5.50 -3.53 -533.414506 2 1 +0.0029 iter: 30 00:25:39 -5.44 -3.81 -533.414511 2 1 +0.0029 iter: 31 00:26:40 -5.46 -3.80 -533.414556 2 1 +0.0033 iter: 32 00:27:42 -5.79 -3.72 -533.419299 2 1 +0.0033 iter: 33 00:28:44 -5.43 -3.33 -533.414496 2 1 +0.0037 iter: 34 00:29:45 -5.66 -3.83 -533.414498 2 1 +0.0038 iter: 35 00:30:46 -5.60 -3.90 -533.414374 2 1 +0.0040 iter: 36 00:31:47 -5.70 -3.96 -533.415067 2 1 +0.0045 iter: 37 00:32:48 -6.65 -3.82 -533.414439 2 1 +0.0032 iter: 38 00:33:50 -6.61 -4.05 -533.414495 2 1 +0.0032 Converged after 38 iterations. Dipole moment: (-57.807988, -50.553064, -0.110213) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002939) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000024) 1 O ( 0.000000, 0.000000, -0.000004) 2 O ( 0.000000, 0.000000, -0.000013) 3 O ( 0.000000, 0.000000, -0.000013) 4 O ( 0.000000, 0.000000, 0.000014) 5 O ( 0.000000, 0.000000, -0.000004) 6 O ( 0.000000, 0.000000, -0.000004) 7 O ( 0.000000, 0.000000, -0.000005) 8 O ( 0.000000, 0.000000, 0.000048) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000019) 11 O ( 0.000000, 0.000000, -0.000012) 12 O ( 0.000000, 0.000000, 0.000576) 13 O ( 0.000000, 0.000000, 0.000019) 14 O ( 0.000000, 0.000000, 0.000005) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, -0.000011) 17 O ( 0.000000, 0.000000, -0.000013) 18 O ( 0.000000, 0.000000, -0.000003) 19 O ( 0.000000, 0.000000, 0.000032) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000002) 22 O ( 0.000000, 0.000000, -0.000112) 23 O ( 0.000000, 0.000000, -0.000009) 24 O ( 0.000000, 0.000000, -0.000022) 25 O ( 0.000000, 0.000000, -0.000020) 26 O ( 0.000000, 0.000000, 0.000143) 27 O ( 0.000000, 0.000000, 0.000021) 28 O ( 0.000000, 0.000000, 0.000023) 29 O ( 0.000000, 0.000000, -0.000015) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, -0.000016) 32 O ( 0.000000, 0.000000, -0.000015) 33 O ( 0.000000, 0.000000, 0.000003) 34 O ( 0.000000, 0.000000, 0.000014) 35 O ( 0.000000, 0.000000, -0.000004) 36 O ( 0.000000, 0.000000, -0.000004) 37 O ( 0.000000, 0.000000, 0.000015) 38 O ( 0.000000, 0.000000, -0.000029) 39 O ( 0.000000, 0.000000, -0.000005) 40 O ( 0.000000, 0.000000, -0.000004) 41 O ( 0.000000, 0.000000, -0.000038) 42 O ( 0.000000, 0.000000, -0.000027) 43 O ( 0.000000, 0.000000, -0.000027) 44 O ( 0.000000, 0.000000, 0.000024) 45 O ( 0.000000, 0.000000, 0.000057) 46 O ( 0.000000, 0.000000, 0.000033) 47 Ru ( 0.000000, 0.000000, -0.000283) 48 Ru ( 0.000000, 0.000000, 0.000175) 49 Ru ( 0.000000, 0.000000, -0.000056) 50 Ru ( 0.000000, 0.000000, 0.000197) 51 Ru ( 0.000000, 0.000000, -0.000137) 52 Ru ( 0.000000, 0.000000, -0.000005) 53 Ru ( 0.000000, 0.000000, -0.000238) 54 Ru ( 0.000000, 0.000000, 0.001629) 55 Ru ( 0.000000, 0.000000, -0.000146) 56 Ru ( 0.000000, 0.000000, 0.000116) 57 Ru ( 0.000000, 0.000000, -0.000050) 58 Ru ( 0.000000, 0.000000, 0.000168) 59 Ru ( 0.000000, 0.000000, -0.000880) 60 Ru ( 0.000000, 0.000000, 0.000122) 61 Ru ( 0.000000, 0.000000, -0.000255) 62 Ru ( 0.000000, 0.000000, -0.000196) 63 Ru ( 0.000000, 0.000000, 0.000095) 64 Ru ( 0.000000, 0.000000, -0.000031) 65 Ru ( 0.000000, 0.000000, 0.000013) 66 Ru ( 0.000000, 0.000000, -0.000477) 67 Ru ( 0.000000, 0.000000, -0.000069) 68 Ru ( 0.000000, 0.000000, 0.000311) 69 O ( 0.000000, 0.000000, 0.000137) 70 O ( 0.000000, 0.000000, -0.000020) 71 O ( 0.000000, 0.000000, -0.000080) 72 O ( 0.000000, 0.000000, 0.000014) 73 Ni ( 0.000000, 0.000000, -0.000539) 74 Ni ( 0.000000, 0.000000, 0.002635) 75 O ( 0.000000, 0.000000, 0.000006) 76 H ( 0.000000, 0.000000, 0.000005) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +447.772346 Potential: -599.292078 External: +0.000000 XC: -406.849020 Entropy (-ST): -0.450092 Local: +25.179304 -------------------------- Free energy: -533.639541 Extrapolated: -533.414495 Dipole-layer corrected work functions: 5.710385, 6.044762 eV Spin contamination: 0.004771 electrons Fermi level: -5.87757 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.97886 0.29449 -5.97868 0.29436 0 347 -5.93078 0.24782 -5.93068 0.24770 0 348 -5.91341 0.22396 -5.91339 0.22394 0 349 -5.86019 0.13798 -5.85990 0.13751 1 346 -5.94284 0.26225 -5.94274 0.26213 1 347 -5.92398 0.23890 -5.92384 0.23871 1 348 -5.86768 0.15024 -5.86776 0.15036 1 349 -5.82590 0.08748 -5.82582 0.08736 No gap Forces in eV/Ang: 0 O -0.00596 0.04448 -0.34858 1 O 0.00382 -0.02571 0.47616 2 O -0.45745 -0.01382 -0.70973 3 O 0.45253 -0.01043 -0.70657 4 O 0.03109 0.09536 -0.02634 5 O 0.00414 0.04874 0.54167 6 O 0.02996 0.00971 -0.07211 7 O -0.03070 0.00635 -0.07540 8 O -0.00284 -0.24817 -0.07851 9 O -0.01783 0.01317 -0.03232 10 O 0.01715 -0.01447 -0.03330 11 O -0.03293 0.01860 0.00667 12 O -0.08847 0.14562 0.24799 13 O 0.38919 -0.35769 0.32108 14 O 0.00108 0.00075 -0.38611 15 O 0.01917 0.01893 0.48287 16 O -0.45674 0.00493 -0.70759 17 O 0.46019 0.00259 -0.71029 18 O 0.00419 -0.00302 0.07439 19 O -0.00023 -0.09797 0.36356 20 O -0.01306 -0.02114 -0.03794 21 O 0.01660 -0.01852 -0.04880 22 O -0.04386 -0.13755 0.48418 23 O 0.04491 0.03414 -0.52965 24 O 0.02379 0.00725 -0.04036 25 O -0.02420 -0.01442 0.00408 26 O -0.08660 2.36229 2.89418 27 O 0.16156 0.42736 0.27151 28 O -0.11549 0.19270 0.58171 29 O -0.00491 -0.03444 -0.34614 30 O -0.00399 0.01286 0.48408 31 O -0.45813 0.00906 -0.70956 32 O 0.45787 0.00530 -0.70524 33 O 0.03996 -0.04928 -0.06754 34 O 0.00215 0.10145 0.54608 35 O -0.00252 0.00624 -0.05170 36 O -0.00045 0.00909 -0.03542 37 O -0.01453 -0.05135 0.02560 38 O 0.02059 -0.02773 0.11039 39 O 0.05608 0.01473 0.03359 40 O -0.06783 -0.01850 0.00043 41 O -0.00374 -0.04816 0.06891 42 O 0.11033 0.05439 0.07031 43 O -0.05749 0.03855 0.01300 44 O 0.00219 -0.00270 1.35120 45 O 0.02713 -0.00115 1.33525 46 O 0.00332 -0.00076 1.34601 47 Ru 0.00192 0.01174 1.64532 48 Ru -0.03273 0.03584 -2.34006 49 Ru 0.01629 0.01338 0.36448 50 Ru 0.00215 0.02243 -0.33353 51 Ru 0.00721 0.06102 0.08344 52 Ru -0.11377 -0.05367 0.22438 53 Ru 0.16516 0.01593 -0.35176 54 Ru -0.07291 -3.63356 -3.38849 55 Ru -0.00350 -0.00036 1.69334 56 Ru -0.02824 -0.00263 -2.30981 57 Ru -0.02922 -0.03830 0.37108 58 Ru 0.00072 0.03018 -0.34935 59 Ru 0.00530 -0.00060 -0.08862 60 Ru -0.14896 0.12851 0.19758 61 Ru 1.45621 -0.27639 -8.20672 62 Ru 0.00428 -0.01366 1.65686 63 Ru 0.00243 -0.02848 -2.30973 64 Ru 0.01698 0.01366 0.38344 65 Ru 0.00704 -0.07142 -0.32780 66 Ru -0.01077 -0.21018 -0.03605 67 Ru -0.09423 -0.05794 0.03076 68 Ru 0.00975 -0.02339 -0.49193 69 O 0.04797 0.08271 0.28410 70 O 14.21381 0.32940 -9.78286 71 O 0.01397 -0.03014 0.33714 72 O -0.39933 0.04222 0.55236 73 Ni 0.07877 0.23463 -0.04717 74 Ni 0.06772 0.91792 -0.42347 75 O -15.42962 -0.14507 16.76061 76 H -0.13716 0.27941 0.03790 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198238 0.002884 20.164257 ( 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 -0.002339 0.025339 23.359389 ( 0.0000, 0.0000, 0.0000) 9 O 3.196590 0.006193 22.721597 ( 0.0000, 0.0000, 0.0000) 10 O 1.243279 1.550595 21.415770 ( 0.0000, 0.0000, 0.0000) 11 O 5.150356 1.551256 21.415795 ( 0.0000, 0.0000, 0.0000) 12 O -0.006696 0.068742 25.803362 ( 0.0000, 0.0000, 0.0000) 13 O 4.411233 1.551365 24.667721 ( 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 3.197209 3.102210 20.166568 ( 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 -0.002582 3.074181 23.358591 ( 0.0000, 0.0000, 0.0000) 23 O 3.194609 3.099405 22.713911 ( 0.0000, 0.0000, 0.0000) 24 O 1.246591 4.650657 21.409082 ( 0.0000, 0.0000, 0.0000) 25 O 5.146281 4.649748 21.408105 ( 0.0000, 0.0000, 0.0000) 26 O -0.007792 3.049165 25.813703 ( 0.0000, 0.0000, 0.0000) 27 O 4.412574 4.696084 24.572048 ( 0.0000, 0.0000, 0.0000) 28 O 1.972713 4.694193 24.570942 ( 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 3.197830 6.216133 20.178302 ( 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 -0.004072 6.215189 23.308034 ( 0.0000, 0.0000, 0.0000) 38 O 3.196308 6.216433 22.634780 ( 0.0000, 0.0000, 0.0000) 39 O 1.246921 7.781612 21.411656 ( 0.0000, 0.0000, 0.0000) 40 O 5.146178 7.781659 21.409835 ( 0.0000, 0.0000, 0.0000) 41 O -0.004223 6.213646 25.710424 ( 0.0000, 0.0000, 0.0000) 42 O 4.413111 7.733494 24.577739 ( 0.0000, 0.0000, 0.0000) 43 O 1.975104 7.736418 24.575324 ( 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 -0.000968 -0.003269 21.440763 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196449 1.551300 21.457482 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194622 -0.038148 24.849024 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004744 1.531740 24.716438 ( 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 -0.000923 3.107856 21.438240 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195730 4.656912 21.445476 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200340 3.138001 24.801495 ( 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 -0.001394 6.214598 21.450223 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196406 7.776022 21.445415 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193206 6.212221 24.930253 ( 0.0000, 0.0000, 0.0000) 69 O 3.181260 6.200593 26.608940 ( 0.0000, 0.0000, 0.0000) 70 O 3.229368 3.158040 26.531218 ( 0.0000, 0.0000, 0.0000) 71 O 3.199340 -0.045961 26.543763 ( 0.0000, 0.0000, 0.0000) 72 O 1.977436 1.552259 24.673182 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003335 7.733818 24.575744 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.004049 4.700832 24.570865 ( 0.0000, 0.0000, 1.1000) 75 O 2.446961 3.155395 27.290252 ( 0.0000, 0.0000, 0.0000) 76 H 0.692999 3.038131 26.499316 ( 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 00:36:12 -1.59 +inf -545.891121 4 1 +0.0020 iter: 2 00:37:13 -1.18 -1.56 -691.549061 31 1 -0.0002 iter: 3 00:38:15 -1.57 -1.10 -537.895594 33 1 +0.0007 iter: 4 00:39:16 -2.00 -1.87 -534.813545 3 1 +0.0008 iter: 5 00:40:18 -2.39 -2.47 -534.732573 3 1 +0.0023 iter: 6 00:41:20 -3.17 -2.44 -534.640090 3 1 +0.0008 iter: 7 00:42:21 -3.18 -2.48 -534.454241 3 1 +0.0012 iter: 8 00:43:22 -3.51 -2.96 -534.445430 3 1 +0.0013 iter: 9 00:44:24 -3.77 -3.00 -534.442928 2 1 +0.0019 iter: 10 00:45:25 -4.25 -3.00 -534.446660 3 1 +0.0013 iter: 11 00:46:27 -4.48 -2.99 -534.436930 3 1 +0.0015 iter: 12 00:47:28 -4.28 -3.15 -534.433413 3 1 +0.0017 iter: 13 00:48:30 -4.14 -3.23 -534.430514 3 1 +0.0016 iter: 14 00:49:31 -4.51 -3.31 -534.436054 2 1 +0.0019 iter: 15 00:50:33 -4.62 -3.11 -534.429307 3 1 +0.0021 iter: 16 00:51:35 -4.61 -3.37 -534.428729 3 1 +0.0023 iter: 17 00:52:36 -4.70 -3.43 -534.428451 3 1 +0.0016 iter: 18 00:53:38 -4.94 -3.43 -534.430816 2 1 +0.0014 iter: 19 00:54:40 -5.22 -3.33 -534.427958 3 1 +0.0017 iter: 20 00:55:41 -5.21 -3.61 -534.427898 2 1 +0.0016 iter: 21 00:56:43 -5.15 -3.72 -534.427638 2 1 +0.0017 iter: 22 00:57:45 -5.26 -3.81 -534.429152 2 1 +0.0017 iter: 23 00:58:47 -5.60 -3.52 -534.427507 2 1 +0.0021 iter: 24 00:59:48 -5.63 -3.84 -534.427576 2 1 +0.0017 iter: 25 01:00:49 -5.37 -3.89 -534.427467 2 1 +0.0009 iter: 26 01:01:51 -5.54 -3.90 -534.427747 2 1 +0.0009 iter: 27 01:02:53 -5.94 -3.83 -534.427331 2 1 +0.0010 iter: 28 01:03:54 -6.17 -3.85 -534.427336 2 1 +0.0010 iter: 29 01:04:56 -5.87 -3.92 -534.427240 2 1 +0.0010 iter: 30 01:05:57 -6.07 -3.88 -534.427309 2 1 +0.0007 iter: 31 01:06:59 -6.50 -3.99 -534.427214 2 1 +0.0007 iter: 32 01:08:00 -6.37 -3.93 -534.427236 2 1 +0.0008 iter: 33 01:09:02 -6.21 -4.02 -534.427180 2 1 +0.0010 Converged after 33 iterations. Dipole moment: (-57.711456, -50.539517, -0.151070) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000876) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000012) 1 O ( 0.000000, 0.000000, -0.000003) 2 O ( 0.000000, 0.000000, -0.000009) 3 O ( 0.000000, 0.000000, -0.000009) 4 O ( 0.000000, 0.000000, 0.000006) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, -0.000002) 8 O ( 0.000000, 0.000000, 0.000018) 9 O ( 0.000000, 0.000000, -0.000010) 10 O ( 0.000000, 0.000000, -0.000011) 11 O ( 0.000000, 0.000000, -0.000007) 12 O ( 0.000000, 0.000000, 0.000209) 13 O ( 0.000000, 0.000000, 0.000008) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000007) 17 O ( 0.000000, 0.000000, -0.000008) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, 0.000013) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000002) 22 O ( 0.000000, 0.000000, -0.000043) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, -0.000013) 25 O ( 0.000000, 0.000000, -0.000010) 26 O ( 0.000000, 0.000000, 0.000069) 27 O ( 0.000000, 0.000000, 0.000016) 28 O ( 0.000000, 0.000000, 0.000016) 29 O ( 0.000000, 0.000000, -0.000008) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000009) 32 O ( 0.000000, 0.000000, -0.000009) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000009) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, -0.000011) 38 O ( 0.000000, 0.000000, -0.000014) 39 O ( 0.000000, 0.000000, -0.000004) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, -0.000021) 42 O ( 0.000000, 0.000000, -0.000017) 43 O ( 0.000000, 0.000000, -0.000018) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000016) 46 O ( 0.000000, 0.000000, 0.000012) 47 Ru ( 0.000000, 0.000000, -0.000154) 48 Ru ( 0.000000, 0.000000, 0.000030) 49 Ru ( 0.000000, 0.000000, -0.000023) 50 Ru ( 0.000000, 0.000000, 0.000075) 51 Ru ( 0.000000, 0.000000, -0.000052) 52 Ru ( 0.000000, 0.000000, -0.000015) 53 Ru ( 0.000000, 0.000000, -0.000130) 54 Ru ( 0.000000, 0.000000, 0.000556) 55 Ru ( 0.000000, 0.000000, -0.000104) 56 Ru ( 0.000000, 0.000000, 0.000047) 57 Ru ( 0.000000, 0.000000, -0.000028) 58 Ru ( 0.000000, 0.000000, 0.000073) 59 Ru ( 0.000000, 0.000000, -0.000408) 60 Ru ( 0.000000, 0.000000, 0.000081) 61 Ru ( 0.000000, 0.000000, -0.000127) 62 Ru ( 0.000000, 0.000000, -0.000108) 63 Ru ( 0.000000, 0.000000, 0.000012) 64 Ru ( 0.000000, 0.000000, -0.000015) 65 Ru ( 0.000000, 0.000000, 0.000008) 66 Ru ( 0.000000, 0.000000, -0.000325) 67 Ru ( 0.000000, 0.000000, -0.000073) 68 Ru ( 0.000000, 0.000000, 0.000165) 69 O ( 0.000000, 0.000000, 0.000073) 70 O ( 0.000000, 0.000000, -0.000010) 71 O ( 0.000000, 0.000000, -0.000037) 72 O ( 0.000000, 0.000000, 0.000004) 73 Ni ( 0.000000, 0.000000, -0.000423) 74 Ni ( 0.000000, 0.000000, 0.001643) 75 O ( 0.000000, 0.000000, 0.000001) 76 H ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +436.761503 Potential: -590.780213 External: +0.000000 XC: -405.344937 Entropy (-ST): -0.445472 Local: +25.159203 -------------------------- Free energy: -534.649916 Extrapolated: -534.427180 Dipole-layer corrected work functions: 5.706887, 6.165221 eV Spin contamination: 0.002764 electrons Fermi level: -5.93605 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.04037 0.29652 -6.04029 0.29647 0 347 -5.98757 0.24565 -5.98756 0.24565 0 348 -5.96975 0.22080 -5.96976 0.22081 0 349 -5.92070 0.14128 -5.92057 0.14107 1 346 -6.00311 0.26422 -6.00308 0.26420 1 347 -5.98485 0.24210 -5.98483 0.24207 1 348 -5.92490 0.14815 -5.92496 0.14825 1 349 -5.88296 0.08565 -5.88295 0.08563 No gap Forces in eV/Ang: 0 O -0.00563 0.04403 -0.34357 1 O 0.00295 -0.02359 0.47199 2 O -0.46268 -0.01523 -0.69420 3 O 0.45822 -0.01177 -0.69115 4 O 0.02766 0.08718 -0.00219 5 O 0.00655 0.04331 0.53989 6 O 0.02941 0.01020 -0.07341 7 O -0.03101 0.00637 -0.07633 8 O -0.00271 -0.35627 -0.12417 9 O -0.01573 0.02269 -0.01059 10 O 0.00010 -0.00669 -0.00584 11 O -0.02412 0.02448 0.03748 12 O -0.08006 0.00007 0.18629 13 O 0.43198 -0.39134 0.21384 14 O 0.00114 0.00018 -0.38160 15 O 0.01875 0.01819 0.47669 16 O -0.46249 0.00609 -0.69182 17 O 0.46617 0.00388 -0.69453 18 O 0.00094 0.00004 0.07692 19 O 0.00038 -0.09609 0.34546 20 O -0.01432 -0.02242 -0.03901 21 O 0.01675 -0.01913 -0.04859 22 O -0.04448 -0.15598 0.45420 23 O 0.08015 0.03023 -0.51433 24 O 0.00427 0.00006 -0.02169 25 O -0.01375 -0.02274 0.02508 26 O -0.34940 1.55170 1.90328 27 O 0.17168 0.46175 0.19866 28 O -0.05101 0.22189 0.47900 29 O -0.00505 -0.03314 -0.34011 30 O -0.00428 0.01167 0.48094 31 O -0.46232 0.00932 -0.69464 32 O 0.46217 0.00560 -0.68991 33 O 0.03660 -0.05077 -0.04908 34 O 0.00295 0.11091 0.53578 35 O -0.00270 0.00648 -0.05120 36 O -0.00009 0.00938 -0.03403 37 O -0.01326 -0.00914 -0.00244 38 O 0.01967 -0.03366 0.12851 39 O 0.04120 0.00741 0.04625 40 O -0.05795 -0.02124 0.01575 41 O -0.00311 0.03205 0.04006 42 O 0.09446 0.06670 0.07004 43 O -0.04357 0.05077 0.02521 44 O 0.00073 -0.00265 1.34583 45 O 0.02982 -0.00090 1.33088 46 O 0.00254 -0.00050 1.34003 47 Ru 0.00166 0.01282 1.69632 48 Ru -0.03233 0.03534 -2.33982 49 Ru 0.01810 0.01536 0.35534 50 Ru 0.00218 0.02907 -0.34037 51 Ru -0.00311 0.05525 0.01338 52 Ru -0.10496 -0.13484 0.13345 53 Ru 0.13152 0.03229 -0.24106 54 Ru -0.04985 -2.60726 -2.74314 55 Ru -0.00364 -0.00021 1.74727 56 Ru -0.02896 -0.00200 -2.30931 57 Ru -0.02760 -0.03621 0.36907 58 Ru 0.00174 0.02252 -0.35176 59 Ru -0.00156 0.00061 -0.06862 60 Ru -0.13847 0.20300 0.11388 61 Ru 0.98389 -0.21956 -5.64349 62 Ru 0.00367 -0.01536 1.70906 63 Ru 0.00421 -0.02989 -2.31128 64 Ru 0.01871 0.01229 0.37198 65 Ru 0.00704 -0.07312 -0.33080 66 Ru -0.01800 -0.20778 -0.06097 67 Ru -0.08185 -0.05196 0.01880 68 Ru -0.00345 -0.05459 -0.38588 69 O 0.04426 0.09062 0.13922 70 O 10.95500 0.29303 -8.11016 71 O 0.01358 -0.04424 0.21029 72 O -0.33513 -0.02581 0.39732 73 Ni 0.07062 0.17334 0.00258 74 Ni 0.08516 0.75881 -0.37224 75 O -12.14023 -0.16974 12.70707 76 H 0.09066 0.26167 0.22965 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198507 0.003717 20.164519 ( 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 -0.002314 0.019993 23.357456 ( 0.0000, 0.0000, 0.0000) 9 O 3.196415 0.006544 22.721665 ( 0.0000, 0.0000, 0.0000) 10 O 1.243106 1.550602 21.415983 ( 0.0000, 0.0000, 0.0000) 11 O 5.150171 1.551585 21.416507 ( 0.0000, 0.0000, 0.0000) 12 O -0.007515 0.067031 25.804570 ( 0.0000, 0.0000, 0.0000) 13 O 4.416747 1.546704 24.668952 ( 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 3.197192 3.102227 20.167412 ( 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 -0.003121 3.072315 23.363349 ( 0.0000, 0.0000, 0.0000) 23 O 3.195949 3.099667 22.708079 ( 0.0000, 0.0000, 0.0000) 24 O 1.246445 4.650596 21.408997 ( 0.0000, 0.0000, 0.0000) 25 O 5.146213 4.649419 21.408544 ( 0.0000, 0.0000, 0.0000) 26 O -0.015333 3.057241 25.822870 ( 0.0000, 0.0000, 0.0000) 27 O 4.414847 4.701548 24.573627 ( 0.0000, 0.0000, 0.0000) 28 O 1.972802 4.696913 24.575105 ( 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 3.198200 6.215611 20.178004 ( 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 -0.004202 6.215482 23.307894 ( 0.0000, 0.0000, 0.0000) 38 O 3.196495 6.215998 22.636375 ( 0.0000, 0.0000, 0.0000) 39 O 1.247300 7.781614 21.412275 ( 0.0000, 0.0000, 0.0000) 40 O 5.145552 7.781383 21.410134 ( 0.0000, 0.0000, 0.0000) 41 O -0.004256 6.214930 25.710324 ( 0.0000, 0.0000, 0.0000) 42 O 4.414152 7.734434 24.578604 ( 0.0000, 0.0000, 0.0000) 43 O 1.974594 7.737190 24.575831 ( 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 -0.001119 -0.002678 21.439964 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195371 1.549109 21.457717 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195640 -0.037444 24.848480 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005083 1.514685 24.693613 ( 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 -0.001018 3.107863 21.437616 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194306 4.659789 21.445612 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205177 3.136211 24.761829 ( 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 -0.001676 6.212234 21.449131 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195638 7.775520 21.445335 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193010 6.210994 24.928116 ( 0.0000, 0.0000, 0.0000) 69 O 3.181791 6.202141 26.607977 ( 0.0000, 0.0000, 0.0000) 70 O 3.242759 3.160938 26.540825 ( 0.0000, 0.0000, 0.0000) 71 O 3.199543 -0.046948 26.543954 ( 0.0000, 0.0000, 0.0000) 72 O 1.974399 1.551234 24.675765 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002611 7.735045 24.576441 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.002894 4.707437 24.567486 ( 0.0000, 0.0000, 1.1000) 75 O 2.420761 3.153166 27.311008 ( 0.0000, 0.0000, 0.0000) 76 H 0.697614 3.041006 26.504818 ( 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 01:11:22 -1.53 +inf -538.503660 3 1 +0.0035 iter: 2 01:12:24 -1.82 -1.89 -567.784140 4 1 +0.0020 iter: 3 01:13:26 -2.08 -1.38 -535.849987 4 1 +0.0013 iter: 4 01:14:27 -2.68 -2.46 -535.768010 3 1 +0.0029 iter: 5 01:15:28 -3.09 -2.40 -535.688674 3 1 +0.0010 iter: 6 01:16:30 -3.05 -2.33 -535.394474 3 1 +0.0011 iter: 7 01:17:31 -3.73 -2.74 -535.355363 3 1 +0.0013 iter: 8 01:18:33 -4.13 -2.98 -535.360125 3 1 +0.0010 iter: 9 01:19:35 -4.11 -2.87 -535.390828 3 1 +0.0022 iter: 10 01:20:37 -4.25 -2.68 -535.346811 3 1 +0.0011 iter: 11 01:21:38 -4.32 -2.99 -535.336396 3 1 +0.0013 iter: 12 01:22:40 -4.21 -3.17 -535.333072 3 1 +0.0008 iter: 13 01:23:42 -3.99 -3.24 -535.331156 3 1 +0.0008 iter: 14 01:24:43 -4.45 -3.20 -535.349698 3 1 +0.0003 iter: 15 01:25:45 -4.32 -2.91 -535.328964 3 1 +0.0006 iter: 16 01:26:46 -4.52 -3.33 -535.327346 2 1 +0.0005 iter: 17 01:27:47 -4.63 -3.55 -535.326735 2 1 +0.0007 iter: 18 01:28:49 -4.65 -3.70 -535.328178 2 1 +0.0003 iter: 19 01:29:50 -5.36 -3.47 -535.327036 3 1 +0.0014 iter: 20 01:30:52 -5.32 -3.49 -535.326608 2 1 +0.0012 iter: 21 01:31:54 -5.23 -3.80 -535.326610 2 1 +0.0016 iter: 22 01:32:55 -5.49 -3.87 -535.326572 2 1 +0.0018 iter: 23 01:33:57 -5.89 -3.94 -535.326440 2 1 +0.0021 iter: 24 01:34:58 -6.17 -3.79 -535.326536 2 1 +0.0017 iter: 25 01:36:00 -6.10 -4.02 -535.326378 2 1 +0.0013 Converged after 25 iterations. Dipole moment: (-57.188834, -50.154910, -0.203187) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001281) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000013) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000010) 3 O ( 0.000000, 0.000000, -0.000010) 4 O ( 0.000000, 0.000000, 0.000006) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, -0.000003) 8 O ( 0.000000, 0.000000, 0.000019) 9 O ( 0.000000, 0.000000, -0.000018) 10 O ( 0.000000, 0.000000, -0.000010) 11 O ( 0.000000, 0.000000, -0.000004) 12 O ( 0.000000, 0.000000, 0.000176) 13 O ( 0.000000, 0.000000, 0.000008) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000008) 17 O ( 0.000000, 0.000000, -0.000008) 18 O ( 0.000000, 0.000000, -0.000004) 19 O ( 0.000000, 0.000000, 0.000012) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000002) 22 O ( 0.000000, 0.000000, -0.000051) 23 O ( 0.000000, 0.000000, -0.000006) 24 O ( 0.000000, 0.000000, -0.000015) 25 O ( 0.000000, 0.000000, -0.000011) 26 O ( 0.000000, 0.000000, 0.000089) 27 O ( 0.000000, 0.000000, 0.000025) 28 O ( 0.000000, 0.000000, 0.000024) 29 O ( 0.000000, 0.000000, -0.000008) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, -0.000010) 32 O ( 0.000000, 0.000000, -0.000010) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000009) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, -0.000007) 38 O ( 0.000000, 0.000000, -0.000019) 39 O ( 0.000000, 0.000000, -0.000006) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, -0.000022) 42 O ( 0.000000, 0.000000, -0.000017) 43 O ( 0.000000, 0.000000, -0.000019) 44 O ( 0.000000, 0.000000, 0.000006) 45 O ( 0.000000, 0.000000, 0.000024) 46 O ( 0.000000, 0.000000, 0.000016) 47 Ru ( 0.000000, 0.000000, -0.000174) 48 Ru ( 0.000000, 0.000000, 0.000075) 49 Ru ( 0.000000, 0.000000, -0.000026) 50 Ru ( 0.000000, 0.000000, 0.000079) 51 Ru ( 0.000000, 0.000000, -0.000057) 52 Ru ( 0.000000, 0.000000, -0.000069) 53 Ru ( 0.000000, 0.000000, -0.000136) 54 Ru ( 0.000000, 0.000000, 0.000418) 55 Ru ( 0.000000, 0.000000, -0.000126) 56 Ru ( 0.000000, 0.000000, 0.000063) 57 Ru ( 0.000000, 0.000000, -0.000024) 58 Ru ( 0.000000, 0.000000, 0.000070) 59 Ru ( 0.000000, 0.000000, -0.000400) 60 Ru ( 0.000000, 0.000000, 0.000031) 61 Ru ( 0.000000, 0.000000, -0.000133) 62 Ru ( 0.000000, 0.000000, -0.000104) 63 Ru ( 0.000000, 0.000000, 0.000027) 64 Ru ( 0.000000, 0.000000, -0.000005) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000468) 67 Ru ( 0.000000, 0.000000, -0.000069) 68 Ru ( 0.000000, 0.000000, 0.000209) 69 O ( 0.000000, 0.000000, 0.000094) 70 O ( 0.000000, 0.000000, 0.000003) 71 O ( 0.000000, 0.000000, -0.000040) 72 O ( 0.000000, 0.000000, 0.000001) 73 Ni ( 0.000000, 0.000000, -0.000326) 74 Ni ( 0.000000, 0.000000, 0.002237) 75 O ( 0.000000, 0.000000, 0.000016) 76 H ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +427.473732 Potential: -583.920685 External: +0.000000 XC: -403.735297 Entropy (-ST): -0.438035 Local: +25.074890 -------------------------- Free energy: -535.545396 Extrapolated: -535.326378 Dipole-layer corrected work functions: 5.706510, 6.322961 eV Spin contamination: 0.003024 electrons Fermi level: -6.01474 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.12221 0.29854 -6.12212 0.29849 0 347 -6.06578 0.24504 -6.06575 0.24502 0 348 -6.04577 0.21679 -6.04574 0.21675 0 349 -5.99980 0.14196 -5.99962 0.14166 1 346 -6.08557 0.26827 -6.08552 0.26822 1 347 -6.06529 0.24441 -6.06525 0.24436 1 348 -6.00368 0.14831 -6.00374 0.14841 1 349 -5.96049 0.08420 -5.96047 0.08417 No gap Forces in eV/Ang: 0 O -0.00527 0.04450 -0.34314 1 O 0.00183 -0.01949 0.47447 2 O -0.46474 -0.01697 -0.68988 3 O 0.46070 -0.01351 -0.68702 4 O 0.02140 0.06432 -0.00402 5 O 0.00793 0.04230 0.52997 6 O 0.02680 0.01068 -0.07730 7 O -0.02954 0.00644 -0.07996 8 O 0.00691 -0.38940 -0.13034 9 O -0.01735 0.01142 0.00273 10 O -0.01212 0.00048 0.00646 11 O -0.01691 0.02498 0.04413 12 O -0.05490 -0.04473 0.02760 13 O 0.34524 -0.33454 0.08145 14 O 0.00066 0.00052 -0.38256 15 O 0.01816 0.01822 0.47032 16 O -0.46491 0.00784 -0.68755 17 O 0.46897 0.00560 -0.69014 18 O -0.00469 0.00207 0.07709 19 O 0.00061 -0.09250 0.32753 20 O -0.01810 -0.02426 -0.04295 21 O 0.01941 -0.02063 -0.05101 22 O -0.04261 -0.10720 0.34525 23 O 0.06297 0.01646 -0.37769 24 O -0.00872 -0.00832 -0.00781 25 O -0.01002 -0.02619 0.03319 26 O -0.11777 1.09201 1.55447 27 O 0.13456 0.35369 0.14819 28 O -0.00618 0.15179 0.37014 29 O -0.00502 -0.03235 -0.33997 30 O -0.00462 0.00779 0.48376 31 O -0.46254 0.00944 -0.69091 32 O 0.46279 0.00582 -0.68593 33 O 0.02906 -0.03752 -0.04519 34 O 0.00341 0.11659 0.53355 35 O -0.00431 0.00747 -0.05153 36 O 0.00148 0.01085 -0.03406 37 O -0.00486 -0.00383 0.00261 38 O 0.01150 -0.01161 0.12875 39 O 0.03356 -0.00410 0.03945 40 O -0.05379 -0.02544 0.01628 41 O 0.00418 0.08014 0.00845 42 O 0.07562 0.06465 0.05247 43 O -0.04192 0.05041 0.02614 44 O -0.00067 -0.00245 1.34656 45 O 0.02984 -0.00076 1.33460 46 O 0.00189 -0.00014 1.34228 47 Ru 0.00129 0.01377 1.69874 48 Ru -0.03125 0.03481 -2.33989 49 Ru 0.02065 0.01374 0.34672 50 Ru 0.00307 0.03461 -0.34591 51 Ru -0.01651 0.00811 -0.06845 52 Ru -0.07382 -0.14583 0.02697 53 Ru 0.10610 0.02225 -0.10306 54 Ru 0.00190 -1.67163 -1.81722 55 Ru -0.00361 0.00010 1.75283 56 Ru -0.02936 -0.00203 -2.30870 57 Ru -0.02568 -0.03392 0.37749 58 Ru 0.00376 0.01286 -0.35342 59 Ru -0.01272 -0.00953 -0.05470 60 Ru -0.09871 0.19001 0.01489 61 Ru 0.60280 -0.17858 -3.54527 62 Ru 0.00313 -0.01716 1.71156 63 Ru 0.00593 -0.03064 -2.31650 64 Ru 0.02149 0.01411 0.35608 65 Ru 0.00728 -0.07329 -0.33377 66 Ru -0.02599 -0.14820 -0.07250 67 Ru -0.06262 -0.03460 0.02017 68 Ru 0.01771 -0.03017 -0.25498 69 O 0.04629 0.08447 0.04730 70 O 7.69292 0.23922 -5.68809 71 O 0.01502 -0.04426 0.13125 72 O -0.24145 -0.03250 0.24082 73 Ni 0.05664 0.11126 0.02766 74 Ni 0.09191 0.56219 -0.25077 75 O -8.53378 -0.16721 8.61214 76 H -0.06714 0.24815 0.04849 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198878 0.004796 20.164756 ( 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 -0.002074 0.010371 23.354154 ( 0.0000, 0.0000, 0.0000) 9 O 3.196054 0.006852 22.721970 ( 0.0000, 0.0000, 0.0000) 10 O 1.242623 1.550726 21.416467 ( 0.0000, 0.0000, 0.0000) 11 O 5.149941 1.552159 21.417758 ( 0.0000, 0.0000, 0.0000) 12 O -0.008473 0.064033 25.803621 ( 0.0000, 0.0000, 0.0000) 13 O 4.424318 1.539730 24.668885 ( 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 3.197047 3.102294 20.168967 ( 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 -0.004036 3.070147 23.369698 ( 0.0000, 0.0000, 0.0000) 23 O 3.197687 3.099872 22.700683 ( 0.0000, 0.0000, 0.0000) 24 O 1.246008 4.650330 21.409057 ( 0.0000, 0.0000, 0.0000) 25 O 5.146115 4.648791 21.409421 ( 0.0000, 0.0000, 0.0000) 26 O -0.021154 3.067606 25.839779 ( 0.0000, 0.0000, 0.0000) 27 O 4.417897 4.708769 24.575784 ( 0.0000, 0.0000, 0.0000) 28 O 1.973560 4.700057 24.580976 ( 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 3.198725 6.214942 20.177380 ( 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 -0.004254 6.215860 23.307852 ( 0.0000, 0.0000, 0.0000) 38 O 3.196666 6.215765 22.639184 ( 0.0000, 0.0000, 0.0000) 39 O 1.247877 7.781401 21.413173 ( 0.0000, 0.0000, 0.0000) 40 O 5.144484 7.780806 21.410604 ( 0.0000, 0.0000, 0.0000) 41 O -0.004146 6.217771 25.709758 ( 0.0000, 0.0000, 0.0000) 42 O 4.415634 7.735974 24.579719 ( 0.0000, 0.0000, 0.0000) 43 O 1.973701 7.738456 24.576631 ( 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 -0.001633 -0.002691 21.437218 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194069 1.545336 21.456488 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197211 -0.036622 24.849316 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004634 1.497213 24.668333 ( 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 -0.001401 3.107634 21.436698 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192557 4.664302 21.444300 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209252 3.133444 24.722133 ( 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 6.209342 21.447138 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194587 7.774958 21.445413 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193262 6.209739 24.925858 ( 0.0000, 0.0000, 0.0000) 69 O 3.182792 6.204487 26.605734 ( 0.0000, 0.0000, 0.0000) 70 O 3.260844 3.165232 26.551775 ( 0.0000, 0.0000, 0.0000) 71 O 3.199917 -0.048434 26.543887 ( 0.0000, 0.0000, 0.0000) 72 O 1.970563 1.549718 24.678077 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001571 7.736315 24.577850 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.000764 4.716172 24.563648 ( 0.0000, 0.0000, 1.1000) 75 O 2.387094 3.149377 27.331153 ( 0.0000, 0.0000, 0.0000) 76 H 0.699882 3.045991 26.508602 ( 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 01:38:17 -1.47 +inf -538.077549 4 1 +0.0023 iter: 2 01:39:18 -2.11 -2.11 -542.164717 4 1 -0.0000 iter: 3 01:40:20 -2.46 -1.72 -536.929581 2 1 +0.0037 iter: 4 01:41:22 -2.86 -2.21 -536.560017 3 1 +0.0008 iter: 5 01:42:24 -3.00 -2.26 -536.406265 4 1 +0.0040 iter: 6 01:43:25 -3.20 -2.34 -536.040586 3 1 +0.0019 iter: 7 01:44:27 -3.71 -2.89 -536.041762 3 1 +0.0017 iter: 8 01:45:28 -4.02 -2.86 -536.073641 3 1 +0.0028 iter: 9 01:46:29 -4.11 -2.68 -536.019959 3 1 +0.0021 iter: 10 01:47:31 -4.07 -3.05 -536.015070 3 1 +0.0024 iter: 11 01:48:33 -4.14 -3.03 -536.009423 2 1 +0.0015 iter: 12 01:49:34 -4.47 -3.17 -536.008875 3 1 +0.0006 iter: 13 01:50:35 -4.13 -3.10 -536.005674 3 1 +0.0010 iter: 14 01:51:37 -3.93 -3.18 -536.001878 3 1 +0.0011 iter: 15 01:52:38 -4.08 -3.37 -536.001630 3 1 +0.0013 iter: 16 01:53:39 -4.43 -3.40 -536.003783 3 1 +0.0009 iter: 17 01:54:41 -4.95 -3.20 -536.000710 3 1 +0.0019 iter: 18 01:55:42 -4.97 -3.50 -536.000475 2 1 +0.0016 iter: 19 01:56:43 -4.69 -3.49 -535.999874 2 1 +0.0030 iter: 20 01:57:45 -4.89 -3.68 -535.999954 2 1 +0.0035 iter: 21 01:58:46 -5.05 -3.54 -536.000890 3 1 +0.0021 iter: 22 01:59:48 -5.06 -3.50 -535.999765 2 1 +0.0016 iter: 23 02:00:49 -5.16 -3.73 -535.999793 2 1 +0.0013 iter: 24 02:01:51 -5.29 -3.69 -535.999333 2 1 +0.0012 iter: 25 02:02:52 -5.99 -3.87 -535.999387 2 1 +0.0011 iter: 26 02:03:54 -5.64 -3.89 -535.999253 2 1 +0.0010 iter: 27 02:04:55 -5.43 -3.82 -535.999161 2 1 +0.0011 iter: 28 02:05:57 -5.46 -3.90 -535.999203 2 1 +0.0011 iter: 29 02:06:58 -5.84 -3.74 -535.999324 2 1 +0.0010 iter: 30 02:08:00 -5.87 -3.95 -535.999021 2 1 +0.0010 iter: 31 02:09:01 -5.70 -4.06 -535.998965 2 1 +0.0009 iter: 32 02:10:02 -5.79 -4.13 -535.998897 2 1 +0.0012 iter: 33 02:11:04 -5.96 -4.07 -535.999296 2 1 +0.0012 iter: 34 02:12:05 -6.15 -3.87 -535.998872 2 1 +0.0012 iter: 35 02:13:06 -6.08 -4.15 -535.998886 2 1 +0.0011 Converged after 35 iterations. Dipole moment: (-56.790633, -49.299243, -0.263371) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001179) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000028) 1 O ( 0.000000, 0.000000, -0.000006) 2 O ( 0.000000, 0.000000, -0.000020) 3 O ( 0.000000, 0.000000, -0.000019) 4 O ( 0.000000, 0.000000, 0.000011) 5 O ( 0.000000, 0.000000, -0.000004) 6 O ( 0.000000, 0.000000, -0.000003) 7 O ( 0.000000, 0.000000, -0.000004) 8 O ( 0.000000, 0.000000, 0.000050) 9 O ( 0.000000, 0.000000, -0.000035) 10 O ( 0.000000, 0.000000, -0.000023) 11 O ( 0.000000, 0.000000, -0.000012) 12 O ( 0.000000, 0.000000, 0.000488) 13 O ( 0.000000, 0.000000, 0.000013) 14 O ( 0.000000, 0.000000, -0.000007) 15 O ( 0.000000, 0.000000, -0.000004) 16 O ( 0.000000, 0.000000, -0.000015) 17 O ( 0.000000, 0.000000, -0.000016) 18 O ( 0.000000, 0.000000, -0.000006) 19 O ( 0.000000, 0.000000, 0.000028) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, -0.000102) 23 O ( 0.000000, 0.000000, -0.000034) 24 O ( 0.000000, 0.000000, -0.000025) 25 O ( 0.000000, 0.000000, -0.000019) 26 O ( 0.000000, 0.000000, 0.000155) 27 O ( 0.000000, 0.000000, 0.000015) 28 O ( 0.000000, 0.000000, 0.000012) 29 O ( 0.000000, 0.000000, -0.000017) 30 O ( 0.000000, 0.000000, -0.000004) 31 O ( 0.000000, 0.000000, -0.000020) 32 O ( 0.000000, 0.000000, -0.000019) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000012) 35 O ( 0.000000, 0.000000, -0.000004) 36 O ( 0.000000, 0.000000, -0.000004) 37 O ( 0.000000, 0.000000, -0.000108) 38 O ( 0.000000, 0.000000, -0.000039) 39 O ( 0.000000, 0.000000, -0.000012) 40 O ( 0.000000, 0.000000, -0.000006) 41 O ( 0.000000, 0.000000, -0.000135) 42 O ( 0.000000, 0.000000, -0.000040) 43 O ( 0.000000, 0.000000, -0.000043) 44 O ( 0.000000, 0.000000, -0.000011) 45 O ( 0.000000, 0.000000, 0.000034) 46 O ( 0.000000, 0.000000, 0.000029) 47 Ru ( 0.000000, 0.000000, -0.000355) 48 Ru ( 0.000000, 0.000000, 0.000026) 49 Ru ( 0.000000, 0.000000, -0.000057) 50 Ru ( 0.000000, 0.000000, 0.000166) 51 Ru ( 0.000000, 0.000000, -0.000167) 52 Ru ( 0.000000, 0.000000, -0.000110) 53 Ru ( 0.000000, 0.000000, -0.000256) 54 Ru ( 0.000000, 0.000000, 0.001405) 55 Ru ( 0.000000, 0.000000, -0.000225) 56 Ru ( 0.000000, 0.000000, 0.000138) 57 Ru ( 0.000000, 0.000000, -0.000043) 58 Ru ( 0.000000, 0.000000, 0.000114) 59 Ru ( 0.000000, 0.000000, -0.000726) 60 Ru ( 0.000000, 0.000000, 0.000030) 61 Ru ( 0.000000, 0.000000, -0.000420) 62 Ru ( 0.000000, 0.000000, -0.000211) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, -0.000006) 65 Ru ( 0.000000, 0.000000, 0.000020) 66 Ru ( 0.000000, 0.000000, -0.000748) 67 Ru ( 0.000000, 0.000000, -0.000138) 68 Ru ( 0.000000, 0.000000, 0.000358) 69 O ( 0.000000, 0.000000, 0.000183) 70 O ( 0.000000, 0.000000, 0.000021) 71 O ( 0.000000, 0.000000, -0.000085) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000922) 74 Ni ( 0.000000, 0.000000, 0.003105) 75 O ( 0.000000, 0.000000, 0.000058) 76 H ( 0.000000, 0.000000, 0.000004) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +417.564542 Potential: -576.520584 External: +0.000000 XC: -402.096891 Entropy (-ST): -0.430385 Local: +25.269239 -------------------------- Free energy: -536.214078 Extrapolated: -535.998886 Dipole-layer corrected work functions: 5.707534, 6.506579 eV Spin contamination: 0.006277 electrons Fermi level: -6.10706 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.21758 0.30040 -6.21743 0.30031 0 347 -6.15921 0.24649 -6.15922 0.24649 0 348 -6.13590 0.21345 -6.13591 0.21347 0 349 -6.08979 0.13817 -6.08959 0.13785 1 346 -6.18209 0.27256 -6.18202 0.27249 1 347 -6.15951 0.24686 -6.15949 0.24684 1 348 -6.09732 0.15049 -6.09745 0.15070 1 349 -6.05197 0.08313 -6.05195 0.08311 No gap Forces in eV/Ang: 0 O -0.00519 0.04548 -0.34884 1 O -0.00000 -0.01360 0.47950 2 O -0.46046 -0.01916 -0.69476 3 O 0.45706 -0.01522 -0.69197 4 O 0.00917 0.04568 -0.00482 5 O 0.00692 0.04424 0.52262 6 O 0.02508 0.01113 -0.07360 7 O -0.02916 0.00643 -0.07643 8 O 0.01683 -0.41450 -0.14463 9 O -0.01978 -0.00594 -0.01230 10 O -0.02540 -0.00542 -0.00023 11 O -0.00627 0.01077 0.02525 12 O -0.02883 -0.06288 -0.11740 13 O 0.29440 -0.27753 -0.02210 14 O -0.00070 0.00106 -0.39048 15 O 0.01683 0.01845 0.46141 16 O -0.46101 0.01006 -0.69293 17 O 0.46549 0.00726 -0.69497 18 O -0.01037 0.00107 0.04923 19 O -0.00004 -0.08691 0.31931 20 O -0.01989 -0.02560 -0.04086 21 O 0.02017 -0.02195 -0.04732 22 O -0.03672 -0.07009 0.19861 23 O 0.02356 0.01258 -0.32556 24 O -0.01875 -0.00695 -0.01028 25 O -0.00963 -0.01640 0.02130 26 O -0.31783 0.71317 0.88591 27 O 0.11131 0.24125 0.14572 28 O 0.00708 0.09926 0.26254 29 O -0.00447 -0.03294 -0.34564 30 O -0.00559 0.00217 0.48965 31 O -0.45620 0.00951 -0.69573 32 O 0.45671 0.00605 -0.69111 33 O 0.01814 -0.02888 -0.03786 34 O 0.00215 0.11662 0.54279 35 O 0.00094 0.00828 -0.04955 36 O -0.00363 0.01196 -0.03394 37 O 0.00889 -0.01959 0.05686 38 O 0.00125 0.00124 0.10093 39 O 0.03237 -0.01299 0.00579 40 O -0.05883 -0.02865 -0.00824 41 O 0.01541 0.06752 0.01190 42 O 0.07669 0.06859 0.05583 43 O -0.06078 0.05151 0.04768 44 O -0.00126 -0.00125 1.36921 45 O 0.02752 -0.00076 1.35876 46 O 0.00144 -0.00064 1.36344 47 Ru 0.00096 0.01467 1.67986 48 Ru -0.02894 0.03362 -2.32806 49 Ru 0.02352 0.01827 0.33759 50 Ru 0.00435 0.04180 -0.34318 51 Ru -0.01977 -0.02111 -0.13801 52 Ru -0.03247 -0.14657 -0.05157 53 Ru 0.08943 -0.01772 0.02120 54 Ru -0.00634 -0.92876 -0.92124 55 Ru -0.00355 0.00055 1.73648 56 Ru -0.02846 -0.00214 -2.29621 57 Ru -0.02307 -0.03287 0.39975 58 Ru 0.00545 0.00242 -0.34830 59 Ru -0.02734 -0.02904 -0.03890 60 Ru -0.04796 0.15405 -0.04595 61 Ru 0.51304 -0.02716 -2.04518 62 Ru 0.00278 -0.01876 1.69185 63 Ru 0.00665 -0.03066 -2.31202 64 Ru 0.02519 0.01075 0.33979 65 Ru 0.00732 -0.07455 -0.33896 66 Ru -0.03197 -0.10081 -0.08933 67 Ru -0.04470 -0.00157 0.03566 68 Ru 0.04598 0.00144 -0.13045 69 O 0.05213 0.10193 0.00565 70 O 4.68291 0.18129 -3.43774 71 O 0.01976 -0.06015 0.09404 72 O -0.17892 -0.05688 0.08377 73 Ni 0.03937 0.04664 0.06862 74 Ni 0.06828 0.38433 -0.05427 75 O -5.31857 -0.14691 5.25579 76 H 0.05636 0.21849 0.13363 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199150 0.005971 20.164925 ( 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 -0.001569 -0.002678 23.349581 ( 0.0000, 0.0000, 0.0000) 9 O 3.195507 0.006862 22.721948 ( 0.0000, 0.0000, 0.0000) 10 O 1.241772 1.550717 21.416831 ( 0.0000, 0.0000, 0.0000) 11 O 5.149808 1.552608 21.418908 ( 0.0000, 0.0000, 0.0000) 12 O -0.009290 0.060425 25.799798 ( 0.0000, 0.0000, 0.0000) 13 O 4.433389 1.531458 24.667285 ( 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 3.196745 3.102352 20.170501 ( 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 -0.005146 3.067975 23.375522 ( 0.0000, 0.0000, 0.0000) 23 O 3.199017 3.100125 22.691511 ( 0.0000, 0.0000, 0.0000) 24 O 1.245302 4.650038 21.408987 ( 0.0000, 0.0000, 0.0000) 25 O 5.145940 4.648183 21.410276 ( 0.0000, 0.0000, 0.0000) 26 O -0.032063 3.078775 25.854840 ( 0.0000, 0.0000, 0.0000) 27 O 4.421456 4.716229 24.579081 ( 0.0000, 0.0000, 0.0000) 28 O 1.974502 4.703204 24.587426 ( 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 3.199238 6.214172 20.176553 ( 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 -0.004045 6.215833 23.309031 ( 0.0000, 0.0000, 0.0000) 38 O 3.196703 6.215725 22.642355 ( 0.0000, 0.0000, 0.0000) 39 O 1.248694 7.780971 21.413627 ( 0.0000, 0.0000, 0.0000) 40 O 5.142888 7.779967 21.410651 ( 0.0000, 0.0000, 0.0000) 41 O -0.003760 6.220874 25.709371 ( 0.0000, 0.0000, 0.0000) 42 O 4.417727 7.738083 24.581309 ( 0.0000, 0.0000, 0.0000) 43 O 1.972071 7.740119 24.578088 ( 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 -0.002332 -0.003270 21.432503 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193095 1.540492 21.453849 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199263 -0.036522 24.851933 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004378 1.482194 24.648052 ( 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 -0.002194 3.106906 21.435692 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191147 4.669432 21.441863 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216457 3.132571 24.685906 ( 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 -0.003293 6.206344 21.444249 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193435 7.774846 21.445999 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194275 6.208974 24.924227 ( 0.0000, 0.0000, 0.0000) 69 O 3.184273 6.207839 26.603109 ( 0.0000, 0.0000, 0.0000) 70 O 3.277872 3.170126 26.563574 ( 0.0000, 0.0000, 0.0000) 71 O 3.200508 -0.050582 26.544155 ( 0.0000, 0.0000, 0.0000) 72 O 1.966181 1.547475 24.678952 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.000466 7.737084 24.580318 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.001537 4.725482 24.562121 ( 0.0000, 0.0000, 1.1000) 75 O 2.352451 3.144775 27.350614 ( 0.0000, 0.0000, 0.0000) 76 H 0.704148 3.052236 26.514471 ( 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 02:15:24 -1.49 +inf -544.120638 4 1 +0.0015 iter: 2 02:16:26 -1.36 -1.66 -636.681890 35 1 +0.0003 iter: 3 02:17:27 -1.64 -1.21 -537.976988 36 1 +0.0004 iter: 4 02:18:29 -2.20 -2.03 -537.050443 4 1 +0.0013 iter: 5 02:19:30 -2.63 -2.34 -536.932950 3 1 +0.0036 iter: 6 02:20:32 -2.80 -2.33 -537.934615 4 1 +0.0009 iter: 7 02:21:34 -3.02 -2.01 -536.472931 3 1 +0.0006 iter: 8 02:22:35 -3.22 -2.61 -536.471350 3 1 +0.0014 iter: 9 02:23:37 -3.98 -2.59 -536.409824 3 1 +0.0006 iter: 10 02:24:38 -4.21 -2.78 -536.383521 2 1 +0.0007 iter: 11 02:25:40 -4.10 -2.98 -536.373352 3 1 +0.0008 iter: 12 02:26:41 -4.42 -3.04 -536.370868 3 1 +0.0008 iter: 13 02:27:42 -4.63 -3.09 -536.368896 3 1 +0.0010 iter: 14 02:28:44 -4.34 -3.09 -536.365567 2 1 +0.0010 iter: 15 02:29:45 -4.11 -3.10 -536.359346 3 1 +0.0012 iter: 16 02:30:46 -4.10 -3.30 -536.357843 3 1 +0.0010 iter: 17 02:31:49 -4.18 -3.34 -536.359249 3 1 +0.0013 iter: 18 02:32:50 -4.76 -3.22 -536.356870 3 1 +0.0006 iter: 19 02:33:52 -4.76 -3.42 -536.357193 3 1 +0.0001 iter: 20 02:34:54 -4.60 -3.36 -536.356523 2 1 +0.0001 iter: 21 02:35:55 -4.81 -3.46 -536.356572 2 1 +0.0001 iter: 22 02:36:57 -4.94 -3.46 -536.359314 3 1 -0.0000 iter: 23 02:37:58 -5.37 -3.30 -536.355989 2 1 +0.0000 iter: 24 02:38:59 -5.48 -3.72 -536.356003 2 1 -0.0000 iter: 25 02:40:01 -5.48 -3.76 -536.355959 2 1 -0.0000 iter: 26 02:41:03 -5.75 -3.86 -536.356182 2 1 +0.0000 iter: 27 02:42:04 -5.94 -3.77 -536.356033 2 1 +0.0001 iter: 28 02:43:06 -5.67 -3.73 -536.355967 3 1 -0.0000 iter: 29 02:44:08 -5.59 -3.90 -536.355979 2 1 +0.0001 iter: 30 02:45:09 -5.46 -3.92 -536.356316 3 1 -0.0001 iter: 31 02:46:11 -5.82 -3.86 -536.355992 2 1 +0.0001 iter: 32 02:47:13 -5.89 -3.97 -536.356006 2 1 -0.0002 iter: 33 02:48:14 -5.67 -4.08 -536.355985 2 1 +0.0001 iter: 34 02:49:15 -5.78 -4.10 -536.356116 2 1 -0.0003 iter: 35 02:50:17 -6.55 -3.98 -536.355939 2 1 +0.0001 iter: 36 02:51:19 -6.40 -4.05 -536.355947 2 1 -0.0004 Converged after 36 iterations. Dipole moment: (-56.079459, -47.939529, -0.309641) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000279) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000022) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000022) 3 O ( 0.000000, 0.000000, -0.000022) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000002) 8 O ( 0.000000, 0.000000, 0.000023) 9 O ( 0.000000, 0.000000, -0.000023) 10 O ( 0.000000, 0.000000, -0.000013) 11 O ( 0.000000, 0.000000, -0.000008) 12 O ( 0.000000, 0.000000, 0.000250) 13 O ( 0.000000, 0.000000, 0.000003) 14 O ( 0.000000, 0.000000, -0.000010) 15 O ( 0.000000, 0.000000, -0.000008) 16 O ( 0.000000, 0.000000, -0.000019) 17 O ( 0.000000, 0.000000, -0.000019) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, 0.000018) 20 O ( 0.000000, 0.000000, -0.000002) 21 O ( 0.000000, 0.000000, -0.000003) 22 O ( 0.000000, 0.000000, -0.000050) 23 O ( 0.000000, 0.000000, -0.000029) 24 O ( 0.000000, 0.000000, -0.000013) 25 O ( 0.000000, 0.000000, -0.000009) 26 O ( 0.000000, 0.000000, 0.000071) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, -0.000013) 30 O ( 0.000000, 0.000000, -0.000006) 31 O ( 0.000000, 0.000000, -0.000021) 32 O ( 0.000000, 0.000000, -0.000021) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, 0.000010) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, -0.000090) 38 O ( 0.000000, 0.000000, -0.000023) 39 O ( 0.000000, 0.000000, -0.000007) 40 O ( 0.000000, 0.000000, -0.000004) 41 O ( 0.000000, 0.000000, -0.000087) 42 O ( 0.000000, 0.000000, -0.000022) 43 O ( 0.000000, 0.000000, -0.000023) 44 O ( 0.000000, 0.000000, -0.000061) 45 O ( 0.000000, 0.000000, 0.000053) 46 O ( 0.000000, 0.000000, 0.000046) 47 Ru ( 0.000000, 0.000000, -0.000305) 48 Ru ( 0.000000, 0.000000, -0.000159) 49 Ru ( 0.000000, 0.000000, -0.000030) 50 Ru ( 0.000000, 0.000000, 0.000097) 51 Ru ( 0.000000, 0.000000, -0.000090) 52 Ru ( 0.000000, 0.000000, -0.000058) 53 Ru ( 0.000000, 0.000000, -0.000102) 54 Ru ( 0.000000, 0.000000, 0.000738) 55 Ru ( 0.000000, 0.000000, -0.000282) 56 Ru ( 0.000000, 0.000000, 0.000532) 57 Ru ( 0.000000, 0.000000, -0.000050) 58 Ru ( 0.000000, 0.000000, 0.000077) 59 Ru ( 0.000000, 0.000000, -0.000378) 60 Ru ( 0.000000, 0.000000, 0.000060) 61 Ru ( 0.000000, 0.000000, -0.000322) 62 Ru ( 0.000000, 0.000000, -0.000249) 63 Ru ( 0.000000, 0.000000, -0.000226) 64 Ru ( 0.000000, 0.000000, -0.000021) 65 Ru ( 0.000000, 0.000000, 0.000038) 66 Ru ( 0.000000, 0.000000, -0.000426) 67 Ru ( 0.000000, 0.000000, -0.000136) 68 Ru ( 0.000000, 0.000000, 0.000156) 69 O ( 0.000000, 0.000000, 0.000085) 70 O ( 0.000000, 0.000000, 0.000036) 71 O ( 0.000000, 0.000000, -0.000027) 72 O ( 0.000000, 0.000000, -0.000004) 73 Ni ( 0.000000, 0.000000, -0.000512) 74 Ni ( 0.000000, 0.000000, 0.001430) 75 O ( 0.000000, 0.000000, 0.000069) 76 H ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +410.447750 Potential: -571.152683 External: +0.000000 XC: -400.716756 Entropy (-ST): -0.424179 Local: +25.277831 -------------------------- Free energy: -536.568037 Extrapolated: -536.355947 Dipole-layer corrected work functions: 5.710332, 6.649755 eV Spin contamination: 0.004373 electrons Fermi level: -6.18004 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.29340 0.30204 -6.29333 0.30200 0 347 -6.23258 0.24698 -6.23263 0.24704 0 348 -6.20819 0.21237 -6.20822 0.21242 0 349 -6.15868 0.13159 -6.15861 0.13148 1 346 -6.25849 0.27588 -6.25846 0.27585 1 347 -6.23375 0.24847 -6.23382 0.24856 1 348 -6.17135 0.15222 -6.17148 0.15244 1 349 -6.12451 0.08258 -6.12452 0.08260 No gap Forces in eV/Ang: 0 O -0.00478 0.04683 -0.35004 1 O -0.00141 -0.00745 0.48916 2 O -0.46028 -0.02088 -0.70517 3 O 0.45757 -0.01683 -0.70259 4 O -0.00066 0.00755 -0.02239 5 O 0.00511 0.04587 0.49897 6 O 0.02460 0.01254 -0.07129 7 O -0.02978 0.00768 -0.07436 8 O 0.02673 -0.36131 -0.13772 9 O -0.01956 -0.02029 -0.00432 10 O -0.03230 -0.01106 -0.00294 11 O -0.00024 -0.00721 0.01196 12 O -0.00603 -0.10010 -0.19134 13 O 0.13029 -0.21415 -0.12981 14 O -0.00152 0.00126 -0.39303 15 O 0.01593 0.01817 0.45644 16 O -0.46121 0.01192 -0.70411 17 O 0.46620 0.00895 -0.70584 18 O -0.01474 0.00198 0.03107 19 O -0.00145 -0.08156 0.30708 20 O -0.02082 -0.02802 -0.03903 21 O 0.02019 -0.02416 -0.04407 22 O -0.01910 -0.03871 0.10770 23 O 0.00089 0.02784 -0.33189 24 O -0.02603 -0.01174 -0.00538 25 O -0.01458 -0.01304 0.01451 26 O -0.19405 0.38336 0.50488 27 O 0.09005 0.15167 0.09125 28 O 0.06913 0.04251 0.15321 29 O -0.00418 -0.03377 -0.34557 30 O -0.00622 -0.00318 0.49836 31 O -0.45435 0.00948 -0.70694 32 O 0.45492 0.00627 -0.70232 33 O 0.00771 -0.00162 -0.04765 34 O 0.00011 0.11447 0.54378 35 O 0.00468 0.00908 -0.04423 36 O -0.00740 0.01302 -0.02929 37 O 0.02228 -0.00419 0.01525 38 O -0.00735 0.01751 0.09993 39 O 0.01517 -0.02802 -0.02657 40 O -0.05177 -0.03432 -0.03119 41 O 0.02147 0.10363 0.03367 42 O 0.05806 0.05275 0.02963 43 O -0.03975 0.04330 0.04334 44 O -0.00211 -0.00011 1.36713 45 O 0.02561 -0.00083 1.35971 46 O 0.00109 -0.00097 1.36199 47 Ru 0.00056 0.01546 1.66035 48 Ru -0.02684 0.03234 -2.33135 49 Ru 0.02529 0.01562 0.32380 50 Ru 0.00631 0.05050 -0.34672 51 Ru -0.01760 -0.06642 -0.14067 52 Ru -0.00483 -0.08804 -0.07801 53 Ru 0.04226 -0.02404 0.02002 54 Ru 0.03270 -0.29681 -0.22554 55 Ru -0.00341 0.00086 1.71863 56 Ru -0.02757 -0.00175 -2.29896 57 Ru -0.02216 -0.03066 0.41229 58 Ru 0.00797 -0.00579 -0.34530 59 Ru -0.02535 -0.03718 0.00908 60 Ru -0.00936 0.07235 -0.07181 61 Ru 0.27135 -0.01188 -0.76983 62 Ru 0.00238 -0.02027 1.67103 63 Ru 0.00769 -0.03111 -2.32414 64 Ru 0.02803 0.01294 0.32237 65 Ru 0.00851 -0.07723 -0.34487 66 Ru -0.02686 -0.02653 -0.04820 67 Ru -0.02886 0.01394 0.05457 68 Ru 0.04005 0.05372 -0.08903 69 O 0.05791 0.10274 0.01251 70 O 2.27777 0.08149 -1.80433 71 O 0.02277 -0.05908 0.11287 72 O -0.02074 -0.02983 -0.03007 73 Ni 0.02453 -0.00711 0.03434 74 Ni 0.04857 0.16263 0.05634 75 O -2.72474 -0.10081 2.64650 76 H -0.03037 0.21850 0.00523 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199271 0.006685 20.164539 ( 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 -0.000599 -0.019155 23.343504 ( 0.0000, 0.0000, 0.0000) 9 O 3.194727 0.006405 22.721962 ( 0.0000, 0.0000, 0.0000) 10 O 1.240450 1.550480 21.417084 ( 0.0000, 0.0000, 0.0000) 11 O 5.149752 1.552694 21.419967 ( 0.0000, 0.0000, 0.0000) 12 O -0.009854 0.055230 25.792677 ( 0.0000, 0.0000, 0.0000) 13 O 4.441564 1.521577 24.662667 ( 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 3.196205 3.102443 20.172130 ( 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 -0.006222 3.065810 23.381330 ( 0.0000, 0.0000, 0.0000) 23 O 3.199981 3.100948 22.678200 ( 0.0000, 0.0000, 0.0000) 24 O 1.244198 4.649544 21.408900 ( 0.0000, 0.0000, 0.0000) 25 O 5.145505 4.647480 21.411178 ( 0.0000, 0.0000, 0.0000) 26 O -0.043325 3.090609 25.871350 ( 0.0000, 0.0000, 0.0000) 27 O 4.425777 4.724165 24.582759 ( 0.0000, 0.0000, 0.0000) 28 O 1.977115 4.706007 24.594221 ( 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 3.199693 6.213784 20.174988 ( 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 -0.003371 6.215935 23.309811 ( 0.0000, 0.0000, 0.0000) 38 O 3.196526 6.216137 22.646688 ( 0.0000, 0.0000, 0.0000) 39 O 1.249455 7.779992 21.413264 ( 0.0000, 0.0000, 0.0000) 40 O 5.140764 7.778636 21.409961 ( 0.0000, 0.0000, 0.0000) 41 O -0.003026 6.225650 25.709762 ( 0.0000, 0.0000, 0.0000) 42 O 4.420263 7.740578 24.582873 ( 0.0000, 0.0000, 0.0000) 43 O 1.970259 7.742167 24.579993 ( 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 -0.003195 -0.005301 21.426154 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192461 1.535543 21.450007 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201166 -0.036832 24.854610 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003196 1.471690 24.634532 ( 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 -0.003253 3.105610 21.435486 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190182 4.674140 21.438299 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223989 3.131744 24.656272 ( 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 -0.004501 6.204116 21.441422 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192155 7.775127 21.447542 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195693 6.209669 24.921984 ( 0.0000, 0.0000, 0.0000) 69 O 3.186539 6.212427 26.600937 ( 0.0000, 0.0000, 0.0000) 70 O 3.292199 3.174562 26.573938 ( 0.0000, 0.0000, 0.0000) 71 O 3.201417 -0.053406 26.546233 ( 0.0000, 0.0000, 0.0000) 72 O 1.963808 1.545343 24.677967 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.000722 7.737044 24.582635 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.004101 4.733662 24.562854 ( 0.0000, 0.0000, 1.1000) 75 O 2.317810 3.139678 27.369953 ( 0.0000, 0.0000, 0.0000) 76 H 0.706598 3.061121 26.518378 ( 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 02:53:36 -1.58 +inf -545.642079 4 1 -0.0004 iter: 2 02:54:38 -1.28 -1.62 -657.583638 37 1 -0.0005 iter: 3 02:55:39 -1.57 -1.16 -538.450481 36 1 -0.0002 iter: 4 02:56:41 -2.09 -1.98 -537.020410 4 1 -0.0002 iter: 5 02:57:42 -2.49 -2.40 -536.946211 3 1 +0.0005 iter: 6 02:58:43 -2.93 -2.36 -537.487473 4 1 +0.0000 iter: 7 02:59:45 -3.04 -2.11 -536.553057 2 1 -0.0001 iter: 8 03:00:46 -3.55 -2.77 -536.524576 3 1 -0.0001 iter: 9 03:01:48 -4.03 -2.95 -536.520040 3 1 -0.0002 iter: 10 03:02:49 -4.09 -2.96 -536.522676 3 1 -0.0002 iter: 11 03:03:50 -4.30 -2.89 -536.507178 3 1 -0.0002 iter: 12 03:04:52 -4.41 -3.12 -536.504165 3 1 -0.0001 iter: 13 03:05:53 -4.43 -3.11 -536.500160 3 1 -0.0001 iter: 14 03:06:55 -4.65 -3.22 -536.499552 3 1 +0.0001 iter: 15 03:07:57 -4.29 -3.17 -536.495903 2 1 -0.0001 iter: 16 03:08:58 -4.08 -3.22 -536.492868 3 1 -0.0002 iter: 17 03:10:00 -4.18 -3.40 -536.492682 3 1 +0.0000 iter: 18 03:11:01 -4.41 -3.43 -536.493363 3 1 -0.0000 iter: 19 03:12:03 -5.06 -3.35 -536.492061 2 1 +0.0002 iter: 20 03:13:05 -5.15 -3.54 -536.492186 2 1 +0.0003 iter: 21 03:14:07 -4.99 -3.53 -536.491917 2 1 +0.0004 iter: 22 03:15:08 -5.34 -3.66 -536.492011 2 1 +0.0005 iter: 23 03:16:10 -5.48 -3.64 -536.492465 2 1 +0.0006 iter: 24 03:17:11 -5.81 -3.63 -536.491904 2 1 +0.0008 iter: 25 03:18:13 -5.80 -3.85 -536.491947 2 1 +0.0007 iter: 26 03:19:15 -5.76 -3.86 -536.491855 2 1 +0.0011 iter: 27 03:20:16 -6.05 -3.97 -536.491938 2 1 +0.0006 iter: 28 03:21:18 -5.93 -3.96 -536.491945 2 1 +0.0011 iter: 29 03:22:19 -5.63 -3.88 -536.491979 2 1 -0.0001 iter: 30 03:23:21 -5.59 -4.00 -536.492036 2 1 +0.0004 iter: 31 03:24:22 -5.77 -3.95 -536.492178 2 1 -0.0008 iter: 32 03:25:24 -6.23 -4.03 -536.492036 2 1 -0.0006 Converged after 32 iterations. Dipole moment: (-55.446162, -45.885119, -0.351645) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000573) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000005) 1 O ( 0.000000, 0.000000, -0.000018) 2 O ( 0.000000, 0.000000, -0.000006) 3 O ( 0.000000, 0.000000, -0.000006) 4 O ( 0.000000, 0.000000, 0.000010) 5 O ( 0.000000, 0.000000, 0.000003) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, -0.000002) 8 O ( 0.000000, 0.000000, 0.000006) 9 O ( 0.000000, 0.000000, -0.000014) 10 O ( 0.000000, 0.000000, -0.000008) 11 O ( 0.000000, 0.000000, -0.000006) 12 O ( 0.000000, 0.000000, 0.000069) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, -0.000005) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000006) 17 O ( 0.000000, 0.000000, -0.000005) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000010) 23 O ( 0.000000, 0.000000, -0.000006) 24 O ( 0.000000, 0.000000, -0.000009) 25 O ( 0.000000, 0.000000, -0.000008) 26 O ( 0.000000, 0.000000, 0.000031) 27 O ( 0.000000, 0.000000, 0.000004) 28 O ( 0.000000, 0.000000, 0.000006) 29 O ( 0.000000, 0.000000, -0.000004) 30 O ( 0.000000, 0.000000, -0.000005) 31 O ( 0.000000, 0.000000, -0.000005) 32 O ( 0.000000, 0.000000, -0.000005) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000005) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, -0.000047) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000004) 40 O ( 0.000000, 0.000000, -0.000003) 41 O ( 0.000000, 0.000000, -0.000041) 42 O ( 0.000000, 0.000000, -0.000009) 43 O ( 0.000000, 0.000000, -0.000010) 44 O ( 0.000000, 0.000000, 0.000080) 45 O ( 0.000000, 0.000000, -0.000087) 46 O ( 0.000000, 0.000000, -0.000070) 47 Ru ( 0.000000, 0.000000, -0.000145) 48 Ru ( 0.000000, 0.000000, 0.000277) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000035) 51 Ru ( 0.000000, 0.000000, -0.000029) 52 Ru ( 0.000000, 0.000000, 0.000021) 53 Ru ( 0.000000, 0.000000, -0.000018) 54 Ru ( 0.000000, 0.000000, 0.000203) 55 Ru ( 0.000000, 0.000000, -0.000058) 56 Ru ( 0.000000, 0.000000, -0.000943) 57 Ru ( 0.000000, 0.000000, -0.000011) 58 Ru ( 0.000000, 0.000000, 0.000026) 59 Ru ( 0.000000, 0.000000, -0.000234) 60 Ru ( 0.000000, 0.000000, 0.000080) 61 Ru ( 0.000000, 0.000000, -0.000044) 62 Ru ( 0.000000, 0.000000, -0.000023) 63 Ru ( 0.000000, 0.000000, 0.000361) 64 Ru ( 0.000000, 0.000000, 0.000005) 65 Ru ( 0.000000, 0.000000, 0.000021) 66 Ru ( 0.000000, 0.000000, -0.000220) 67 Ru ( 0.000000, 0.000000, -0.000071) 68 Ru ( 0.000000, 0.000000, 0.000048) 69 O ( 0.000000, 0.000000, 0.000028) 70 O ( 0.000000, 0.000000, -0.000020) 71 O ( 0.000000, 0.000000, 0.000010) 72 O ( 0.000000, 0.000000, -0.000002) 73 Ni ( 0.000000, 0.000000, -0.000248) 74 Ni ( 0.000000, 0.000000, 0.000711) 75 O ( 0.000000, 0.000000, -0.000028) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +404.617399 Potential: -566.684635 External: +0.000000 XC: -399.491758 Entropy (-ST): -0.420269 Local: +25.277092 -------------------------- Free energy: -536.702171 Extrapolated: -536.492036 Dipole-layer corrected work functions: 5.710305, 6.777166 eV Spin contamination: 0.002419 electrons Fermi level: -6.24374 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.35881 0.30300 -6.35883 0.30301 0 347 -6.29581 0.24638 -6.29585 0.24644 0 348 -6.27294 0.21400 -6.27297 0.21404 0 349 -6.21799 0.12468 -6.21798 0.12467 1 346 -6.32442 0.27798 -6.32453 0.27807 1 347 -6.29790 0.24904 -6.29786 0.24899 1 348 -6.23541 0.15282 -6.23545 0.15289 1 349 -6.18817 0.08254 -6.18822 0.08261 No gap Forces in eV/Ang: 0 O -0.00445 0.04847 -0.34752 1 O -0.00248 -0.00169 0.49565 2 O -0.46164 -0.02253 -0.70192 3 O 0.45955 -0.01847 -0.69949 4 O -0.00942 -0.03853 -0.04204 5 O 0.00204 0.04732 0.46020 6 O 0.02092 0.01482 -0.06918 7 O -0.02689 0.00982 -0.07320 8 O 0.02445 -0.27025 -0.14781 9 O -0.01735 -0.03150 0.00053 10 O -0.03369 -0.02534 -0.01175 11 O 0.00570 -0.03361 -0.00374 12 O 0.01123 -0.12818 -0.20666 13 O -0.02512 -0.08001 -0.20894 14 O -0.00214 0.00202 -0.39170 15 O 0.01552 0.01773 0.44708 16 O -0.46306 0.01381 -0.70140 17 O 0.46843 0.01082 -0.70276 18 O -0.01620 0.00063 0.00837 19 O -0.00419 -0.07899 0.29895 20 O -0.02443 -0.03074 -0.03864 21 O 0.02325 -0.02647 -0.04332 22 O 0.00395 -0.00683 0.02761 23 O 0.00673 0.02317 -0.23803 24 O -0.02899 -0.01255 -0.00301 25 O -0.01580 -0.00977 0.00669 26 O -0.10712 0.14748 0.16117 27 O 0.06826 0.02260 0.02800 28 O 0.10516 -0.02341 0.07085 29 O -0.00410 -0.03655 -0.34144 30 O -0.00697 -0.00819 0.50286 31 O -0.45461 0.00941 -0.70464 32 O 0.45513 0.00641 -0.69997 33 O -0.00129 0.03302 -0.05819 34 O -0.00310 0.11041 0.53418 35 O 0.00585 0.00931 -0.04144 36 O -0.00849 0.01347 -0.02719 37 O 0.03111 0.01890 -0.03441 38 O -0.01059 0.02905 0.09778 39 O -0.00390 -0.04554 -0.05876 40 O -0.04467 -0.04345 -0.05601 41 O 0.02217 0.11568 0.06510 42 O 0.03213 0.03049 0.01396 43 O -0.00486 0.02739 0.04337 44 O -0.00288 0.00105 1.36120 45 O 0.02424 -0.00085 1.35624 46 O 0.00054 -0.00133 1.35604 47 Ru 0.00022 0.01643 1.66824 48 Ru -0.02519 0.03149 -2.33146 49 Ru 0.02605 0.00768 0.30408 50 Ru 0.00858 0.06111 -0.35906 51 Ru -0.01292 -0.08517 -0.09336 52 Ru 0.00883 -0.01627 -0.07684 53 Ru 0.00992 -0.01417 0.05469 54 Ru 0.07578 0.08384 0.19792 55 Ru -0.00327 0.00101 1.72796 56 Ru -0.02642 -0.00175 -2.29865 57 Ru -0.02272 -0.02900 0.41383 58 Ru 0.01066 -0.01101 -0.35013 59 Ru -0.01786 -0.02997 0.05909 60 Ru 0.01070 0.00477 -0.07225 61 Ru 0.02841 -0.01057 0.18592 62 Ru 0.00204 -0.02181 1.67870 63 Ru 0.00869 -0.03148 -2.33393 64 Ru 0.03048 0.02067 0.29964 65 Ru 0.01040 -0.08226 -0.36126 66 Ru -0.01870 0.02414 0.01109 67 Ru -0.01552 0.00859 0.05620 68 Ru 0.04176 0.08851 -0.01278 69 O 0.06645 0.11160 -0.01704 70 O 0.33567 -0.06095 -0.58024 71 O 0.02330 -0.04838 0.07104 72 O 0.12359 0.01902 -0.09246 73 Ni 0.01062 -0.03525 -0.03548 74 Ni 0.03177 -0.02456 0.13202 75 O -0.69067 -0.02766 0.72775 76 H -0.01495 0.20169 -0.01826 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199143 0.006183 20.163727 ( 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 0.000050 -0.027863 23.339428 ( 0.0000, 0.0000, 0.0000) 9 O 3.194237 0.005763 22.721980 ( 0.0000, 0.0000, 0.0000) 10 O 1.239552 1.549978 21.416946 ( 0.0000, 0.0000, 0.0000) 11 O 5.149833 1.552131 21.420172 ( 0.0000, 0.0000, 0.0000) 12 O -0.009815 0.051693 25.787448 ( 0.0000, 0.0000, 0.0000) 13 O 4.443199 1.517829 24.657966 ( 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 3.195799 3.102474 20.172676 ( 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 -0.006418 3.065149 23.383298 ( 0.0000, 0.0000, 0.0000) 23 O 3.200403 3.101525 22.670889 ( 0.0000, 0.0000, 0.0000) 24 O 1.243431 4.649210 21.408826 ( 0.0000, 0.0000, 0.0000) 25 O 5.145130 4.647134 21.411518 ( 0.0000, 0.0000, 0.0000) 26 O -0.048062 3.095990 25.878014 ( 0.0000, 0.0000, 0.0000) 27 O 4.428057 4.726507 24.584126 ( 0.0000, 0.0000, 0.0000) 28 O 1.979557 4.706302 24.597141 ( 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 3.199787 6.214273 20.173607 ( 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 -0.002678 6.216310 23.309384 ( 0.0000, 0.0000, 0.0000) 38 O 3.196308 6.216728 22.649452 ( 0.0000, 0.0000, 0.0000) 39 O 1.249576 7.778963 21.412174 ( 0.0000, 0.0000, 0.0000) 40 O 5.139467 7.777555 21.408833 ( 0.0000, 0.0000, 0.0000) 41 O -0.002475 6.228834 25.710954 ( 0.0000, 0.0000, 0.0000) 42 O 4.421443 7.741717 24.583517 ( 0.0000, 0.0000, 0.0000) 43 O 1.969740 7.743145 24.581218 ( 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 -0.003630 -0.007226 21.423029 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192427 1.534065 21.447742 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201803 -0.037089 24.856346 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001583 1.470426 24.634262 ( 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 -0.003811 3.104799 21.436452 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190093 4.675406 21.436178 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226064 3.131296 24.651547 ( 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 -0.005115 6.203934 21.440926 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191569 7.775309 21.448841 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196750 6.211291 24.921359 ( 0.0000, 0.0000, 0.0000) 69 O 3.188251 6.215539 26.599924 ( 0.0000, 0.0000, 0.0000) 70 O 3.293140 3.174559 26.575696 ( 0.0000, 0.0000, 0.0000) 71 O 3.202044 -0.054961 26.547780 ( 0.0000, 0.0000, 0.0000) 72 O 1.965349 1.545164 24.676181 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.001205 7.736455 24.582561 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.005299 4.735280 24.565232 ( 0.0000, 0.0000, 1.1000) 75 O 2.305584 3.137959 27.378595 ( 0.0000, 0.0000, 0.0000) 76 H 0.707210 3.066789 26.519263 ( 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 03:27:43 -2.64 +inf -536.731790 3 1 -0.0006 iter: 2 03:28:45 -3.03 -2.53 -537.658224 4 1 -0.0001 iter: 3 03:29:46 -3.21 -2.06 -536.691456 3 1 -0.0006 iter: 4 03:30:48 -3.73 -2.49 -536.562279 3 1 -0.0006 iter: 5 03:31:49 -4.21 -2.75 -536.538657 3 1 -0.0008 iter: 6 03:32:50 -4.53 -2.92 -536.516162 3 1 -0.0007 iter: 7 03:33:52 -4.84 -3.41 -536.516012 3 1 -0.0006 iter: 8 03:34:54 -5.10 -3.36 -536.516853 3 1 -0.0002 iter: 9 03:35:55 -5.11 -3.29 -536.514088 3 1 -0.0004 iter: 10 03:36:57 -5.37 -3.54 -536.513459 2 1 -0.0001 iter: 11 03:37:58 -5.44 -3.65 -536.513138 2 1 +0.0008 iter: 12 03:38:59 -5.38 -3.70 -536.512733 2 1 +0.0014 iter: 13 03:40:00 -5.16 -3.73 -536.512570 2 1 +0.0004 iter: 14 03:41:02 -5.20 -3.80 -536.512483 2 1 +0.0008 iter: 15 03:42:04 -5.16 -3.73 -536.512319 2 1 -0.0006 iter: 16 03:43:05 -5.36 -3.95 -536.512335 2 1 -0.0008 iter: 17 03:44:07 -5.53 -3.88 -536.512329 2 1 -0.0003 iter: 18 03:45:08 -5.97 -4.04 -536.512304 2 1 -0.0001 iter: 19 03:46:09 -6.12 -4.00 -536.512323 2 1 +0.0001 iter: 20 03:47:11 -6.29 -4.11 -536.512285 2 1 +0.0001 Converged after 20 iterations. Dipole moment: (-55.294668, -44.544310, -0.363645) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000135) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000005) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, -0.000003) 3 O ( 0.000000, 0.000000, -0.000003) 4 O ( 0.000000, 0.000000, 0.000008) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000004) 9 O ( 0.000000, 0.000000, -0.000004) 10 O ( 0.000000, 0.000000, -0.000007) 11 O ( 0.000000, 0.000000, -0.000006) 12 O ( 0.000000, 0.000000, 0.000068) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000004) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, 0.000004) 19 O ( 0.000000, 0.000000, 0.000005) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000012) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000008) 25 O ( 0.000000, 0.000000, -0.000007) 26 O ( 0.000000, 0.000000, 0.000019) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, -0.000005) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000003) 33 O ( 0.000000, 0.000000, 0.000006) 34 O ( 0.000000, 0.000000, 0.000003) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, -0.000030) 38 O ( 0.000000, 0.000000, 0.000002) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, -0.000039) 42 O ( 0.000000, 0.000000, -0.000007) 43 O ( 0.000000, 0.000000, -0.000007) 44 O ( 0.000000, 0.000000, 0.000012) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000033) 48 Ru ( 0.000000, 0.000000, 0.000010) 49 Ru ( 0.000000, 0.000000, -0.000070) 50 Ru ( 0.000000, 0.000000, 0.000013) 51 Ru ( 0.000000, 0.000000, -0.000045) 52 Ru ( 0.000000, 0.000000, 0.000125) 53 Ru ( 0.000000, 0.000000, -0.000014) 54 Ru ( 0.000000, 0.000000, 0.000178) 55 Ru ( 0.000000, 0.000000, -0.000057) 56 Ru ( 0.000000, 0.000000, 0.000064) 57 Ru ( 0.000000, 0.000000, 0.000029) 58 Ru ( 0.000000, 0.000000, 0.000029) 59 Ru ( 0.000000, 0.000000, -0.000238) 60 Ru ( 0.000000, 0.000000, 0.000030) 61 Ru ( 0.000000, 0.000000, -0.000006) 62 Ru ( 0.000000, 0.000000, -0.000027) 63 Ru ( 0.000000, 0.000000, -0.000025) 64 Ru ( 0.000000, 0.000000, 0.000027) 65 Ru ( 0.000000, 0.000000, -0.000006) 66 Ru ( 0.000000, 0.000000, -0.000127) 67 Ru ( 0.000000, 0.000000, 0.000030) 68 Ru ( 0.000000, 0.000000, 0.000040) 69 O ( 0.000000, 0.000000, 0.000029) 70 O ( 0.000000, 0.000000, -0.000010) 71 O ( 0.000000, 0.000000, 0.000007) 72 O ( 0.000000, 0.000000, -0.000002) 73 Ni ( 0.000000, 0.000000, -0.000154) 74 Ni ( 0.000000, 0.000000, 0.000404) 75 O ( 0.000000, 0.000000, -0.000018) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +403.445837 Potential: -565.866317 External: +0.000000 XC: -399.143940 Entropy (-ST): -0.420095 Local: +25.262182 -------------------------- Free energy: -536.722333 Extrapolated: -536.512285 Dipole-layer corrected work functions: 5.708012, 6.811281 eV Spin contamination: 0.001224 electrons Fermi level: -6.25965 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.37414 0.30268 -6.37412 0.30267 0 347 -6.31147 0.24606 -6.31146 0.24604 0 348 -6.28949 0.21498 -6.28950 0.21499 0 349 -6.23268 0.12278 -6.23270 0.12281 1 346 -6.34062 0.27824 -6.34061 0.27823 1 347 -6.31355 0.24870 -6.31354 0.24869 1 348 -6.25140 0.15295 -6.25141 0.15298 1 349 -6.20424 0.08274 -6.20423 0.08273 No gap Forces in eV/Ang: 0 O -0.00428 0.04828 -0.34150 1 O -0.00253 -0.00034 0.49649 2 O -0.46335 -0.02318 -0.69357 3 O 0.46158 -0.01934 -0.69124 4 O -0.01045 -0.04707 -0.03764 5 O -0.00090 0.04605 0.43090 6 O 0.01873 0.01700 -0.06630 7 O -0.02427 0.01136 -0.07250 8 O 0.03182 -0.11095 -0.06990 9 O -0.01736 -0.02415 -0.00989 10 O -0.03106 -0.03903 -0.00966 11 O 0.01254 -0.05188 -0.00800 12 O 0.02270 -0.09385 -0.12275 13 O -0.05329 0.00692 -0.17227 14 O -0.00267 0.00349 -0.38901 15 O 0.01586 0.01760 0.44021 16 O -0.46496 0.01450 -0.69278 17 O 0.47043 0.01181 -0.69408 18 O -0.01301 -0.00422 -0.02618 19 O -0.00774 -0.08036 0.30509 20 O -0.02590 -0.03332 -0.03829 21 O 0.02519 -0.02798 -0.04427 22 O 0.02030 0.01053 0.05141 23 O 0.01384 0.01381 -0.11767 24 O -0.02684 -0.00215 0.00251 25 O -0.00388 -0.00005 0.00727 26 O -0.09836 0.02095 0.00890 27 O 0.03590 -0.02366 -0.00936 28 O 0.08159 -0.06389 0.05394 29 O -0.00397 -0.03883 -0.33779 30 O -0.00718 -0.00925 0.50279 31 O -0.45602 0.00948 -0.69714 32 O 0.45643 0.00645 -0.69223 33 O -0.00493 0.03982 -0.03577 34 O -0.00558 0.10715 0.52843 35 O 0.00538 0.00983 -0.04280 36 O -0.00775 0.01378 -0.02890 37 O 0.02964 -0.00881 -0.04066 38 O -0.00894 0.01553 0.05653 39 O -0.00460 -0.05479 -0.06868 40 O -0.04467 -0.04965 -0.06626 41 O 0.02584 0.09807 0.05654 42 O 0.00322 0.01450 0.00132 43 O 0.03191 0.01385 0.03484 44 O -0.00327 0.00162 1.35237 45 O 0.02519 -0.00097 1.34921 46 O 0.00002 -0.00153 1.34893 47 Ru 0.00009 0.01732 1.67930 48 Ru -0.02578 0.03096 -2.32439 49 Ru 0.02669 -0.00126 0.29122 50 Ru 0.00874 0.06539 -0.36359 51 Ru -0.01316 -0.05749 -0.05741 52 Ru -0.00111 -0.02759 -0.05626 53 Ru 0.00252 0.01829 0.05748 54 Ru 0.09411 0.13141 0.19189 55 Ru -0.00322 0.00146 1.74041 56 Ru -0.02667 -0.00160 -2.29180 57 Ru -0.02325 -0.02988 0.41210 58 Ru 0.01127 -0.01266 -0.35013 59 Ru -0.01175 -0.01437 0.06796 60 Ru -0.00121 0.04655 -0.04284 61 Ru -0.06506 -0.01898 0.31374 62 Ru 0.00179 -0.02328 1.69051 63 Ru 0.00941 -0.03151 -2.33050 64 Ru 0.03167 0.03019 0.28390 65 Ru 0.01146 -0.08316 -0.36938 66 Ru -0.01646 0.00510 0.01960 67 Ru -0.01589 -0.02022 0.03967 68 Ru 0.04535 0.06164 -0.01003 69 O 0.06169 0.10343 0.00021 70 O -0.35119 -0.10885 -0.08572 71 O 0.01687 -0.01198 0.04981 72 O 0.12534 0.05938 -0.06086 73 Ni 0.00887 -0.03460 -0.07522 74 Ni 0.03878 -0.06072 0.10822 75 O 0.03554 -0.00239 0.06422 76 H 0.00725 0.19098 -0.01081 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198905 0.005135 20.162739 ( 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 0.000863 -0.032696 23.336822 ( 0.0000, 0.0000, 0.0000) 9 O 3.193750 0.005094 22.721783 ( 0.0000, 0.0000, 0.0000) 10 O 1.238685 1.549071 21.416701 ( 0.0000, 0.0000, 0.0000) 11 O 5.150092 1.550962 21.420066 ( 0.0000, 0.0000, 0.0000) 12 O -0.009379 0.048862 25.783489 ( 0.0000, 0.0000, 0.0000) 13 O 4.442697 1.516769 24.653262 ( 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 3.195424 3.102401 20.172350 ( 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 -0.006095 3.065142 23.384930 ( 0.0000, 0.0000, 0.0000) 23 O 3.200781 3.101978 22.666273 ( 0.0000, 0.0000, 0.0000) 24 O 1.242689 4.649067 21.408837 ( 0.0000, 0.0000, 0.0000) 25 O 5.144929 4.647028 21.411750 ( 0.0000, 0.0000, 0.0000) 26 O -0.051356 3.098597 25.880859 ( 0.0000, 0.0000, 0.0000) 27 O 4.429471 4.726802 24.584435 ( 0.0000, 0.0000, 0.0000) 28 O 1.981848 4.705175 24.599165 ( 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 3.199726 6.215185 20.172476 ( 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 -0.001895 6.216238 23.308494 ( 0.0000, 0.0000, 0.0000) 38 O 3.196069 6.217213 22.651398 ( 0.0000, 0.0000, 0.0000) 39 O 1.249537 7.777598 21.410512 ( 0.0000, 0.0000, 0.0000) 40 O 5.138197 7.776268 21.407202 ( 0.0000, 0.0000, 0.0000) 41 O -0.001809 6.231665 25.712428 ( 0.0000, 0.0000, 0.0000) 42 O 4.421896 7.742352 24.583751 ( 0.0000, 0.0000, 0.0000) 43 O 1.970169 7.743716 24.582267 ( 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 -0.004011 -0.008927 21.420982 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192389 1.533118 21.446008 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202073 -0.036833 24.857922 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000698 1.471871 24.637393 ( 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 -0.004207 3.104266 21.438040 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190033 4.676649 21.434741 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225797 3.130763 24.654295 ( 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 -0.005620 6.203967 21.441153 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191071 7.774980 21.450017 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197953 6.212995 24.920903 ( 0.0000, 0.0000, 0.0000) 69 O 3.189973 6.218501 26.599689 ( 0.0000, 0.0000, 0.0000) 70 O 3.288060 3.172518 26.574393 ( 0.0000, 0.0000, 0.0000) 71 O 3.202566 -0.055685 26.549299 ( 0.0000, 0.0000, 0.0000) 72 O 1.968179 1.546271 24.674550 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.001534 7.735648 24.581081 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.006406 4.734748 24.568017 ( 0.0000, 0.0000, 1.1000) 75 O 2.301003 3.137376 27.384375 ( 0.0000, 0.0000, 0.0000) 76 H 0.707456 3.072243 26.519270 ( 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 03:49:29 -2.97 +inf -536.576675 3 1 -0.0000 iter: 2 03:50:31 -3.51 -2.73 -536.885909 3 1 +0.0004 iter: 3 03:51:34 -3.84 -2.31 -536.533251 3 1 +0.0000 iter: 4 03:52:35 -4.61 -3.25 -536.528729 3 1 +0.0000 iter: 5 03:53:37 -4.83 -3.38 -536.526206 3 1 +0.0000 iter: 6 03:54:38 -4.94 -3.56 -536.525586 3 1 -0.0000 iter: 7 03:55:40 -4.91 -3.55 -536.525228 3 1 -0.0000 iter: 8 03:56:41 -5.23 -3.69 -536.525344 3 1 -0.0000 iter: 9 03:57:43 -5.31 -3.63 -536.524909 2 1 -0.0000 iter: 10 03:58:45 -5.44 -3.80 -536.524731 2 1 -0.0001 iter: 11 03:59:46 -5.65 -3.93 -536.524647 2 1 -0.0002 iter: 12 04:00:47 -5.85 -3.97 -536.524702 2 1 -0.0003 iter: 13 04:01:49 -6.04 -3.91 -536.524572 2 1 -0.0001 iter: 14 04:02:51 -6.22 -3.97 -536.524560 2 1 -0.0001 iter: 15 04:03:52 -6.01 -4.10 -536.524520 2 1 -0.0001 Converged after 15 iterations. Dipole moment: (-55.345365, -43.662056, -0.366917) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000115) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000004) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000005) 3 O ( 0.000000, 0.000000, -0.000005) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000005) 9 O ( 0.000000, 0.000000, -0.000004) 10 O ( 0.000000, 0.000000, -0.000003) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000056) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000004) 17 O ( 0.000000, 0.000000, -0.000004) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000004) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000011) 23 O ( 0.000000, 0.000000, -0.000005) 24 O ( 0.000000, 0.000000, -0.000004) 25 O ( 0.000000, 0.000000, -0.000003) 26 O ( 0.000000, 0.000000, 0.000012) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000003) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000004) 32 O ( 0.000000, 0.000000, -0.000004) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, -0.000021) 38 O ( 0.000000, 0.000000, -0.000004) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, -0.000022) 42 O ( 0.000000, 0.000000, -0.000004) 43 O ( 0.000000, 0.000000, -0.000005) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, 0.000007) 46 O ( 0.000000, 0.000000, 0.000006) 47 Ru ( 0.000000, 0.000000, -0.000059) 48 Ru ( 0.000000, 0.000000, 0.000008) 49 Ru ( 0.000000, 0.000000, -0.000017) 50 Ru ( 0.000000, 0.000000, 0.000025) 51 Ru ( 0.000000, 0.000000, -0.000013) 52 Ru ( 0.000000, 0.000000, 0.000013) 53 Ru ( 0.000000, 0.000000, -0.000015) 54 Ru ( 0.000000, 0.000000, 0.000156) 55 Ru ( 0.000000, 0.000000, -0.000068) 56 Ru ( 0.000000, 0.000000, 0.000043) 57 Ru ( 0.000000, 0.000000, -0.000013) 58 Ru ( 0.000000, 0.000000, 0.000018) 59 Ru ( 0.000000, 0.000000, -0.000114) 60 Ru ( 0.000000, 0.000000, 0.000006) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, -0.000046) 63 Ru ( 0.000000, 0.000000, -0.000008) 64 Ru ( 0.000000, 0.000000, -0.000004) 65 Ru ( 0.000000, 0.000000, 0.000008) 66 Ru ( 0.000000, 0.000000, -0.000081) 67 Ru ( 0.000000, 0.000000, -0.000024) 68 Ru ( 0.000000, 0.000000, 0.000025) 69 O ( 0.000000, 0.000000, 0.000017) 70 O ( 0.000000, 0.000000, -0.000026) 71 O ( 0.000000, 0.000000, -0.000001) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000108) 74 Ni ( 0.000000, 0.000000, 0.000271) 75 O ( 0.000000, 0.000000, -0.000040) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +402.841962 Potential: -565.411683 External: +0.000000 XC: -399.013543 Entropy (-ST): -0.420600 Local: +25.269045 -------------------------- Free energy: -536.734820 Extrapolated: -536.524520 Dipole-layer corrected work functions: 5.706910, 6.820105 eV Spin contamination: 0.000813 electrons Fermi level: -6.26351 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.37704 0.30214 -6.37703 0.30214 0 347 -6.31542 0.24618 -6.31543 0.24618 0 348 -6.29343 0.21511 -6.29344 0.21511 0 349 -6.23656 0.12281 -6.23656 0.12281 1 346 -6.34415 0.27794 -6.34416 0.27794 1 347 -6.31710 0.24831 -6.31710 0.24832 1 348 -6.25521 0.15288 -6.25524 0.15292 1 349 -6.20824 0.08291 -6.20824 0.08292 No gap Forces in eV/Ang: 0 O -0.00441 0.04792 -0.34305 1 O -0.00243 0.00045 0.49483 2 O -0.46398 -0.02324 -0.69066 3 O 0.46247 -0.01941 -0.68837 4 O -0.01241 -0.03953 -0.03470 5 O -0.00151 0.04402 0.43124 6 O 0.01860 0.01676 -0.06706 7 O -0.02412 0.01106 -0.07431 8 O 0.04340 -0.10318 -0.05222 9 O -0.02229 -0.04188 -0.03517 10 O -0.03042 -0.03928 -0.01181 11 O 0.00773 -0.05486 -0.00618 12 O 0.03026 -0.10281 -0.11592 13 O -0.03358 -0.01635 -0.15471 14 O -0.00300 0.00327 -0.38893 15 O 0.01674 0.01724 0.43731 16 O -0.46576 0.01466 -0.68981 17 O 0.47125 0.01186 -0.69110 18 O -0.01605 -0.00208 -0.02703 19 O -0.00833 -0.08313 0.30763 20 O -0.02547 -0.03254 -0.03912 21 O 0.02471 -0.02707 -0.04590 22 O 0.02797 -0.00852 0.05151 23 O 0.01402 0.02296 -0.11825 24 O -0.02454 0.00135 0.00173 25 O -0.01065 0.00252 0.00982 26 O -0.10293 0.09611 0.03872 27 O 0.04742 -0.00287 0.00491 28 O 0.06726 -0.07050 0.06788 29 O -0.00444 -0.03942 -0.33817 30 O -0.00739 -0.00952 0.50005 31 O -0.45694 0.00947 -0.69435 32 O 0.45732 0.00641 -0.68936 33 O -0.00659 0.02773 -0.04976 34 O -0.00666 0.10294 0.52644 35 O 0.00667 0.00911 -0.04765 36 O -0.00937 0.01295 -0.03389 37 O 0.03834 -0.00678 -0.01538 38 O -0.01177 0.02138 0.07496 39 O -0.00617 -0.05618 -0.07496 40 O -0.05288 -0.05366 -0.07662 41 O 0.03398 0.09460 0.05138 42 O 0.00758 0.01940 0.00079 43 O 0.02193 0.01556 0.03196 44 O -0.00306 0.00214 1.36036 45 O 0.02564 -0.00082 1.35659 46 O 0.00017 -0.00205 1.35687 47 Ru 0.00007 0.01756 1.68363 48 Ru -0.02711 0.03066 -2.31918 49 Ru 0.02691 -0.00643 0.28668 50 Ru 0.00986 0.07273 -0.36454 51 Ru -0.01057 -0.04675 -0.02083 52 Ru -0.00827 -0.00023 -0.02697 53 Ru 0.02894 0.02981 0.02724 54 Ru 0.03600 0.01685 0.05418 55 Ru -0.00325 0.00155 1.74427 56 Ru -0.02765 -0.00203 -2.28798 57 Ru -0.02594 -0.02988 0.40436 58 Ru 0.01278 -0.01464 -0.34800 59 Ru -0.00820 -0.01032 0.05240 60 Ru -0.00870 -0.00712 -0.01832 61 Ru -0.01743 0.01415 0.20720 62 Ru 0.00178 -0.02354 1.69471 63 Ru 0.00974 -0.03086 -2.32761 64 Ru 0.03280 0.03435 0.28170 65 Ru 0.01319 -0.08854 -0.37517 66 Ru -0.01334 -0.01359 0.00111 67 Ru -0.01939 0.00123 0.01803 68 Ru 0.04576 -0.00262 0.01770 69 O 0.06980 0.11487 -0.01155 70 O -0.20506 -0.09576 -0.12872 71 O 0.02178 -0.00994 0.05315 72 O 0.10291 0.05961 -0.05601 73 Ni 0.01356 -0.00987 -0.07299 74 Ni 0.02268 -0.02196 0.09656 75 O -0.12677 -0.01409 0.14405 76 H -0.01609 0.20070 -0.00760 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197664 0.000030 20.157793 ( 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 0.005312 -0.057887 23.323717 ( 0.0000, 0.0000, 0.0000) 9 O 3.191117 0.001281 22.720198 ( 0.0000, 0.0000, 0.0000) 10 O 1.234224 1.544441 21.415439 ( 0.0000, 0.0000, 0.0000) 11 O 5.151298 1.544955 21.419650 ( 0.0000, 0.0000, 0.0000) 12 O -0.007014 0.033972 25.763245 ( 0.0000, 0.0000, 0.0000) 13 O 4.441120 1.510347 24.629562 ( 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 3.193423 3.102083 20.170745 ( 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 -0.004329 3.064544 23.393601 ( 0.0000, 0.0000, 0.0000) 23 O 3.202796 3.104515 22.642223 ( 0.0000, 0.0000, 0.0000) 24 O 1.238905 4.648404 21.408884 ( 0.0000, 0.0000, 0.0000) 25 O 5.143746 4.646514 21.413053 ( 0.0000, 0.0000, 0.0000) 26 O -0.068921 3.113858 25.896509 ( 0.0000, 0.0000, 0.0000) 27 O 4.437141 4.729232 24.586486 ( 0.0000, 0.0000, 0.0000) 28 O 1.993280 4.699453 24.610125 ( 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 3.199402 6.219513 20.166356 ( 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 0.002315 6.215909 23.304593 ( 0.0000, 0.0000, 0.0000) 38 O 3.194784 6.219809 22.661921 ( 0.0000, 0.0000, 0.0000) 39 O 1.249348 7.770578 21.401924 ( 0.0000, 0.0000, 0.0000) 40 O 5.131440 7.769562 21.398657 ( 0.0000, 0.0000, 0.0000) 41 O 0.001804 6.246243 25.719776 ( 0.0000, 0.0000, 0.0000) 42 O 4.424408 7.745822 24.585009 ( 0.0000, 0.0000, 0.0000) 43 O 1.972051 7.746764 24.587627 ( 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 -0.005941 -0.017381 21.411088 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191971 1.528592 21.437652 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204159 -0.035229 24.865438 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011026 1.476236 24.649325 ( 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 -0.006196 3.101600 21.445725 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189476 4.682094 21.427811 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225693 3.128766 24.664865 ( 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 -0.008178 6.203522 21.441699 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188388 7.773788 21.455538 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204149 6.220127 24.919150 ( 0.0000, 0.0000, 0.0000) 69 O 3.199023 6.234058 26.598033 ( 0.0000, 0.0000, 0.0000) 70 O 3.264153 3.162684 26.569202 ( 0.0000, 0.0000, 0.0000) 71 O 3.205373 -0.059438 26.557098 ( 0.0000, 0.0000, 0.0000) 72 O 1.981866 1.551780 24.666340 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.003381 7.732114 24.573746 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011828 4.733384 24.581860 ( 0.0000, 0.0000, 1.1000) 75 O 2.274337 3.133853 27.413980 ( 0.0000, 0.0000, 0.0000) 76 H 0.708442 3.100642 26.519726 ( 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 04:06:10 -1.60 +inf -538.635723 4 1 +0.0002 iter: 2 04:07:13 -1.79 -1.92 -566.530183 3 1 -0.0000 iter: 3 04:08:14 -2.05 -1.38 -536.715861 4 1 -0.0001 iter: 4 04:09:16 -2.56 -2.51 -536.908260 3 1 +0.0002 iter: 5 04:10:18 -3.35 -2.31 -536.636077 3 1 -0.0000 iter: 6 04:11:19 -3.40 -2.66 -536.668312 4 1 -0.0001 iter: 7 04:12:20 -3.93 -2.50 -536.550251 3 1 -0.0001 iter: 8 04:13:22 -3.99 -2.94 -536.537469 3 1 -0.0001 iter: 9 04:14:23 -3.94 -3.03 -536.538821 3 1 -0.0001 iter: 10 04:15:25 -4.59 -2.94 -536.542266 3 1 -0.0001 iter: 11 04:16:27 -4.24 -2.90 -536.531790 3 1 -0.0001 iter: 12 04:17:28 -3.97 -3.04 -536.526896 2 1 -0.0001 iter: 13 04:18:29 -4.06 -3.14 -536.524976 2 1 -0.0001 iter: 14 04:19:31 -4.38 -3.22 -536.523455 3 1 -0.0001 iter: 15 04:20:32 -4.99 -3.31 -536.525852 3 1 -0.0002 iter: 16 04:21:34 -4.92 -3.19 -536.522084 3 1 -0.0002 iter: 17 04:22:35 -4.79 -3.45 -536.521191 2 1 -0.0002 iter: 18 04:23:37 -4.77 -3.57 -536.520689 2 1 -0.0001 iter: 19 04:24:39 -4.96 -3.65 -536.522807 3 1 -0.0002 iter: 20 04:25:40 -5.29 -3.36 -536.520396 3 1 -0.0001 iter: 21 04:26:42 -5.48 -3.78 -536.520348 2 1 -0.0002 iter: 22 04:27:43 -5.45 -3.84 -536.520357 2 1 -0.0001 iter: 23 04:28:44 -6.04 -3.86 -536.520559 2 1 -0.0001 iter: 24 04:29:46 -6.13 -3.78 -536.520383 2 1 +0.0000 iter: 25 04:30:47 -6.41 -3.88 -536.520395 2 1 +0.0000 iter: 26 04:31:49 -6.51 -3.92 -536.520423 2 1 +0.0001 iter: 27 04:32:51 -6.67 -3.93 -536.520598 2 1 +0.0001 iter: 28 04:33:52 -6.69 -3.85 -536.520403 2 1 -0.0000 iter: 29 04:34:54 -6.52 -4.03 -536.520387 2 1 -0.0000 Converged after 29 iterations. Dipole moment: (-55.552294, -38.966279, -0.380739) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000030) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000003) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000005) 3 O ( 0.000000, 0.000000, -0.000005) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, -0.000004) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000041) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000004) 17 O ( 0.000000, 0.000000, -0.000004) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000010) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, 0.000012) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000004) 32 O ( 0.000000, 0.000000, -0.000004) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, -0.000016) 38 O ( 0.000000, 0.000000, -0.000003) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000013) 42 O ( 0.000000, 0.000000, -0.000004) 43 O ( 0.000000, 0.000000, -0.000004) 44 O ( 0.000000, 0.000000, 0.000008) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000004) 47 Ru ( 0.000000, 0.000000, -0.000065) 48 Ru ( 0.000000, 0.000000, 0.000021) 49 Ru ( 0.000000, 0.000000, -0.000011) 50 Ru ( 0.000000, 0.000000, 0.000018) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000007) 53 Ru ( 0.000000, 0.000000, -0.000018) 54 Ru ( 0.000000, 0.000000, 0.000104) 55 Ru ( 0.000000, 0.000000, -0.000060) 56 Ru ( 0.000000, 0.000000, -0.000019) 57 Ru ( 0.000000, 0.000000, -0.000005) 58 Ru ( 0.000000, 0.000000, 0.000016) 59 Ru ( 0.000000, 0.000000, -0.000088) 60 Ru ( 0.000000, 0.000000, 0.000008) 61 Ru ( 0.000000, 0.000000, -0.000015) 62 Ru ( 0.000000, 0.000000, -0.000040) 63 Ru ( 0.000000, 0.000000, 0.000042) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, -0.000080) 67 Ru ( 0.000000, 0.000000, -0.000018) 68 Ru ( 0.000000, 0.000000, 0.000027) 69 O ( 0.000000, 0.000000, 0.000016) 70 O ( 0.000000, 0.000000, -0.000008) 71 O ( 0.000000, 0.000000, -0.000005) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000083) 74 Ni ( 0.000000, 0.000000, 0.000282) 75 O ( 0.000000, 0.000000, -0.000012) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +399.773252 Potential: -563.036314 External: +0.000000 XC: -398.313533 Entropy (-ST): -0.424059 Local: +25.268238 -------------------------- Free energy: -536.732416 Extrapolated: -536.520387 Dipole-layer corrected work functions: 5.706048, 6.861177 eV Spin contamination: 0.000720 electrons Fermi level: -6.28361 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.39299 0.29971 -6.39298 0.29970 0 347 -6.33521 0.24576 -6.33520 0.24576 0 348 -6.31353 0.21509 -6.31353 0.21509 0 349 -6.25724 0.12371 -6.25723 0.12369 1 346 -6.36247 0.27626 -6.36247 0.27627 1 347 -6.33493 0.24540 -6.33492 0.24539 1 348 -6.27488 0.15215 -6.27491 0.15219 1 349 -6.22948 0.08434 -6.22948 0.08434 No gap Forces in eV/Ang: 0 O -0.00477 0.05016 -0.33906 1 O -0.00250 0.00384 0.49420 2 O -0.46307 -0.02414 -0.68924 3 O 0.46278 -0.02008 -0.68711 4 O -0.00503 -0.00990 0.07087 5 O -0.00894 0.04078 0.34097 6 O 0.01560 0.01901 -0.06036 7 O -0.02090 0.01226 -0.07388 8 O 0.05970 0.39675 0.22414 9 O -0.00552 -0.00473 -0.04886 10 O 0.01565 -0.02511 -0.01446 11 O -0.01996 -0.02825 -0.00518 12 O 0.05030 0.06859 0.19151 13 O 0.10588 0.05793 0.10515 14 O -0.00482 0.00655 -0.38455 15 O 0.02084 0.01523 0.42097 16 O -0.46557 0.01618 -0.68856 17 O 0.47108 0.01284 -0.68978 18 O 0.00468 0.01457 -0.01894 19 O -0.01613 -0.09560 0.36762 20 O -0.02503 -0.03358 -0.03719 21 O 0.02474 -0.02660 -0.04902 22 O 0.04995 -0.01596 0.04398 23 O 0.00089 -0.02928 0.36282 24 O 0.03627 0.01292 -0.00892 25 O -0.00472 -0.00315 -0.00347 26 O 0.14456 -0.15021 0.05069 27 O -0.08796 -0.01542 0.01179 28 O -0.13605 0.04910 -0.00633 29 O -0.00512 -0.05005 -0.33318 30 O -0.00874 -0.01039 0.49987 31 O -0.45766 0.00912 -0.69474 32 O 0.45764 0.00598 -0.68889 33 O -0.01895 -0.01255 0.01108 34 O -0.01571 0.08888 0.51828 35 O 0.01777 0.00715 -0.06118 36 O -0.02100 0.01065 -0.04759 37 O 0.04280 -0.10651 0.15115 38 O -0.01601 -0.05413 -0.07941 39 O 0.00634 -0.03991 -0.04900 40 O 0.03008 -0.03080 -0.00581 41 O 0.05167 -0.01536 0.02017 42 O 0.01500 0.04203 -0.03455 43 O 0.03101 0.01385 -0.00518 44 O -0.00329 0.00232 1.35379 45 O 0.02990 0.00015 1.34771 46 O -0.00088 -0.00272 1.35094 47 Ru 0.00002 0.01886 1.68701 48 Ru -0.03233 0.03237 -2.32066 49 Ru 0.02786 -0.03759 0.25021 50 Ru 0.01409 0.09808 -0.37125 51 Ru -0.01256 -0.00792 0.08671 52 Ru -0.04506 0.02112 0.03538 53 Ru 0.09872 0.08383 -0.01315 54 Ru -0.09597 -0.22216 -0.40066 55 Ru -0.00379 0.00155 1.74817 56 Ru -0.03128 -0.00772 -2.29524 57 Ru -0.03544 -0.03034 0.38232 58 Ru 0.01801 -0.01697 -0.34335 59 Ru -0.00346 -0.00824 0.00360 60 Ru -0.05260 -0.04203 0.04680 61 Ru 0.09212 0.08174 -0.12086 62 Ru 0.00149 -0.02486 1.69937 63 Ru 0.01168 -0.02743 -2.34113 64 Ru 0.03713 0.06274 0.24454 65 Ru 0.02001 -0.10118 -0.39533 66 Ru -0.01714 -0.09595 -0.07225 67 Ru -0.04665 -0.00192 -0.05290 68 Ru 0.07575 -0.18037 0.05500 69 O 0.03977 0.08989 -0.03476 70 O -0.93410 -0.03372 0.83465 71 O 0.02264 0.03444 -0.04079 72 O -0.17301 -0.06384 0.06759 73 Ni 0.02255 0.02573 -0.10533 74 Ni -0.01400 0.09870 -0.01242 75 O 0.84984 0.03640 -0.84626 76 H -0.12261 0.15391 -0.02888 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198127 0.002123 20.160389 ( 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 0.003857 -0.043364 23.331325 ( 0.0000, 0.0000, 0.0000) 9 O 3.192206 0.002748 22.720339 ( 0.0000, 0.0000, 0.0000) 10 O 1.236301 1.546236 21.415845 ( 0.0000, 0.0000, 0.0000) 11 O 5.150633 1.547260 21.419729 ( 0.0000, 0.0000, 0.0000) 12 O -0.007568 0.041013 25.773605 ( 0.0000, 0.0000, 0.0000) 13 O 4.442006 1.513982 24.640696 ( 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 3.194310 3.102321 20.171152 ( 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 -0.004598 3.064705 23.389815 ( 0.0000, 0.0000, 0.0000) 23 O 3.201872 3.103273 22.655723 ( 0.0000, 0.0000, 0.0000) 24 O 1.240828 4.648835 21.408813 ( 0.0000, 0.0000, 0.0000) 25 O 5.144199 4.646788 21.412442 ( 0.0000, 0.0000, 0.0000) 26 O -0.059777 3.106086 25.889201 ( 0.0000, 0.0000, 0.0000) 27 O 4.433085 4.727681 24.585520 ( 0.0000, 0.0000, 0.0000) 28 O 1.987278 4.701901 24.605068 ( 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 3.199365 6.217539 20.169017 ( 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 0.000844 6.215345 23.307360 ( 0.0000, 0.0000, 0.0000) 38 O 3.195210 6.218376 22.656785 ( 0.0000, 0.0000, 0.0000) 39 O 1.249397 7.773327 21.405189 ( 0.0000, 0.0000, 0.0000) 40 O 5.134570 7.772245 21.402177 ( 0.0000, 0.0000, 0.0000) 41 O 0.000638 6.239627 25.716750 ( 0.0000, 0.0000, 0.0000) 42 O 4.423275 7.744483 24.584123 ( 0.0000, 0.0000, 0.0000) 43 O 1.971537 7.745427 24.585168 ( 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 -0.005129 -0.013637 21.416573 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191846 1.531182 21.441921 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203993 -0.035245 24.861701 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005514 1.472933 24.641707 ( 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 -0.005277 3.102797 21.442413 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189382 4.678793 21.431502 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226176 3.130480 24.661553 ( 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 -0.007102 6.203100 21.441058 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189280 7.774421 21.452593 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201940 6.215396 24.920570 ( 0.0000, 0.0000, 0.0000) 69 O 3.195366 6.227821 26.598644 ( 0.0000, 0.0000, 0.0000) 70 O 3.272054 3.166369 26.571198 ( 0.0000, 0.0000, 0.0000) 71 O 3.204306 -0.057375 26.553479 ( 0.0000, 0.0000, 0.0000) 72 O 1.974979 1.549216 24.670340 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.002697 7.733958 24.575987 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009142 4.734281 24.575812 ( 0.0000, 0.0000, 1.1000) 75 O 2.288582 3.135856 27.399150 ( 0.0000, 0.0000, 0.0000) 76 H 0.706791 3.089114 26.519020 ( 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 04:37:12 -2.20 +inf -539.392119 3 1 +0.0000 iter: 2 04:38:14 -1.83 -1.90 -575.278371 36 1 -0.0001 iter: 3 04:39:15 -1.92 -1.36 -539.022075 4 1 +0.0001 iter: 4 04:40:17 -2.89 -1.93 -536.655434 3 1 -0.0000 iter: 5 04:41:18 -3.79 -2.62 -536.597085 3 1 +0.0000 iter: 6 04:42:20 -3.86 -2.77 -536.617354 2 1 +0.0001 iter: 7 04:43:22 -4.12 -2.65 -536.591041 3 1 +0.0001 iter: 8 04:44:24 -4.36 -2.81 -536.550968 2 1 +0.0001 iter: 9 04:45:26 -4.34 -3.17 -536.545830 2 1 +0.0001 iter: 10 04:46:27 -4.63 -3.22 -536.543583 2 1 +0.0001 iter: 11 04:47:28 -5.14 -3.30 -536.545139 2 1 +0.0001 iter: 12 04:48:30 -5.39 -3.23 -536.542818 3 1 +0.0001 iter: 13 04:49:31 -5.40 -3.35 -536.542418 2 1 +0.0001 iter: 14 04:50:33 -5.17 -3.42 -536.542244 3 1 +0.0001 iter: 15 04:51:35 -5.14 -3.43 -536.544224 3 1 +0.0000 iter: 16 04:52:37 -5.13 -3.29 -536.541433 3 1 -0.0000 iter: 17 04:53:38 -4.85 -3.58 -536.540896 2 1 +0.0000 iter: 18 04:54:40 -4.96 -3.71 -536.540535 2 1 -0.0001 iter: 19 04:55:41 -5.36 -3.78 -536.541104 2 1 -0.0000 iter: 20 04:56:43 -5.77 -3.57 -536.540270 2 1 -0.0001 iter: 21 04:57:45 -5.99 -3.84 -536.540190 2 1 -0.0001 iter: 22 04:58:47 -5.89 -3.87 -536.540134 2 1 -0.0001 iter: 23 04:59:48 -6.05 -3.91 -536.540263 2 1 -0.0002 iter: 24 05:00:50 -6.42 -3.88 -536.540180 2 1 -0.0002 iter: 25 05:01:56 -6.38 -3.80 -536.540161 2 1 -0.0002 iter: 26 05:03:01 -6.49 -4.03 -536.540168 2 1 -0.0002 Converged after 26 iterations. Dipole moment: (-55.638699, -41.460994, -0.372030) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000178) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, -0.000003) 3 O ( 0.000000, 0.000000, -0.000003) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, -0.000003) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000018) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000002) 17 O ( 0.000000, 0.000000, -0.000002) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000005) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, 0.000006) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000002) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000010) 38 O ( 0.000000, 0.000000, -0.000002) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000008) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000003) 45 O ( 0.000000, 0.000000, -0.000006) 46 O ( 0.000000, 0.000000, -0.000003) 47 Ru ( 0.000000, 0.000000, -0.000043) 48 Ru ( 0.000000, 0.000000, -0.000018) 49 Ru ( 0.000000, 0.000000, -0.000006) 50 Ru ( 0.000000, 0.000000, 0.000012) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, 0.000005) 53 Ru ( 0.000000, 0.000000, -0.000004) 54 Ru ( 0.000000, 0.000000, 0.000044) 55 Ru ( 0.000000, 0.000000, -0.000032) 56 Ru ( 0.000000, 0.000000, -0.000033) 57 Ru ( 0.000000, 0.000000, -0.000005) 58 Ru ( 0.000000, 0.000000, 0.000009) 59 Ru ( 0.000000, 0.000000, -0.000056) 60 Ru ( 0.000000, 0.000000, 0.000010) 61 Ru ( 0.000000, 0.000000, -0.000015) 62 Ru ( 0.000000, 0.000000, -0.000022) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000051) 67 Ru ( 0.000000, 0.000000, -0.000014) 68 Ru ( 0.000000, 0.000000, 0.000012) 69 O ( 0.000000, 0.000000, 0.000007) 70 O ( 0.000000, 0.000000, -0.000007) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000031) 74 Ni ( 0.000000, 0.000000, 0.000155) 75 O ( 0.000000, 0.000000, -0.000010) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.070902 Potential: -563.977800 External: +0.000000 XC: -398.707120 Entropy (-ST): -0.422422 Local: +25.285062 -------------------------- Free energy: -536.751379 Extrapolated: -536.540168 Dipole-layer corrected work functions: 5.703491, 6.832197 eV Spin contamination: 0.000338 electrons Fermi level: -6.26784 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.37981 0.30124 -6.37982 0.30125 0 347 -6.32035 0.24693 -6.32037 0.24696 0 348 -6.29731 0.21440 -6.29732 0.21442 0 349 -6.24089 0.12280 -6.24088 0.12279 1 346 -6.34706 0.27660 -6.34707 0.27662 1 347 -6.32045 0.24706 -6.32046 0.24708 1 348 -6.25947 0.15274 -6.25949 0.15277 1 349 -6.21314 0.08361 -6.21315 0.08363 No gap Forces in eV/Ang: 0 O -0.00465 0.04801 -0.34604 1 O -0.00240 0.00188 0.48836 2 O -0.46661 -0.02340 -0.68486 3 O 0.46588 -0.01958 -0.68265 4 O -0.00909 -0.01243 0.00689 5 O -0.00393 0.03857 0.40755 6 O 0.01649 0.01734 -0.06573 7 O -0.02286 0.01155 -0.07527 8 O 0.04609 -0.00331 0.00577 9 O -0.01115 -0.02926 -0.04514 10 O -0.01505 -0.02423 -0.00898 11 O -0.00785 -0.03506 0.00939 12 O 0.03251 -0.08805 -0.01303 13 O -0.00998 -0.02435 -0.03224 14 O -0.00374 0.00318 -0.38605 15 O 0.01852 0.01617 0.42668 16 O -0.46889 0.01511 -0.68412 17 O 0.47471 0.01220 -0.68545 18 O -0.01107 0.00477 0.00163 19 O -0.01037 -0.08903 0.31877 20 O -0.02473 -0.03194 -0.04026 21 O 0.02349 -0.02657 -0.04898 22 O 0.02466 -0.02005 0.03387 23 O 0.01086 0.00428 0.03879 24 O -0.00967 -0.00500 0.00199 25 O -0.01454 -0.01036 0.01755 26 O -0.11609 0.10575 -0.03432 27 O 0.02858 0.01070 0.03411 28 O -0.00244 -0.04336 0.06111 29 O -0.00463 -0.04366 -0.33672 30 O -0.00785 -0.00940 0.49375 31 O -0.46065 0.00929 -0.68965 32 O 0.46086 0.00611 -0.68412 33 O -0.01174 -0.00257 -0.03521 34 O -0.00988 0.09577 0.51049 35 O 0.00994 0.00746 -0.05462 36 O -0.01388 0.01133 -0.04060 37 O 0.04170 0.01753 -0.00446 38 O -0.00873 0.00871 0.04004 39 O -0.01912 -0.04565 -0.04857 40 O -0.01943 -0.04652 -0.03617 41 O 0.03968 0.09681 0.03497 42 O 0.02636 0.00970 -0.01753 43 O 0.02817 0.00151 0.00509 44 O -0.00310 0.00199 1.37200 45 O 0.02818 -0.00026 1.36761 46 O -0.00011 -0.00211 1.36720 47 Ru 0.00005 0.01825 1.69773 48 Ru -0.03087 0.03170 -2.31098 49 Ru 0.02729 -0.02221 0.28500 50 Ru 0.01358 0.09225 -0.36827 51 Ru -0.00851 -0.04017 0.02403 52 Ru -0.01901 0.04031 0.02208 53 Ru 0.04920 0.04178 -0.00483 54 Ru -0.02516 -0.05599 -0.13412 55 Ru -0.00347 0.00138 1.75911 56 Ru -0.03060 -0.00521 -2.28361 57 Ru -0.03344 -0.03034 0.39340 58 Ru 0.01660 -0.01981 -0.35064 59 Ru -0.00487 -0.01097 0.03229 60 Ru -0.01692 -0.07442 0.01591 61 Ru -0.00482 0.00114 0.11091 62 Ru 0.00153 -0.02412 1.71030 63 Ru 0.01071 -0.02908 -2.32531 64 Ru 0.03511 0.04784 0.27692 65 Ru 0.01813 -0.09780 -0.38180 66 Ru -0.01133 -0.02605 0.00262 67 Ru -0.02305 0.00819 -0.00674 68 Ru 0.03955 -0.00757 0.00525 69 O 0.06197 0.10292 0.00242 70 O -0.16879 -0.02681 0.06430 71 O 0.03190 -0.00250 0.01268 72 O 0.04835 0.01851 -0.02357 73 Ni 0.02152 0.03577 -0.05173 74 Ni -0.00839 -0.00340 0.06522 75 O 0.03752 0.01368 -0.07340 76 H -0.02929 0.15879 0.02526 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197867 0.001345 20.160085 ( 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 0.005005 -0.045005 23.330512 ( 0.0000, 0.0000, 0.0000) 9 O 3.191794 0.002002 22.719567 ( 0.0000, 0.0000, 0.0000) 10 O 1.235683 1.545376 21.415552 ( 0.0000, 0.0000, 0.0000) 11 O 5.150631 1.546109 21.419753 ( 0.0000, 0.0000, 0.0000) 12 O -0.006797 0.038574 25.771724 ( 0.0000, 0.0000, 0.0000) 13 O 4.441714 1.513332 24.637937 ( 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 3.193980 3.102376 20.170940 ( 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 -0.003985 3.064447 23.391141 ( 0.0000, 0.0000, 0.0000) 23 O 3.202190 3.103504 22.654603 ( 0.0000, 0.0000, 0.0000) 24 O 1.240394 4.648723 21.408819 ( 0.0000, 0.0000, 0.0000) 25 O 5.143894 4.646597 21.412763 ( 0.0000, 0.0000, 0.0000) 26 O -0.062488 3.108443 25.890448 ( 0.0000, 0.0000, 0.0000) 27 O 4.433961 4.727830 24.586109 ( 0.0000, 0.0000, 0.0000) 28 O 1.988191 4.700830 24.606849 ( 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 3.199135 6.217998 20.167979 ( 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 0.001895 6.215275 23.307151 ( 0.0000, 0.0000, 0.0000) 38 O 3.194930 6.218629 22.658138 ( 0.0000, 0.0000, 0.0000) 39 O 1.249142 7.771918 21.403542 ( 0.0000, 0.0000, 0.0000) 40 O 5.133724 7.770897 21.400814 ( 0.0000, 0.0000, 0.0000) 41 O 0.001614 6.242312 25.718078 ( 0.0000, 0.0000, 0.0000) 42 O 4.423868 7.745030 24.583934 ( 0.0000, 0.0000, 0.0000) 43 O 1.972211 7.745775 24.585784 ( 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 -0.005465 -0.015110 21.415996 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191503 1.531281 21.441348 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204961 -0.034414 24.862426 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006247 1.472622 24.641111 ( 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 -0.005558 3.102347 21.443723 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189043 4.678377 21.431039 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226192 3.130401 24.664577 ( 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 -0.007550 6.202629 21.441097 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188623 7.774344 21.453050 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203269 6.215874 24.920498 ( 0.0000, 0.0000, 0.0000) 69 O 3.197163 6.230898 26.598529 ( 0.0000, 0.0000, 0.0000) 70 O 3.267315 3.164758 26.570362 ( 0.0000, 0.0000, 0.0000) 71 O 3.205037 -0.057702 26.554418 ( 0.0000, 0.0000, 0.0000) 72 O 1.976805 1.549927 24.669290 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.003183 7.733997 24.574238 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009584 4.734059 24.578174 ( 0.0000, 0.0000, 1.1000) 75 O 2.286355 3.135859 27.402037 ( 0.0000, 0.0000, 0.0000) 76 H 0.706159 3.094389 26.519139 ( 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 05:05:19 -3.25 +inf -536.951556 3 1 -0.0001 iter: 2 05:06:21 -2.65 -2.27 -542.898261 3 1 -0.0001 iter: 3 05:07:22 -3.00 -1.70 -536.903689 4 1 -0.0001 iter: 4 05:08:24 -3.16 -2.34 -536.552171 3 1 -0.0002 iter: 5 05:09:25 -3.77 -3.30 -536.547586 3 1 -0.0003 iter: 6 05:10:27 -4.64 -3.34 -536.545385 3 1 -0.0003 iter: 7 05:11:28 -5.00 -3.64 -536.543698 2 1 -0.0002 iter: 8 05:12:29 -5.44 -3.81 -536.543547 2 1 -0.0002 iter: 9 05:13:31 -5.79 -3.81 -536.543508 2 1 -0.0003 iter: 10 05:14:33 -5.85 -3.77 -536.543348 2 1 -0.0001 iter: 11 05:15:34 -6.00 -3.86 -536.543253 2 1 -0.0001 iter: 12 05:16:36 -5.95 -3.96 -536.543208 2 1 -0.0001 iter: 13 05:17:38 -5.94 -4.05 -536.543194 2 1 -0.0001 iter: 14 05:18:39 -6.64 -3.96 -536.543214 2 1 -0.0000 iter: 15 05:19:41 -6.45 -4.06 -536.543102 2 1 -0.0000 Converged after 15 iterations. Dipole moment: (-55.738428, -40.952049, -0.371287) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000051) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000002) 3 O ( 0.000000, 0.000000, -0.000002) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000012) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000003) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000004) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000007) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000008) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000032) 48 Ru ( 0.000000, 0.000000, 0.000010) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, 0.000007) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000025) 55 Ru ( 0.000000, 0.000000, -0.000020) 56 Ru ( 0.000000, 0.000000, -0.000007) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, 0.000006) 59 Ru ( 0.000000, 0.000000, -0.000042) 60 Ru ( 0.000000, 0.000000, 0.000007) 61 Ru ( 0.000000, 0.000000, -0.000007) 62 Ru ( 0.000000, 0.000000, -0.000013) 63 Ru ( 0.000000, 0.000000, 0.000018) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000036) 67 Ru ( 0.000000, 0.000000, -0.000011) 68 Ru ( 0.000000, 0.000000, 0.000009) 69 O ( 0.000000, 0.000000, 0.000006) 70 O ( 0.000000, 0.000000, -0.000008) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000021) 74 Ni ( 0.000000, 0.000000, 0.000110) 75 O ( 0.000000, 0.000000, -0.000011) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.537857 Potential: -564.447166 External: +0.000000 XC: -398.697937 Entropy (-ST): -0.422114 Local: +25.275202 -------------------------- Free energy: -536.754159 Extrapolated: -536.543102 Dipole-layer corrected work functions: 5.706446, 6.832900 eV Spin contamination: 0.000267 electrons Fermi level: -6.26967 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.38183 0.30136 -6.38183 0.30136 0 347 -6.32190 0.24658 -6.32190 0.24657 0 348 -6.29884 0.21395 -6.29885 0.21395 0 349 -6.24332 0.12373 -6.24332 0.12373 1 346 -6.34864 0.27637 -6.34864 0.27637 1 347 -6.32204 0.24676 -6.32204 0.24676 1 348 -6.26114 0.15248 -6.26115 0.15250 1 349 -6.21493 0.08357 -6.21493 0.08357 No gap Forces in eV/Ang: 0 O -0.00503 0.04704 -0.34556 1 O -0.00259 0.00133 0.49103 2 O -0.46304 -0.02339 -0.69059 3 O 0.46259 -0.01948 -0.68853 4 O -0.00891 -0.01445 0.01598 5 O -0.00711 0.03410 0.39202 6 O 0.01734 0.01721 -0.06417 7 O -0.02336 0.01094 -0.07624 8 O 0.05930 0.09442 0.04462 9 O -0.01554 -0.03259 -0.06232 10 O -0.00425 -0.02797 -0.01217 11 O -0.01528 -0.04157 0.00582 12 O 0.04522 -0.05937 0.00298 13 O 0.03481 -0.02230 -0.01290 14 O -0.00402 0.00405 -0.38945 15 O 0.01978 0.01594 0.42832 16 O -0.46526 0.01540 -0.68989 17 O 0.47110 0.01224 -0.69118 18 O -0.00923 0.00707 -0.01440 19 O -0.01439 -0.09261 0.33121 20 O -0.02366 -0.03281 -0.04117 21 O 0.02287 -0.02676 -0.05217 22 O 0.03733 -0.03100 0.03344 23 O 0.00065 0.00759 0.12292 24 O 0.00096 -0.00152 0.00201 25 O -0.01301 -0.00686 0.01538 26 O -0.05037 0.10716 0.01195 27 O 0.00771 0.00961 0.02654 28 O -0.02799 -0.03834 0.05567 29 O -0.00541 -0.04544 -0.34107 30 O -0.00818 -0.00831 0.49429 31 O -0.45733 0.00906 -0.69529 32 O 0.45771 0.00595 -0.68959 33 O -0.01633 -0.00445 -0.03170 34 O -0.01217 0.08807 0.51683 35 O 0.01258 0.00839 -0.05954 36 O -0.01618 0.01224 -0.04662 37 O 0.04842 -0.02525 0.05751 38 O -0.01374 -0.01042 0.01415 39 O -0.01222 -0.05798 -0.06254 40 O -0.01256 -0.05608 -0.03745 41 O 0.05186 0.07042 0.03353 42 O 0.03222 0.02654 -0.02904 43 O 0.04151 0.00821 0.00148 44 O -0.00291 0.00236 1.36588 45 O 0.02827 -0.00064 1.36061 46 O -0.00004 -0.00209 1.36275 47 Ru 0.00011 0.01799 1.67838 48 Ru -0.03166 0.03167 -2.32064 49 Ru 0.02852 -0.02519 0.27441 50 Ru 0.01396 0.08976 -0.36317 51 Ru -0.00912 0.00490 0.00150 52 Ru -0.02816 0.00209 0.01306 53 Ru 0.02648 0.02283 0.00850 54 Ru -0.01145 -0.06371 -0.12780 55 Ru -0.00362 0.00153 1.73937 56 Ru -0.03132 -0.00528 -2.29348 57 Ru -0.03307 -0.02851 0.38975 58 Ru 0.01688 -0.02005 -0.34559 59 Ru -0.00294 -0.00893 0.00277 60 Ru -0.02840 -0.00010 0.02298 61 Ru 0.01083 0.01910 -0.05222 62 Ru 0.00169 -0.02404 1.69093 63 Ru 0.01093 -0.02905 -2.33469 64 Ru 0.03585 0.04855 0.26670 65 Ru 0.01857 -0.09400 -0.38353 66 Ru -0.01330 -0.04534 -0.03374 67 Ru -0.02573 -0.01826 -0.03458 68 Ru 0.01228 -0.03592 -0.00508 69 O 0.06391 0.12403 0.00250 70 O -0.41959 -0.02405 0.27234 71 O 0.03075 0.01162 -0.00850 72 O -0.00072 -0.00149 -0.00026 73 Ni 0.03184 0.01549 -0.02745 74 Ni 0.00561 0.03093 0.02712 75 O 0.19725 0.00988 -0.29355 76 H -0.06220 0.17688 0.00432 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195924 -0.004132 20.158863 ( 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 0.014318 -0.049635 23.327831 ( 0.0000, 0.0000, 0.0000) 9 O 3.188684 -0.003781 22.712429 ( 0.0000, 0.0000, 0.0000) 10 O 1.231894 1.538997 21.413232 ( 0.0000, 0.0000, 0.0000) 11 O 5.150008 1.537386 21.419966 ( 0.0000, 0.0000, 0.0000) 12 O -0.000213 0.022032 25.760665 ( 0.0000, 0.0000, 0.0000) 13 O 4.440995 1.509212 24.620658 ( 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 3.191657 3.102994 20.168817 ( 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 0.001376 3.061807 23.400115 ( 0.0000, 0.0000, 0.0000) 23 O 3.203960 3.105198 22.653799 ( 0.0000, 0.0000, 0.0000) 24 O 1.237921 4.648035 21.408923 ( 0.0000, 0.0000, 0.0000) 25 O 5.141586 4.645250 21.415201 ( 0.0000, 0.0000, 0.0000) 26 O -0.079295 3.126017 25.898412 ( 0.0000, 0.0000, 0.0000) 27 O 4.439075 4.728474 24.590329 ( 0.0000, 0.0000, 0.0000) 28 O 1.992488 4.692736 24.619319 ( 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 3.197037 6.220754 20.160536 ( 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 0.010179 6.213388 23.308551 ( 0.0000, 0.0000, 0.0000) 38 O 3.192647 6.219574 22.666440 ( 0.0000, 0.0000, 0.0000) 39 O 1.247159 7.761006 21.390904 ( 0.0000, 0.0000, 0.0000) 40 O 5.128269 7.760501 21.391034 ( 0.0000, 0.0000, 0.0000) 41 O 0.009612 6.260875 25.727591 ( 0.0000, 0.0000, 0.0000) 42 O 4.428586 7.749425 24.581488 ( 0.0000, 0.0000, 0.0000) 43 O 1.978167 7.748188 24.589524 ( 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 -0.007840 -0.023543 21.412515 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188350 1.531793 21.438307 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211489 -0.028720 24.867162 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010633 1.469287 24.634423 ( 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 -0.007339 3.099294 21.451723 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185897 4.676428 21.429215 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226541 3.130850 24.682667 ( 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 -0.010774 6.198114 21.439947 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.183672 7.772871 21.454353 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211604 6.217396 24.919727 ( 0.0000, 0.0000, 0.0000) 69 O 3.210479 6.254335 26.598204 ( 0.0000, 0.0000, 0.0000) 70 O 3.229374 3.153511 26.564532 ( 0.0000, 0.0000, 0.0000) 71 O 3.210589 -0.058963 26.559757 ( 0.0000, 0.0000, 0.0000) 72 O 1.987793 1.554166 24.663024 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.007350 7.734439 24.562448 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012557 4.733534 24.593461 ( 0.0000, 0.0000, 1.1000) 75 O 2.273257 3.136565 27.417059 ( 0.0000, 0.0000, 0.0000) 76 H 0.699208 3.133157 26.519241 ( 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 05:21:59 -1.71 +inf -536.674191 3 1 -0.0000 iter: 2 05:23:01 -2.52 -2.61 -536.917063 3 1 +0.0001 iter: 3 05:24:03 -3.00 -2.29 -536.710050 3 1 -0.0000 iter: 4 05:25:04 -3.26 -2.51 -536.563035 3 1 +0.0000 iter: 5 05:26:05 -3.65 -3.02 -536.558098 3 1 +0.0000 iter: 6 05:27:07 -3.86 -3.03 -536.549730 3 1 +0.0000 iter: 7 05:28:08 -3.73 -3.10 -536.545692 2 1 +0.0001 iter: 8 05:29:10 -4.08 -3.10 -536.547689 3 1 -0.0000 iter: 9 05:30:11 -4.27 -3.06 -536.542808 2 1 -0.0001 iter: 10 05:31:13 -4.37 -3.25 -536.542205 2 1 -0.0001 iter: 11 05:32:15 -4.51 -3.30 -536.541892 2 1 -0.0001 iter: 12 05:33:16 -5.27 -3.32 -536.542642 3 1 -0.0001 iter: 13 05:34:17 -4.91 -3.29 -536.541348 3 1 -0.0001 iter: 14 05:35:19 -4.76 -3.41 -536.540999 2 1 -0.0001 iter: 15 05:36:20 -4.83 -3.49 -536.540686 2 1 -0.0001 iter: 16 05:37:23 -4.75 -3.54 -536.552086 3 1 -0.0001 iter: 17 05:38:24 -5.00 -3.05 -536.540109 3 1 -0.0001 iter: 18 05:39:26 -5.24 -3.71 -536.539969 2 1 -0.0000 iter: 19 05:40:27 -5.23 -3.84 -536.539945 2 1 -0.0001 iter: 20 05:41:29 -5.42 -3.88 -536.540263 2 1 -0.0001 iter: 21 05:42:30 -6.03 -3.74 -536.539931 2 1 -0.0001 iter: 22 05:43:32 -5.95 -3.87 -536.539927 2 1 -0.0001 iter: 23 05:44:34 -5.89 -3.99 -536.539912 2 1 -0.0001 iter: 24 05:45:35 -6.02 -4.03 -536.540014 2 1 -0.0001 Converged after 24 iterations. Dipole moment: (-56.891195, -38.184488, -0.366647) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000080) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000002) 3 O ( 0.000000, 0.000000, -0.000002) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000006) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000002) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000004) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000005) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000004) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000033) 48 Ru ( 0.000000, 0.000000, 0.000009) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000005) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000008) 55 Ru ( 0.000000, 0.000000, -0.000017) 56 Ru ( 0.000000, 0.000000, -0.000027) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, 0.000005) 59 Ru ( 0.000000, 0.000000, -0.000024) 60 Ru ( 0.000000, 0.000000, 0.000004) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, -0.000015) 63 Ru ( 0.000000, 0.000000, 0.000024) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, -0.000024) 67 Ru ( 0.000000, 0.000000, -0.000007) 68 Ru ( 0.000000, 0.000000, 0.000007) 69 O ( 0.000000, 0.000000, 0.000004) 70 O ( 0.000000, 0.000000, -0.000008) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000008) 74 Ni ( 0.000000, 0.000000, 0.000067) 75 O ( 0.000000, 0.000000, -0.000012) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +399.856960 Potential: -562.978128 External: +0.000000 XC: -398.489364 Entropy (-ST): -0.424112 Local: +25.282575 -------------------------- Free energy: -536.752070 Extrapolated: -536.540014 Dipole-layer corrected work functions: 5.703855, 6.816230 eV Spin contamination: 0.000187 electrons Fermi level: -6.26004 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.37251 0.30153 -6.37251 0.30153 0 347 -6.31479 0.24977 -6.31479 0.24977 0 348 -6.28606 0.20907 -6.28606 0.20908 0 349 -6.23418 0.12449 -6.23417 0.12449 1 346 -6.33510 0.27259 -6.33511 0.27259 1 347 -6.31111 0.24508 -6.31111 0.24508 1 348 -6.25179 0.15294 -6.25180 0.15296 1 349 -6.20622 0.08473 -6.20622 0.08473 No gap Forces in eV/Ang: 0 O -0.00565 0.04560 -0.34319 1 O -0.00285 -0.00173 0.48610 2 O -0.45871 -0.02219 -0.68856 3 O 0.46007 -0.01833 -0.68591 4 O 0.01119 0.09555 0.08298 5 O -0.01681 0.01024 0.33776 6 O 0.01335 0.01505 -0.05406 7 O -0.02092 0.00715 -0.07350 8 O -0.00375 0.11845 -0.05516 9 O 0.00642 0.04657 -0.00323 10 O 0.02671 0.05524 0.02493 11 O -0.04469 0.07896 0.04660 12 O 0.02601 0.23510 0.03220 13 O 0.20450 0.07387 0.15786 14 O -0.00532 0.00046 -0.38778 15 O 0.02293 0.01311 0.43160 16 O -0.46136 0.01506 -0.68911 17 O 0.46813 0.01187 -0.68960 18 O 0.01513 -0.01363 0.01525 19 O -0.02717 -0.10140 0.40471 20 O -0.01913 -0.03417 -0.04066 21 O 0.01808 -0.02783 -0.05939 22 O 0.00209 0.01573 -0.06102 23 O 0.00090 -0.04227 0.31464 24 O 0.02119 -0.03972 0.01073 25 O -0.00853 -0.04158 0.02000 26 O 0.20737 -0.32768 -0.00069 27 O -0.02686 0.00160 -0.00439 28 O -0.09500 0.23174 0.00702 29 O -0.00609 -0.05242 -0.34180 30 O -0.00803 -0.00083 0.49748 31 O -0.45548 0.00797 -0.69470 32 O 0.45626 0.00487 -0.68704 33 O -0.00293 -0.12272 0.17692 34 O -0.02360 0.05561 0.48673 35 O 0.01818 0.01139 -0.07030 36 O -0.02336 0.01582 -0.06109 37 O 0.02157 -0.14564 0.09000 38 O -0.01870 -0.08182 -0.14337 39 O -0.02582 0.04680 0.06327 40 O 0.09069 0.04625 0.11333 41 O 0.01889 -0.13097 -0.12686 42 O 0.03140 0.02667 -0.04055 43 O 0.07952 0.02461 -0.02457 44 O -0.00364 0.00295 1.37177 45 O 0.03317 -0.00122 1.36479 46 O -0.00130 -0.00209 1.36974 47 Ru -0.00015 0.01793 1.68211 48 Ru -0.03762 0.03075 -2.30848 49 Ru 0.03381 -0.03832 0.27434 50 Ru 0.01982 0.10901 -0.34805 51 Ru -0.01831 0.01873 0.00815 52 Ru -0.03873 -0.05229 0.05061 53 Ru -0.02123 -0.07365 0.02893 54 Ru 0.01655 -0.00924 0.10690 55 Ru -0.00461 0.00141 1.74170 56 Ru -0.03695 -0.00748 -2.28781 57 Ru -0.03852 -0.02129 0.37457 58 Ru 0.02064 -0.02161 -0.32779 59 Ru -0.01688 -0.03296 -0.07426 60 Ru -0.03605 0.15050 0.08343 61 Ru 0.11278 0.01723 -0.50990 62 Ru 0.00131 -0.02405 1.69589 63 Ru 0.01234 -0.02644 -2.31994 64 Ru 0.03985 0.04930 0.22699 65 Ru 0.02519 -0.08858 -0.38187 66 Ru -0.03759 -0.08432 -0.02781 67 Ru -0.02338 -0.13420 -0.07141 68 Ru -0.06349 -0.00571 0.01452 69 O 0.00952 -0.03308 -0.01936 70 O -0.01822 -0.04415 0.49269 71 O 0.02489 0.05510 -0.09915 72 O -0.29841 -0.15845 0.07324 73 Ni 0.05294 -0.00249 0.14503 74 Ni -0.00902 0.14129 -0.07431 75 O 0.06131 0.00591 -0.16552 76 H -0.20056 0.07758 -0.04117 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196985 -0.000618 20.160155 ( 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 0.009525 -0.046215 23.329147 ( 0.0000, 0.0000, 0.0000) 9 O 3.190392 -0.000523 22.715979 ( 0.0000, 0.0000, 0.0000) 10 O 1.234024 1.542662 21.414594 ( 0.0000, 0.0000, 0.0000) 11 O 5.150014 1.542395 21.420243 ( 0.0000, 0.0000, 0.0000) 12 O -0.003422 0.031724 25.767145 ( 0.0000, 0.0000, 0.0000) 13 O 4.442233 1.511846 24.631104 ( 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 3.192941 3.102622 20.170176 ( 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 -0.001377 3.063226 23.394995 ( 0.0000, 0.0000, 0.0000) 23 O 3.203097 3.103984 22.656790 ( 0.0000, 0.0000, 0.0000) 24 O 1.239331 4.648116 21.408958 ( 0.0000, 0.0000, 0.0000) 25 O 5.142681 4.645624 21.414153 ( 0.0000, 0.0000, 0.0000) 26 O -0.069990 3.115112 25.892951 ( 0.0000, 0.0000, 0.0000) 27 O 4.436298 4.728114 24.588293 ( 0.0000, 0.0000, 0.0000) 28 O 1.989437 4.698121 24.612921 ( 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 3.198063 6.218449 20.165408 ( 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 0.006085 6.213949 23.308031 ( 0.0000, 0.0000, 0.0000) 38 O 3.193749 6.218675 22.661302 ( 0.0000, 0.0000, 0.0000) 39 O 1.247856 7.766947 21.397914 ( 0.0000, 0.0000, 0.0000) 40 O 5.131725 7.766138 21.396875 ( 0.0000, 0.0000, 0.0000) 41 O 0.005634 6.250802 25.721891 ( 0.0000, 0.0000, 0.0000) 42 O 4.426382 7.747113 24.582396 ( 0.0000, 0.0000, 0.0000) 43 O 1.975641 7.746913 24.587273 ( 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 -0.006696 -0.019226 21.414928 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189709 1.531814 21.440662 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208249 -0.031831 24.864534 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007961 1.470830 24.637467 ( 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 -0.006481 3.100703 21.447233 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187306 4.677333 21.430950 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226687 3.130581 24.671974 ( 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 -0.009289 6.199965 21.440632 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186086 7.773032 21.453175 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.207022 6.216620 24.920246 ( 0.0000, 0.0000, 0.0000) 69 O 3.203687 6.241976 26.598411 ( 0.0000, 0.0000, 0.0000) 70 O 3.250444 3.159293 26.569189 ( 0.0000, 0.0000, 0.0000) 71 O 3.207971 -0.057933 26.556282 ( 0.0000, 0.0000, 0.0000) 72 O 1.980564 1.551094 24.666702 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.005523 7.734654 24.569275 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.010655 4.734343 24.585221 ( 0.0000, 0.0000, 1.1000) 75 O 2.280509 3.136512 27.408175 ( 0.0000, 0.0000, 0.0000) 76 H 0.701677 3.113356 26.519263 ( 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 05:47:53 -2.14 +inf -538.992287 2 1 -0.0001 iter: 2 05:48:54 -1.75 -1.86 -580.624363 36 1 +0.0000 iter: 3 05:49:56 -2.12 -1.32 -538.307716 34 1 -0.0000 iter: 4 05:50:57 -2.56 -2.03 -536.736756 4 1 -0.0000 iter: 5 05:51:58 -2.77 -2.52 -536.616226 3 1 -0.0000 iter: 6 05:53:00 -3.65 -2.70 -536.568623 3 1 -0.0000 iter: 7 05:54:01 -4.34 -3.07 -536.563405 3 1 -0.0000 iter: 8 05:55:02 -4.45 -3.17 -536.561833 3 1 -0.0000 iter: 9 05:56:04 -4.62 -3.11 -536.558908 3 1 -0.0000 iter: 10 05:57:05 -4.62 -3.16 -536.553804 2 1 -0.0001 iter: 11 05:58:07 -4.69 -3.38 -536.553270 2 1 -0.0001 iter: 12 05:59:08 -4.73 -3.38 -536.552370 3 1 -0.0001 iter: 13 06:00:10 -4.81 -3.46 -536.552663 2 1 -0.0001 iter: 14 06:01:11 -4.94 -3.45 -536.552214 3 1 -0.0001 iter: 15 06:02:13 -5.08 -3.54 -536.552280 2 1 -0.0001 iter: 16 06:03:15 -5.31 -3.62 -536.552343 2 1 -0.0001 iter: 17 06:04:16 -5.57 -3.64 -536.552463 2 1 -0.0001 iter: 18 06:05:17 -5.65 -3.68 -536.552314 2 1 -0.0001 iter: 19 06:06:19 -5.56 -3.77 -536.552244 2 1 -0.0001 iter: 20 06:07:20 -5.61 -3.90 -536.552091 2 1 -0.0001 iter: 21 06:08:22 -5.71 -3.93 -536.552153 2 1 -0.0001 iter: 22 06:09:24 -5.82 -3.86 -536.551893 2 1 -0.0001 iter: 23 06:10:26 -5.85 -4.00 -536.551846 2 1 -0.0001 iter: 24 06:11:27 -5.74 -3.99 -536.551735 2 1 -0.0001 iter: 25 06:12:28 -5.91 -4.03 -536.551756 2 1 -0.0001 iter: 26 06:13:29 -6.06 -4.00 -536.551671 2 1 -0.0001 iter: 27 06:14:31 -6.22 -4.02 -536.551668 2 1 -0.0001 Converged after 27 iterations. Dipole moment: (-56.340709, -39.917174, -0.367856) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000109) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, -0.000007) 46 O ( 0.000000, 0.000000, -0.000004) 47 Ru ( 0.000000, 0.000000, -0.000023) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000013) 55 Ru ( 0.000000, 0.000000, -0.000007) 56 Ru ( 0.000000, 0.000000, -0.000054) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000009) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, 0.000014) 62 Ru ( 0.000000, 0.000000, -0.000008) 63 Ru ( 0.000000, 0.000000, 0.000021) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000012) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, -0.000010) 71 O ( 0.000000, 0.000000, 0.000002) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000004) 74 Ni ( 0.000000, 0.000000, 0.000032) 75 O ( 0.000000, 0.000000, -0.000016) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.639646 Potential: -563.625847 External: +0.000000 XC: -398.632866 Entropy (-ST): -0.423080 Local: +25.278938 -------------------------- Free energy: -536.763208 Extrapolated: -536.551668 Dipole-layer corrected work functions: 5.703749, 6.819792 eV Spin contamination: 0.000115 electrons Fermi level: -6.26177 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.37487 0.30190 -6.37488 0.30190 0 347 -6.31485 0.24767 -6.31486 0.24768 0 348 -6.28963 0.21194 -6.28964 0.21194 0 349 -6.23629 0.12510 -6.23629 0.12510 1 346 -6.33872 0.27444 -6.33873 0.27445 1 347 -6.31379 0.24631 -6.31379 0.24631 1 348 -6.25290 0.15192 -6.25291 0.15194 1 349 -6.20733 0.08395 -6.20734 0.08395 No gap Forces in eV/Ang: 0 O -0.00591 0.04455 -0.34043 1 O -0.00296 0.00006 0.48977 2 O -0.46039 -0.02295 -0.68556 3 O 0.46079 -0.01916 -0.68355 4 O -0.00630 -0.00539 0.02753 5 O -0.01065 0.02237 0.39411 6 O 0.01605 0.01698 -0.06060 7 O -0.02355 0.01031 -0.07488 8 O 0.05522 0.06190 0.05530 9 O -0.01291 -0.03200 -0.06902 10 O 0.00047 -0.01404 -0.00167 11 O -0.01903 -0.03365 0.02472 12 O 0.04745 -0.05181 -0.03118 13 O 0.04313 -0.04860 0.01441 14 O -0.00483 0.00074 -0.37975 15 O 0.02026 0.01448 0.43112 16 O -0.46310 0.01521 -0.68546 17 O 0.46945 0.01226 -0.68658 18 O -0.00958 0.00895 0.00430 19 O -0.01879 -0.09821 0.33567 20 O -0.02197 -0.03292 -0.04025 21 O 0.02051 -0.02722 -0.05361 22 O 0.03325 -0.04621 0.00446 23 O 0.00783 0.01219 0.08477 24 O 0.00035 -0.01098 0.00972 25 O -0.00989 -0.01267 0.02777 26 O 0.04452 0.25939 0.04113 27 O -0.00616 0.02803 0.05502 28 O -0.01597 -0.02327 0.08071 29 O -0.00554 -0.04671 -0.33518 30 O -0.00814 -0.00496 0.49186 31 O -0.45580 0.00867 -0.69107 32 O 0.45638 0.00552 -0.68454 33 O -0.01797 -0.02208 -0.02781 34 O -0.01532 0.07542 0.51344 35 O 0.01118 0.00788 -0.05651 36 O -0.01629 0.01205 -0.04453 37 O 0.05077 0.02520 0.06716 38 O -0.01792 -0.01579 0.01956 39 O -0.01033 -0.06872 -0.05373 40 O 0.00350 -0.06193 -0.00787 41 O 0.03888 0.03267 0.05261 42 O 0.04202 0.02759 -0.02477 43 O 0.03635 0.00839 -0.00777 44 O -0.00332 0.00240 1.35758 45 O 0.03021 -0.00084 1.35215 46 O -0.00037 -0.00185 1.35349 47 Ru 0.00009 0.01823 1.69914 48 Ru -0.03415 0.03093 -2.31297 49 Ru 0.02998 -0.03493 0.28590 50 Ru 0.01840 0.10394 -0.35641 51 Ru -0.00236 0.05917 -0.03406 52 Ru -0.02910 -0.01057 0.03853 53 Ru 0.01366 -0.00557 -0.03226 54 Ru -0.01018 -0.06888 -0.15636 55 Ru -0.00389 0.00145 1.75953 56 Ru -0.03389 -0.00578 -2.28965 57 Ru -0.03702 -0.02360 0.38681 58 Ru 0.02027 -0.02634 -0.34003 59 Ru 0.00406 -0.01264 -0.03033 60 Ru -0.02750 -0.01485 0.04945 61 Ru -0.03355 0.01083 -0.09651 62 Ru 0.00145 -0.02433 1.71281 63 Ru 0.01146 -0.02809 -2.32594 64 Ru 0.03609 0.05165 0.28018 65 Ru 0.02355 -0.09456 -0.37466 66 Ru -0.00460 -0.03872 -0.04820 67 Ru -0.01929 -0.00688 -0.05709 68 Ru -0.00681 0.00836 -0.00392 69 O 0.06653 0.13720 0.00654 70 O -0.25743 -0.05575 0.22106 71 O 0.03613 0.00433 0.00095 72 O -0.01202 -0.02515 0.02709 73 Ni 0.04640 0.03348 0.05421 74 Ni 0.00103 0.02819 0.00962 75 O 0.11318 0.00414 -0.29497 76 H -0.10731 0.12888 -0.01332 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196633 -0.001254 20.160492 ( 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 0.011515 -0.046667 23.328726 ( 0.0000, 0.0000, 0.0000) 9 O 3.189831 -0.001552 22.714281 ( 0.0000, 0.0000, 0.0000) 10 O 1.233386 1.541670 21.414313 ( 0.0000, 0.0000, 0.0000) 11 O 5.149621 1.540922 21.420754 ( 0.0000, 0.0000, 0.0000) 12 O -0.001840 0.028985 25.765048 ( 0.0000, 0.0000, 0.0000) 13 O 4.442718 1.511065 24.628772 ( 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 3.192500 3.102747 20.170096 ( 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 -0.000246 3.062544 23.396314 ( 0.0000, 0.0000, 0.0000) 23 O 3.203584 3.104141 22.658194 ( 0.0000, 0.0000, 0.0000) 24 O 1.238891 4.647681 21.409125 ( 0.0000, 0.0000, 0.0000) 25 O 5.142163 4.645047 21.414958 ( 0.0000, 0.0000, 0.0000) 26 O -0.072274 3.119169 25.893839 ( 0.0000, 0.0000, 0.0000) 27 O 4.437114 4.728391 24.589593 ( 0.0000, 0.0000, 0.0000) 28 O 1.989873 4.697308 24.615878 ( 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 3.197543 6.218278 20.164542 ( 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 0.008025 6.213810 23.308555 ( 0.0000, 0.0000, 0.0000) 38 O 3.193168 6.218519 22.662512 ( 0.0000, 0.0000, 0.0000) 39 O 1.247217 7.764660 21.395602 ( 0.0000, 0.0000, 0.0000) 40 O 5.131180 7.763991 21.395632 ( 0.0000, 0.0000, 0.0000) 41 O 0.007340 6.254138 25.723637 ( 0.0000, 0.0000, 0.0000) 42 O 4.427670 7.748027 24.581640 ( 0.0000, 0.0000, 0.0000) 43 O 1.977294 7.747392 24.587744 ( 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 -0.007196 -0.020484 21.414190 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188828 1.531956 21.440792 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209573 -0.031003 24.865043 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008707 1.470121 24.635478 ( 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 -0.006831 3.099894 21.448385 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186485 4.676756 21.431361 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226368 3.130489 24.674746 ( 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 -0.010016 6.198745 21.440313 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184987 7.772386 21.452877 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.208422 6.217516 24.920089 ( 0.0000, 0.0000, 0.0000) 69 O 3.206641 6.247024 26.598462 ( 0.0000, 0.0000, 0.0000) 70 O 3.244155 3.156557 26.569039 ( 0.0000, 0.0000, 0.0000) 71 O 3.209398 -0.058009 26.556989 ( 0.0000, 0.0000, 0.0000) 72 O 1.981803 1.551158 24.665961 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.006799 7.735233 24.568069 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011015 4.734483 24.588089 ( 0.0000, 0.0000, 1.1000) 75 O 2.278053 3.136878 27.409771 ( 0.0000, 0.0000, 0.0000) 76 H 0.699015 3.121354 26.519205 ( 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 06:16:49 -3.19 +inf -536.558078 3 1 -0.0002 iter: 2 06:17:51 -4.03 -3.27 -536.573500 3 1 -0.0002 iter: 3 06:18:52 -4.52 -2.96 -536.554629 3 1 -0.0002 iter: 4 06:19:54 -4.96 -3.61 -536.554503 2 1 -0.0002 iter: 5 06:20:56 -5.14 -3.67 -536.554166 3 1 -0.0000 iter: 6 06:21:57 -5.55 -3.75 -536.554132 2 1 -0.0000 iter: 7 06:22:59 -5.71 -3.86 -536.554191 2 1 -0.0001 iter: 8 06:24:00 -5.75 -3.76 -536.554058 2 1 -0.0001 iter: 9 06:25:02 -6.01 -4.00 -536.553979 2 1 -0.0001 iter: 10 06:26:04 -6.10 -4.02 -536.553950 2 1 -0.0001 Converged after 10 iterations. Dipole moment: (-56.677185, -39.509950, -0.367246) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000058) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000002) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000020) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, -0.000011) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000012) 60 Ru ( 0.000000, 0.000000, 0.000003) 61 Ru ( 0.000000, 0.000000, 0.000009) 62 Ru ( 0.000000, 0.000000, -0.000011) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, -0.000012) 67 Ru ( 0.000000, 0.000000, -0.000005) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, -0.000008) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000002) 74 Ni ( 0.000000, 0.000000, 0.000035) 75 O ( 0.000000, 0.000000, -0.000012) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.831932 Potential: -563.831667 External: +0.000000 XC: -398.643000 Entropy (-ST): -0.422557 Local: +25.300064 -------------------------- Free energy: -536.765229 Extrapolated: -536.553950 Dipole-layer corrected work functions: 5.705241, 6.819434 eV Spin contamination: 0.000088 electrons Fermi level: -6.26234 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.37545 0.30190 -6.37545 0.30190 0 347 -6.31642 0.24894 -6.31642 0.24894 0 348 -6.28947 0.21081 -6.28948 0.21082 0 349 -6.23601 0.12377 -6.23601 0.12377 1 346 -6.33898 0.27414 -6.33899 0.27415 1 347 -6.31467 0.24671 -6.31468 0.24672 1 348 -6.25414 0.15303 -6.25414 0.15304 1 349 -6.20797 0.08404 -6.20797 0.08404 No gap Forces in eV/Ang: 0 O -0.00622 0.04282 -0.34605 1 O -0.00346 -0.00080 0.49005 2 O -0.46015 -0.02241 -0.69067 3 O 0.46097 -0.01851 -0.68863 4 O -0.00475 0.02270 0.04608 5 O -0.01493 0.01674 0.38171 6 O 0.01449 0.01617 -0.05650 7 O -0.02192 0.00922 -0.07370 8 O 0.05825 0.09686 0.02163 9 O -0.01414 -0.00573 -0.07912 10 O 0.01239 0.00539 0.00027 11 O -0.02951 -0.01333 0.03446 12 O 0.06140 0.00982 -0.02916 13 O 0.10382 -0.02124 0.03865 14 O -0.00522 0.00085 -0.38881 15 O 0.02105 0.01405 0.43167 16 O -0.46263 0.01503 -0.69089 17 O 0.46919 0.01184 -0.69184 18 O -0.00630 0.00108 0.00721 19 O -0.02380 -0.10281 0.35615 20 O -0.02158 -0.03365 -0.04068 21 O 0.02030 -0.02793 -0.05703 22 O 0.03413 -0.06737 -0.01147 23 O 0.00771 0.00231 0.19652 24 O 0.00966 -0.02456 0.01436 25 O -0.01010 -0.02066 0.03835 26 O 0.09214 0.21126 0.06750 27 O 0.01154 0.03130 0.03876 28 O -0.05261 0.04576 0.07585 29 O -0.00635 -0.04815 -0.34327 30 O -0.00847 -0.00333 0.49435 31 O -0.45582 0.00833 -0.69607 32 O 0.45674 0.00524 -0.68918 33 O -0.01946 -0.04935 0.03461 34 O -0.01893 0.06184 0.50960 35 O 0.01362 0.00959 -0.06128 36 O -0.01854 0.01408 -0.05170 37 O 0.05298 -0.04907 0.09707 38 O -0.02430 -0.04517 -0.02716 39 O -0.01629 -0.06100 -0.03996 40 O 0.03333 -0.05848 0.02572 41 O 0.04022 -0.00467 0.00028 42 O 0.04837 0.03570 -0.04385 43 O 0.07888 0.00739 -0.01639 44 O -0.00327 0.00283 1.37042 45 O 0.03075 -0.00115 1.36426 46 O -0.00042 -0.00192 1.36783 47 Ru 0.00012 0.01776 1.67635 48 Ru -0.03499 0.03065 -2.31108 49 Ru 0.03317 -0.03048 0.28153 50 Ru 0.01906 0.10321 -0.35219 51 Ru -0.00813 0.04725 -0.01710 52 Ru -0.01826 -0.03264 0.02806 53 Ru -0.00930 -0.03676 0.00186 54 Ru 0.00474 -0.02166 -0.00787 55 Ru -0.00413 0.00156 1.73635 56 Ru -0.03509 -0.00574 -2.28854 57 Ru -0.03565 -0.02281 0.38949 58 Ru 0.02013 -0.02632 -0.33652 59 Ru -0.00756 -0.00536 -0.04659 60 Ru -0.01769 0.06335 0.05151 61 Ru 0.05614 0.02634 -0.25796 62 Ru 0.00156 -0.02398 1.68989 63 Ru 0.01184 -0.02782 -2.32202 64 Ru 0.03818 0.04494 0.25651 65 Ru 0.02414 -0.09209 -0.37978 66 Ru -0.01267 -0.03345 -0.02121 67 Ru -0.00879 -0.04266 -0.04012 68 Ru -0.03703 -0.02832 0.00641 69 O 0.07028 0.12561 0.00424 70 O -0.26195 -0.05719 0.33431 71 O 0.04681 0.02342 -0.03202 72 O -0.09338 -0.06274 0.03719 73 Ni 0.04755 0.00316 0.06759 74 Ni 0.00430 0.07411 -0.03462 75 O 0.11305 -0.00498 -0.25280 76 H -0.11074 0.15484 0.00947 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195064 -0.002981 20.163045 ( 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 0.020979 -0.048351 23.325638 ( 0.0000, 0.0000, 0.0000) 9 O 3.187230 -0.005411 22.705744 ( 0.0000, 0.0000, 0.0000) 10 O 1.230843 1.537942 21.413242 ( 0.0000, 0.0000, 0.0000) 11 O 5.147316 1.534868 21.423938 ( 0.0000, 0.0000, 0.0000) 12 O 0.006144 0.017877 25.755093 ( 0.0000, 0.0000, 0.0000) 13 O 4.447107 1.507785 24.619420 ( 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 3.190510 3.103098 20.170330 ( 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 0.004989 3.058231 23.401620 ( 0.0000, 0.0000, 0.0000) 23 O 3.206086 3.104512 22.668527 ( 0.0000, 0.0000, 0.0000) 24 O 1.237097 4.644941 21.410231 ( 0.0000, 0.0000, 0.0000) 25 O 5.139719 4.641858 21.419454 ( 0.0000, 0.0000, 0.0000) 26 O -0.081192 3.139058 25.898118 ( 0.0000, 0.0000, 0.0000) 27 O 4.441625 4.730275 24.595766 ( 0.0000, 0.0000, 0.0000) 28 O 1.990655 4.696047 24.630173 ( 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 3.194995 6.216115 20.162723 ( 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 0.017315 6.211724 23.311756 ( 0.0000, 0.0000, 0.0000) 38 O 3.190186 6.216751 22.666754 ( 0.0000, 0.0000, 0.0000) 39 O 1.243851 7.754003 21.385460 ( 0.0000, 0.0000, 0.0000) 40 O 5.129951 7.753858 21.391528 ( 0.0000, 0.0000, 0.0000) 41 O 0.015266 6.268503 25.730204 ( 0.0000, 0.0000, 0.0000) 42 O 4.434203 7.752466 24.577383 ( 0.0000, 0.0000, 0.0000) 43 O 1.986615 7.749462 24.589397 ( 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 -0.009666 -0.026327 21.411165 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185055 1.532058 21.441682 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.215035 -0.028369 24.867913 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012429 1.468496 24.630035 ( 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 -0.008804 3.096322 21.452889 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.183010 4.675886 21.433849 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227090 3.130222 24.683072 ( 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 -0.013589 6.193341 21.439894 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180292 7.768412 21.451838 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.213775 6.221230 24.919672 ( 0.0000, 0.0000, 0.0000) 69 O 3.220806 6.270613 26.598767 ( 0.0000, 0.0000, 0.0000) 70 O 3.217384 3.143554 26.571555 ( 0.0000, 0.0000, 0.0000) 71 O 3.216709 -0.057828 26.559151 ( 0.0000, 0.0000, 0.0000) 72 O 1.984877 1.549825 24.663133 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.013068 7.737532 24.563942 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012557 4.736541 24.599867 ( 0.0000, 0.0000, 1.1000) 75 O 2.265819 3.138316 27.417768 ( 0.0000, 0.0000, 0.0000) 76 H 0.686168 3.159223 26.520137 ( 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 06:28:23 -1.90 +inf -537.583282 2 1 -0.0000 iter: 2 06:29:24 -2.11 -2.08 -551.091259 4 1 -0.0000 iter: 3 06:30:26 -2.56 -1.54 -537.313626 4 1 -0.0000 iter: 4 06:31:28 -2.88 -2.19 -536.631929 3 1 -0.0000 iter: 5 06:32:29 -3.25 -2.71 -536.569778 3 1 -0.0000 iter: 6 06:33:31 -4.06 -3.01 -536.565943 3 1 -0.0000 iter: 7 06:34:33 -4.07 -3.11 -536.561317 2 1 -0.0000 iter: 8 06:35:35 -4.18 -3.08 -536.557816 3 1 -0.0000 iter: 9 06:36:37 -4.38 -3.20 -536.555882 2 1 -0.0000 iter: 10 06:37:38 -4.60 -3.30 -536.555294 2 1 -0.0000 iter: 11 06:38:40 -4.67 -3.34 -536.554466 2 1 -0.0000 iter: 12 06:39:41 -4.80 -3.41 -536.554665 2 1 -0.0000 iter: 13 06:40:43 -4.78 -3.39 -536.553826 2 1 -0.0000 iter: 14 06:41:45 -4.96 -3.50 -536.553722 2 1 -0.0000 iter: 15 06:42:47 -5.08 -3.56 -536.553465 2 1 -0.0000 iter: 16 06:43:48 -5.19 -3.61 -536.553479 2 1 -0.0000 iter: 17 06:44:49 -5.42 -3.67 -536.553277 2 1 -0.0000 iter: 18 06:45:51 -5.45 -3.72 -536.553244 2 1 -0.0000 iter: 19 06:46:52 -5.56 -3.83 -536.553145 2 1 -0.0000 iter: 20 06:47:54 -5.59 -3.84 -536.553202 2 1 -0.0000 iter: 21 06:48:56 -5.71 -3.85 -536.553083 2 1 -0.0000 iter: 22 06:49:58 -5.82 -3.89 -536.553108 2 1 -0.0000 iter: 23 06:50:59 -5.84 -3.91 -536.553034 2 1 -0.0000 iter: 24 06:52:02 -5.98 -3.96 -536.553063 2 1 -0.0000 iter: 25 06:53:04 -6.04 -3.95 -536.552992 2 1 -0.0000 iter: 26 06:54:05 -6.13 -3.99 -536.553007 2 1 -0.0001 iter: 27 06:55:07 -6.10 -4.02 -536.552960 2 1 -0.0001 Converged after 27 iterations. Dipole moment: (-58.366987, -37.916427, -0.357646) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000056) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000005) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000016) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000004) 54 Ru ( 0.000000, 0.000000, -0.000023) 55 Ru ( 0.000000, 0.000000, -0.000008) 56 Ru ( 0.000000, 0.000000, -0.000009) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, 0.000018) 62 Ru ( 0.000000, 0.000000, -0.000008) 63 Ru ( 0.000000, 0.000000, 0.000007) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000009) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, -0.000011) 71 O ( 0.000000, 0.000000, 0.000003) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000011) 74 Ni ( 0.000000, 0.000000, 0.000024) 75 O ( 0.000000, 0.000000, -0.000017) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.118855 Potential: -563.124226 External: +0.000000 XC: -398.645638 Entropy (-ST): -0.423085 Local: +25.309591 -------------------------- Free energy: -536.764502 Extrapolated: -536.552960 Dipole-layer corrected work functions: 5.705726, 6.790794 eV Spin contamination: 0.000097 electrons Fermi level: -6.24826 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36304 0.30283 -6.36304 0.30284 0 347 -6.30284 0.24956 -6.30284 0.24956 0 348 -6.27364 0.20809 -6.27365 0.20809 0 349 -6.22422 0.12736 -6.22422 0.12736 1 346 -6.32234 0.27160 -6.32234 0.27161 1 347 -6.30025 0.24627 -6.30025 0.24628 1 348 -6.23903 0.15133 -6.23904 0.15134 1 349 -6.19410 0.08430 -6.19410 0.08430 No gap Forces in eV/Ang: 0 O -0.00642 0.04176 -0.34581 1 O -0.00401 -0.00231 0.48413 2 O -0.45844 -0.02161 -0.68971 3 O 0.46052 -0.01783 -0.68688 4 O 0.01091 0.04896 0.00490 5 O -0.02645 0.00530 0.33073 6 O 0.01070 0.01452 -0.05331 7 O -0.01940 0.00641 -0.07565 8 O -0.06821 0.06480 -0.03804 9 O 0.00876 0.00812 0.08416 10 O 0.02296 0.04760 0.01839 11 O -0.01841 0.09105 0.00287 12 O -0.02448 0.25529 0.12984 13 O 0.04179 0.09956 0.17333 14 O -0.00538 -0.00044 -0.38994 15 O 0.02261 0.01008 0.43677 16 O -0.46173 0.01457 -0.69121 17 O 0.46883 0.01155 -0.69097 18 O 0.01775 -0.01565 0.01753 19 O -0.03738 -0.11074 0.41258 20 O -0.01714 -0.03539 -0.04276 21 O 0.01528 -0.03043 -0.06584 22 O -0.01565 0.07819 -0.07002 23 O 0.01865 -0.02418 0.04264 24 O 0.01385 -0.02065 0.00716 25 O -0.00613 -0.01394 -0.00186 26 O -0.09770 -0.48225 -0.25761 27 O -0.10924 -0.02272 -0.01977 28 O 0.00647 0.15254 -0.00412 29 O -0.00731 -0.05481 -0.34534 30 O -0.00718 0.00282 0.49877 31 O -0.45523 0.00751 -0.69615 32 O 0.45713 0.00467 -0.68725 33 O 0.01864 -0.07774 0.08816 34 O -0.03328 0.02995 0.48184 35 O 0.00974 0.01048 -0.05595 36 O -0.01582 0.01623 -0.05209 37 O 0.00162 -0.11715 0.03743 38 O -0.00690 -0.01442 -0.08022 39 O -0.00721 0.13448 0.12992 40 O 0.00742 0.11996 0.10649 41 O -0.01057 -0.14246 -0.07289 42 O -0.02142 0.01498 -0.01811 43 O -0.02720 0.03754 -0.05009 44 O -0.00458 0.00296 1.35581 45 O 0.03301 -0.00136 1.35134 46 O -0.00216 -0.00178 1.35494 47 Ru -0.00035 0.01779 1.68280 48 Ru -0.03667 0.02694 -2.32041 49 Ru 0.03685 -0.03094 0.30684 50 Ru 0.02516 0.11575 -0.35030 51 Ru -0.00428 0.02711 -0.00806 52 Ru -0.02665 0.00990 0.03942 53 Ru 0.03068 -0.03637 -0.06664 54 Ru 0.03357 0.02576 0.13893 55 Ru -0.00522 0.00155 1.74222 56 Ru -0.03750 -0.00427 -2.30359 57 Ru -0.03808 -0.01467 0.39900 58 Ru 0.02358 -0.01903 -0.32549 59 Ru -0.02043 -0.02752 -0.07642 60 Ru -0.01988 0.01454 0.07953 61 Ru 0.09349 0.02500 -0.32318 62 Ru 0.00108 -0.02404 1.69750 63 Ru 0.01183 -0.02563 -2.32916 64 Ru 0.03867 0.03243 0.24547 65 Ru 0.03037 -0.08442 -0.38197 66 Ru -0.01709 -0.09989 -0.00491 67 Ru 0.00620 -0.08335 -0.06359 68 Ru 0.00378 -0.05217 0.06560 69 O -0.02478 -0.09377 -0.05775 70 O 0.23159 -0.01797 0.09871 71 O 0.00136 0.03788 -0.02434 72 O -0.11622 -0.08680 0.07999 73 Ni 0.04289 -0.01360 0.06913 74 Ni 0.01054 0.12651 -0.14192 75 O -0.21669 0.01784 0.08934 76 H 0.02398 -0.00050 0.12061 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195936 -0.001576 20.162240 ( 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 0.015942 -0.046343 23.327656 ( 0.0000, 0.0000, 0.0000) 9 O 3.188664 -0.003429 22.710193 ( 0.0000, 0.0000, 0.0000) 10 O 1.232405 1.540285 21.414014 ( 0.0000, 0.0000, 0.0000) 11 O 5.148182 1.538545 21.422717 ( 0.0000, 0.0000, 0.0000) 12 O 0.002186 0.025009 25.761309 ( 0.0000, 0.0000, 0.0000) 13 O 4.445192 1.509861 24.626363 ( 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 3.191618 3.102898 20.170654 ( 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 0.002329 3.060582 23.398065 ( 0.0000, 0.0000, 0.0000) 23 O 3.205031 3.104116 22.664798 ( 0.0000, 0.0000, 0.0000) 24 O 1.238155 4.646026 21.409851 ( 0.0000, 0.0000, 0.0000) 25 O 5.140894 4.643204 21.417459 ( 0.0000, 0.0000, 0.0000) 26 O -0.076542 3.128006 25.893363 ( 0.0000, 0.0000, 0.0000) 27 O 4.438393 4.729339 24.593066 ( 0.0000, 0.0000, 0.0000) 28 O 1.989916 4.697666 24.623306 ( 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 3.196273 6.216293 20.164264 ( 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 0.012855 6.212853 23.310530 ( 0.0000, 0.0000, 0.0000) 38 O 3.191582 6.217403 22.663968 ( 0.0000, 0.0000, 0.0000) 39 O 1.245331 7.759952 21.391460 ( 0.0000, 0.0000, 0.0000) 40 O 5.131000 7.759493 21.394754 ( 0.0000, 0.0000, 0.0000) 41 O 0.011249 6.260221 25.726657 ( 0.0000, 0.0000, 0.0000) 42 O 4.431051 7.750238 24.579197 ( 0.0000, 0.0000, 0.0000) 43 O 1.981983 7.748501 24.587910 ( 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 -0.008369 -0.022497 21.412680 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186634 1.532335 21.442284 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212488 -0.030055 24.865312 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010367 1.469315 24.632133 ( 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 -0.007817 3.097916 21.449691 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184537 4.675635 21.433815 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226421 3.130301 24.677199 ( 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 -0.011793 6.195370 21.439979 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.182709 7.769998 21.451412 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210846 6.219535 24.920221 ( 0.0000, 0.0000, 0.0000) 69 O 3.213697 6.258556 26.598510 ( 0.0000, 0.0000, 0.0000) 70 O 3.233013 3.149838 26.571535 ( 0.0000, 0.0000, 0.0000) 71 O 3.213273 -0.057601 26.557690 ( 0.0000, 0.0000, 0.0000) 72 O 1.982391 1.549565 24.665556 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010490 7.736915 24.567413 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011542 4.736126 24.592775 ( 0.0000, 0.0000, 1.1000) 75 O 2.272071 3.137988 27.411431 ( 0.0000, 0.0000, 0.0000) 76 H 0.692040 3.139711 26.520485 ( 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 06:57:26 -2.42 +inf -536.684752 3 1 -0.0001 iter: 2 06:58:28 -2.92 -2.54 -538.154814 3 1 -0.0001 iter: 3 06:59:29 -3.34 -1.96 -536.573285 3 1 -0.0001 iter: 4 07:00:31 -4.04 -3.07 -536.567276 3 1 -0.0001 iter: 5 07:01:33 -4.37 -3.24 -536.564300 2 1 -0.0001 iter: 6 07:02:35 -4.42 -3.32 -536.564084 3 1 -0.0001 iter: 7 07:03:37 -5.21 -3.21 -536.560906 3 1 -0.0001 iter: 8 07:04:38 -5.00 -3.47 -536.560973 2 1 -0.0001 iter: 9 07:05:40 -4.60 -3.41 -536.559799 3 1 -0.0001 iter: 10 07:06:42 -4.91 -3.61 -536.559767 2 1 -0.0001 iter: 11 07:07:43 -4.97 -3.66 -536.560106 2 1 -0.0001 iter: 12 07:08:45 -5.52 -3.59 -536.559976 2 1 -0.0000 iter: 13 07:09:47 -5.51 -3.67 -536.559823 2 1 -0.0000 iter: 14 07:10:48 -5.44 -3.82 -536.559814 1 1 -0.0000 iter: 15 07:11:50 -5.48 -3.91 -536.559731 2 1 -0.0001 iter: 16 07:12:52 -5.89 -3.97 -536.560775 3 1 -0.0000 iter: 17 07:13:53 -5.97 -3.57 -536.559644 2 1 -0.0001 iter: 18 07:14:55 -6.18 -4.16 -536.559591 2 1 -0.0001 Converged after 18 iterations. Dipole moment: (-57.535431, -39.055639, -0.361766) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000055) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000007) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000014) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, 0.000005) 54 Ru ( 0.000000, 0.000000, -0.000032) 55 Ru ( 0.000000, 0.000000, -0.000007) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000023) 62 Ru ( 0.000000, 0.000000, -0.000007) 63 Ru ( 0.000000, 0.000000, 0.000005) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000008) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, -0.000014) 71 O ( 0.000000, 0.000000, 0.000003) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000016) 74 Ni ( 0.000000, 0.000000, 0.000022) 75 O ( 0.000000, 0.000000, -0.000021) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.528528 Potential: -563.500788 External: +0.000000 XC: -398.659319 Entropy (-ST): -0.422157 Local: +25.283066 -------------------------- Free energy: -536.770669 Extrapolated: -536.559591 Dipole-layer corrected work functions: 5.705255, 6.802822 eV Spin contamination: 0.000107 electrons Fermi level: -6.25404 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36854 0.30268 -6.36854 0.30269 0 347 -6.30818 0.24902 -6.30819 0.24902 0 348 -6.28051 0.20978 -6.28051 0.20978 0 349 -6.22879 0.12546 -6.22879 0.12545 1 346 -6.32964 0.27312 -6.32964 0.27312 1 347 -6.30653 0.24692 -6.30653 0.24692 1 348 -6.24514 0.15188 -6.24515 0.15188 1 349 -6.19960 0.08395 -6.19960 0.08395 No gap Forces in eV/Ang: 0 O -0.00678 0.04157 -0.34626 1 O -0.00372 -0.00128 0.48805 2 O -0.45956 -0.02213 -0.68945 3 O 0.46089 -0.01838 -0.68719 4 O -0.00069 0.02931 0.02463 5 O -0.01811 0.01305 0.36739 6 O 0.01276 0.01580 -0.05784 7 O -0.02159 0.00868 -0.07522 8 O 0.00678 0.06649 0.00717 9 O -0.00418 0.00806 -0.01341 10 O 0.01586 0.02062 0.00543 11 O -0.01942 0.02149 0.01775 12 O 0.02045 0.07379 0.00058 13 O 0.05644 0.02294 0.05481 14 O -0.00540 0.00063 -0.38655 15 O 0.02122 0.01244 0.43507 16 O -0.46270 0.01472 -0.69017 17 O 0.46961 0.01177 -0.69065 18 O -0.00268 -0.00780 0.00650 19 O -0.02721 -0.10689 0.36580 20 O -0.01968 -0.03455 -0.04352 21 O 0.01751 -0.02931 -0.06062 22 O 0.01483 -0.02262 -0.05543 23 O 0.00709 -0.01130 0.10408 24 O 0.01144 -0.01884 0.00545 25 O -0.00446 -0.01379 0.01648 26 O 0.07584 0.05163 -0.00662 27 O -0.02848 0.01037 0.01062 28 O -0.03722 0.06794 0.05432 29 O -0.00675 -0.05100 -0.34345 30 O -0.00771 -0.00083 0.49621 31 O -0.45562 0.00813 -0.69523 32 O 0.45705 0.00513 -0.68750 33 O -0.00808 -0.05144 0.04510 34 O -0.02224 0.05379 0.50317 35 O 0.00957 0.00866 -0.05515 36 O -0.01592 0.01351 -0.04575 37 O 0.02652 -0.05627 0.06326 38 O -0.01784 -0.02768 -0.04106 39 O -0.00855 0.01642 0.01279 40 O 0.02512 0.00975 0.04138 41 O 0.00767 -0.06485 -0.01792 42 O 0.01017 0.02041 -0.01048 43 O 0.03120 0.01166 -0.02565 44 O -0.00379 0.00282 1.36148 45 O 0.03096 -0.00113 1.35608 46 O -0.00088 -0.00184 1.35903 47 Ru -0.00018 0.01772 1.68346 48 Ru -0.03519 0.02807 -2.31554 49 Ru 0.03321 -0.03034 0.29312 50 Ru 0.02315 0.11194 -0.35519 51 Ru -0.00250 0.03085 -0.01861 52 Ru -0.01774 -0.04838 0.02167 53 Ru 0.00817 -0.03596 0.01112 54 Ru 0.01893 -0.03570 -0.06976 55 Ru -0.00453 0.00166 1.74335 56 Ru -0.03583 -0.00436 -2.29568 57 Ru -0.03823 -0.01801 0.39740 58 Ru 0.02343 -0.02486 -0.33651 59 Ru -0.00352 -0.01446 -0.03662 60 Ru -0.01861 0.04256 0.03679 61 Ru 0.01787 0.01881 -0.19130 62 Ru 0.00123 -0.02413 1.69779 63 Ru 0.01155 -0.02679 -2.32476 64 Ru 0.03521 0.03835 0.26317 65 Ru 0.02894 -0.08915 -0.37418 66 Ru -0.00238 -0.01640 -0.02435 67 Ru -0.01486 -0.03019 -0.04283 68 Ru -0.01148 0.00399 0.01857 69 O 0.02659 0.03336 0.00096 70 O 0.00170 -0.05772 0.14587 71 O 0.02287 0.01530 -0.05787 72 O -0.07991 -0.05677 0.02953 73 Ni 0.03534 0.01174 0.06550 74 Ni 0.01285 0.06579 -0.03226 75 O 0.02490 0.02629 -0.13802 76 H -0.07259 0.05202 0.01570 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196003 -0.000874 20.162862 ( 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 0.015666 -0.044939 23.328286 ( 0.0000, 0.0000, 0.0000) 9 O 3.188815 -0.003176 22.710279 ( 0.0000, 0.0000, 0.0000) 10 O 1.232782 1.540885 21.414272 ( 0.0000, 0.0000, 0.0000) 11 O 5.147846 1.539253 21.423181 ( 0.0000, 0.0000, 0.0000) 12 O 0.002268 0.026583 25.762273 ( 0.0000, 0.0000, 0.0000) 13 O 4.445483 1.510425 24.628633 ( 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 3.191665 3.102813 20.171126 ( 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 0.002348 3.060496 23.396621 ( 0.0000, 0.0000, 0.0000) 23 O 3.205208 3.103775 22.666739 ( 0.0000, 0.0000, 0.0000) 24 O 1.238383 4.645665 21.410000 ( 0.0000, 0.0000, 0.0000) 25 O 5.140877 4.642901 21.417761 ( 0.0000, 0.0000, 0.0000) 26 O -0.075213 3.128419 25.891103 ( 0.0000, 0.0000, 0.0000) 27 O 4.437405 4.729368 24.593467 ( 0.0000, 0.0000, 0.0000) 28 O 1.989191 4.698817 24.623896 ( 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 3.196184 6.215190 20.165103 ( 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 0.013090 6.212965 23.311015 ( 0.0000, 0.0000, 0.0000) 38 O 3.191406 6.217051 22.663090 ( 0.0000, 0.0000, 0.0000) 39 O 1.245089 7.760616 21.392316 ( 0.0000, 0.0000, 0.0000) 40 O 5.131691 7.760053 21.396037 ( 0.0000, 0.0000, 0.0000) 41 O 0.011084 6.258762 25.726363 ( 0.0000, 0.0000, 0.0000) 42 O 4.431128 7.750191 24.579035 ( 0.0000, 0.0000, 0.0000) 43 O 1.982202 7.748482 24.587139 ( 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 -0.008272 -0.021564 21.412658 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186309 1.532165 21.443405 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212685 -0.030597 24.864577 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010226 1.468976 24.630015 ( 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 -0.007731 3.097673 21.448821 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184271 4.675067 21.434973 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225554 3.130193 24.675937 ( 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 -0.011660 6.195159 21.439754 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.182603 7.769755 21.450370 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210586 6.220260 24.920491 ( 0.0000, 0.0000, 0.0000) 69 O 3.213719 6.258344 26.598716 ( 0.0000, 0.0000, 0.0000) 70 O 3.236185 3.149195 26.572376 ( 0.0000, 0.0000, 0.0000) 71 O 3.213561 -0.057331 26.556658 ( 0.0000, 0.0000, 0.0000) 72 O 1.981242 1.548492 24.666456 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011084 7.737719 24.569143 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011345 4.736616 24.591915 ( 0.0000, 0.0000, 1.1000) 75 O 2.273168 3.138798 27.408066 ( 0.0000, 0.0000, 0.0000) 76 H 0.690935 3.138803 26.520960 ( 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 07:17:15 -3.44 +inf -536.574529 3 1 -0.0001 iter: 2 07:18:17 -3.96 -3.11 -536.650195 3 1 -0.0000 iter: 3 07:19:19 -4.25 -2.62 -536.567817 3 1 -0.0001 iter: 4 07:20:20 -4.98 -3.25 -536.563585 2 1 -0.0000 iter: 5 07:21:22 -5.32 -3.73 -536.562897 3 1 -0.0000 iter: 6 07:22:24 -5.15 -3.79 -536.562536 2 1 -0.0001 iter: 7 07:23:25 -4.88 -3.96 -536.562371 3 1 -0.0001 iter: 8 07:24:27 -5.38 -3.82 -536.562301 2 1 -0.0001 iter: 9 07:25:29 -5.55 -4.03 -536.562272 2 1 -0.0001 iter: 10 07:26:31 -5.51 -4.02 -536.562277 2 1 -0.0001 iter: 11 07:27:33 -5.91 -4.19 -536.562271 2 1 -0.0001 iter: 12 07:28:35 -6.22 -4.25 -536.562286 2 1 -0.0001 Converged after 12 iterations. Dipole moment: (-57.631729, -39.413952, -0.362324) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000058) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000008) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000014) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, 0.000005) 54 Ru ( 0.000000, 0.000000, -0.000036) 55 Ru ( 0.000000, 0.000000, -0.000007) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000025) 62 Ru ( 0.000000, 0.000000, -0.000007) 63 Ru ( 0.000000, 0.000000, 0.000005) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000008) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, -0.000015) 71 O ( 0.000000, 0.000000, 0.000004) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000018) 74 Ni ( 0.000000, 0.000000, 0.000021) 75 O ( 0.000000, 0.000000, -0.000024) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.868550 Potential: -563.800524 External: +0.000000 XC: -398.722706 Entropy (-ST): -0.421490 Local: +25.303139 -------------------------- Free energy: -536.773031 Extrapolated: -536.562286 Dipole-layer corrected work functions: 5.704755, 6.804016 eV Spin contamination: 0.000113 electrons Fermi level: -6.25439 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36905 0.30277 -6.36905 0.30277 0 347 -6.30883 0.24939 -6.30883 0.24939 0 348 -6.28115 0.21024 -6.28115 0.21025 0 349 -6.22824 0.12405 -6.22823 0.12405 1 346 -6.33045 0.27358 -6.33046 0.27358 1 347 -6.30741 0.24759 -6.30741 0.24760 1 348 -6.24579 0.15237 -6.24579 0.15238 1 349 -6.19990 0.08390 -6.19991 0.08390 No gap Forces in eV/Ang: 0 O -0.00656 0.04168 -0.34385 1 O -0.00398 -0.00132 0.48912 2 O -0.46042 -0.02208 -0.68902 3 O 0.46171 -0.01835 -0.68671 4 O 0.00104 0.02801 0.02652 5 O -0.02028 0.01650 0.36583 6 O 0.01229 0.01531 -0.05425 7 O -0.02053 0.00803 -0.07286 8 O -0.00363 0.11709 0.00923 9 O 0.00148 0.03234 0.01362 10 O 0.02053 0.02538 0.00148 11 O -0.01455 0.03112 0.01088 12 O 0.02064 0.11991 0.03043 13 O 0.06292 0.05038 0.08274 14 O -0.00523 0.00038 -0.38702 15 O 0.02085 0.01263 0.43618 16 O -0.46333 0.01470 -0.68981 17 O 0.47028 0.01166 -0.69022 18 O 0.00092 -0.00867 0.01970 19 O -0.02974 -0.10769 0.38020 20 O -0.02025 -0.03477 -0.03986 21 O 0.01850 -0.02970 -0.05875 22 O 0.01000 -0.01073 -0.07236 23 O 0.00671 -0.01231 0.14039 24 O 0.01572 -0.02742 0.00752 25 O 0.00077 -0.01867 0.01695 26 O 0.06325 -0.06142 -0.04258 27 O -0.04969 0.00589 -0.00510 28 O -0.04834 0.09221 0.03727 29 O -0.00689 -0.05060 -0.34152 30 O -0.00785 -0.00106 0.49915 31 O -0.45617 0.00811 -0.69472 32 O 0.45782 0.00520 -0.68698 33 O -0.00598 -0.04941 0.06797 34 O -0.02514 0.04772 0.50612 35 O 0.00963 0.00944 -0.05095 36 O -0.01530 0.01462 -0.04436 37 O 0.02371 -0.11290 0.07306 38 O -0.01226 -0.04079 -0.06877 39 O -0.00700 0.03038 0.03191 40 O 0.02058 0.01941 0.06241 41 O 0.00750 -0.08685 -0.03793 42 O 0.00535 0.02730 -0.01903 43 O 0.03459 0.01657 -0.03183 44 O -0.00396 0.00262 1.36561 45 O 0.03100 -0.00108 1.36133 46 O -0.00113 -0.00163 1.36394 47 Ru -0.00009 0.01752 1.68185 48 Ru -0.03429 0.02795 -2.31221 49 Ru 0.03500 -0.02502 0.29796 50 Ru 0.02192 0.10872 -0.35544 51 Ru -0.01088 -0.00364 -0.00350 52 Ru -0.00173 -0.02211 -0.00269 53 Ru 0.00125 -0.01541 0.02573 54 Ru 0.01483 0.02334 0.10340 55 Ru -0.00455 0.00160 1.74200 56 Ru -0.03551 -0.00401 -2.29157 57 Ru -0.03513 -0.01840 0.40759 58 Ru 0.02191 -0.02203 -0.33360 59 Ru -0.01630 0.00330 -0.03343 60 Ru -0.00184 0.05710 0.02014 61 Ru 0.09270 0.02821 -0.18434 62 Ru 0.00136 -0.02389 1.69582 63 Ru 0.01124 -0.02692 -2.32036 64 Ru 0.03696 0.03317 0.26035 65 Ru 0.02737 -0.08750 -0.37773 66 Ru -0.01410 -0.02031 0.00708 67 Ru 0.00121 -0.03973 0.00011 68 Ru -0.01205 -0.05260 0.01821 69 O 0.02673 0.01807 -0.00097 70 O -0.02071 -0.05104 0.15993 71 O 0.02558 0.03105 -0.06024 72 O -0.10374 -0.06474 0.03623 73 Ni 0.02664 -0.01374 0.03023 74 Ni 0.01122 0.06942 -0.05755 75 O 0.01724 0.01280 -0.05300 76 H -0.07633 0.06784 0.01679 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197012 0.006888 20.169301 ( 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 0.010736 -0.026543 23.336711 ( 0.0000, 0.0000, 0.0000) 9 O 3.191148 0.001138 22.713630 ( 0.0000, 0.0000, 0.0000) 10 O 1.237566 1.548209 21.417015 ( 0.0000, 0.0000, 0.0000) 11 O 5.144825 1.548218 21.427393 ( 0.0000, 0.0000, 0.0000) 12 O 0.001913 0.047148 25.775753 ( 0.0000, 0.0000, 0.0000) 13 O 4.447814 1.517985 24.656489 ( 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 3.192541 3.101866 20.176958 ( 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 0.001619 3.060463 23.378638 ( 0.0000, 0.0000, 0.0000) 23 O 3.206685 3.100132 22.687371 ( 0.0000, 0.0000, 0.0000) 24 O 1.241402 4.641835 21.411515 ( 0.0000, 0.0000, 0.0000) 25 O 5.141321 4.639958 21.420366 ( 0.0000, 0.0000, 0.0000) 26 O -0.059142 3.127468 25.864230 ( 0.0000, 0.0000, 0.0000) 27 O 4.424660 4.729435 24.596433 ( 0.0000, 0.0000, 0.0000) 28 O 1.980457 4.712000 24.627627 ( 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 3.195624 6.203604 20.175005 ( 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 0.014143 6.212533 23.316563 ( 0.0000, 0.0000, 0.0000) 38 O 3.190214 6.213080 22.651957 ( 0.0000, 0.0000, 0.0000) 39 O 1.243107 7.770147 21.403992 ( 0.0000, 0.0000, 0.0000) 40 O 5.138999 7.768118 21.411477 ( 0.0000, 0.0000, 0.0000) 41 O 0.007949 6.239231 25.721610 ( 0.0000, 0.0000, 0.0000) 42 O 4.430621 7.749267 24.577807 ( 0.0000, 0.0000, 0.0000) 43 O 1.982833 7.748112 24.578014 ( 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 -0.007081 -0.011646 21.413894 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184072 1.531866 21.454803 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214008 -0.035616 24.856313 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006963 1.466613 24.612629 ( 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 -0.006857 3.096570 21.438611 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182645 4.668290 21.446639 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218945 3.129821 24.661918 ( 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 -0.009944 6.193748 21.438398 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.182874 7.768156 21.440854 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.206974 6.224544 24.923711 ( 0.0000, 0.0000, 0.0000) 69 O 3.211773 6.251816 26.600989 ( 0.0000, 0.0000, 0.0000) 70 O 3.274773 3.144426 26.581694 ( 0.0000, 0.0000, 0.0000) 71 O 3.215690 -0.053795 26.544771 ( 0.0000, 0.0000, 0.0000) 72 O 1.967470 1.536878 24.677060 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.016185 7.745634 24.587224 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.008627 4.741625 24.579680 ( 0.0000, 0.0000, 1.1000) 75 O 2.287609 3.146945 27.371664 ( 0.0000, 0.0000, 0.0000) 76 H 0.679998 3.122847 26.525526 ( 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 07:30:53 -1.53 +inf -537.473121 5 1 -0.0001 iter: 2 07:31:56 -1.96 -2.11 -547.249065 4 1 +0.0000 iter: 3 07:32:57 -2.23 -1.56 -538.624872 3 1 -0.0000 iter: 4 07:33:59 -3.00 -1.95 -536.884380 4 1 -0.0001 iter: 5 07:35:01 -3.20 -2.36 -536.594469 2 1 -0.0001 iter: 6 07:36:03 -3.48 -2.71 -536.611599 3 1 -0.0000 iter: 7 07:37:04 -4.14 -2.61 -536.560938 3 1 -0.0000 iter: 8 07:38:06 -4.20 -2.81 -536.541552 3 1 -0.0000 iter: 9 07:39:08 -4.07 -2.93 -536.535893 3 1 -0.0000 iter: 10 07:40:09 -4.64 -2.95 -536.536228 3 1 -0.0000 iter: 11 07:41:11 -4.24 -2.94 -536.532421 3 1 -0.0000 iter: 12 07:42:13 -4.02 -2.98 -536.526926 3 1 -0.0000 iter: 13 07:43:15 -4.14 -3.11 -536.525471 3 1 +0.0000 iter: 14 07:44:16 -4.29 -3.20 -536.531636 3 1 -0.0001 iter: 15 07:45:18 -4.75 -3.07 -536.527187 3 1 -0.0000 iter: 16 07:46:20 -4.75 -3.16 -536.524259 3 1 -0.0000 iter: 17 07:47:22 -4.65 -3.47 -536.523981 2 1 -0.0000 iter: 18 07:48:24 -4.90 -3.54 -536.523314 2 1 -0.0001 iter: 19 07:49:26 -4.91 -3.58 -536.526230 3 1 -0.0001 iter: 20 07:50:27 -5.20 -3.25 -536.522498 3 1 -0.0002 iter: 21 07:51:29 -5.18 -3.72 -536.522272 3 1 -0.0001 iter: 22 07:52:31 -5.27 -3.77 -536.522292 2 1 -0.0002 iter: 23 07:53:33 -5.46 -3.81 -536.522447 2 1 -0.0001 iter: 24 07:54:34 -5.64 -3.77 -536.522355 2 1 -0.0001 iter: 25 07:55:37 -5.99 -3.80 -536.522403 2 1 -0.0001 iter: 26 07:56:38 -6.00 -3.84 -536.522362 2 1 -0.0001 iter: 27 07:57:40 -5.90 -3.88 -536.522339 2 1 -0.0001 iter: 28 07:58:42 -6.03 -3.90 -536.522282 2 1 -0.0001 iter: 29 07:59:44 -6.29 -3.92 -536.522298 2 1 -0.0001 iter: 30 08:00:46 -6.24 -3.93 -536.522211 2 1 -0.0001 iter: 31 08:01:47 -6.15 -4.04 -536.522174 2 1 -0.0001 Converged after 31 iterations. Dipole moment: (-58.269325, -44.021434, -0.358387) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000072) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000006) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000007) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, -0.000005) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, -0.000032) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000005) 61 Ru ( 0.000000, 0.000000, 0.000022) 62 Ru ( 0.000000, 0.000000, -0.000003) 63 Ru ( 0.000000, 0.000000, 0.000004) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000004) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000016) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000017) 74 Ni ( 0.000000, 0.000000, 0.000007) 75 O ( 0.000000, 0.000000, -0.000026) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +404.238383 Potential: -566.482674 External: +0.000000 XC: -399.366661 Entropy (-ST): -0.417225 Local: +25.297391 -------------------------- Free energy: -536.730787 Extrapolated: -536.522174 Dipole-layer corrected work functions: 5.705498, 6.792815 eV Spin contamination: 0.000083 electrons Fermi level: -6.24916 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36700 0.30449 -6.36700 0.30449 0 347 -6.30256 0.24808 -6.30256 0.24808 0 348 -6.27952 0.21577 -6.27952 0.21577 0 349 -6.21982 0.11913 -6.21982 0.11913 1 346 -6.32921 0.27739 -6.32922 0.27740 1 347 -6.30478 0.25086 -6.30478 0.25086 1 348 -6.24110 0.15326 -6.24110 0.15327 1 349 -6.19387 0.08289 -6.19387 0.08289 No gap Forces in eV/Ang: 0 O -0.00661 0.03893 -0.34264 1 O -0.00487 0.00013 0.49574 2 O -0.46195 -0.02260 -0.68996 3 O 0.46158 -0.01952 -0.68781 4 O -0.01828 -0.08185 -0.13593 5 O -0.01481 0.03206 0.39226 6 O 0.01441 0.01572 -0.06122 7 O -0.02315 0.00945 -0.07295 8 O 0.01923 -0.36437 -0.25838 9 O -0.01744 -0.08280 0.00592 10 O -0.04808 -0.09328 -0.03996 11 O 0.00999 -0.11788 -0.06645 12 O 0.02571 -0.13357 -0.13290 13 O -0.04382 -0.05098 -0.26290 14 O -0.00441 -0.00162 -0.38585 15 O 0.01540 0.01536 0.45088 16 O -0.46443 0.01432 -0.69049 17 O 0.47153 0.01207 -0.69056 18 O -0.01727 -0.03496 -0.05475 19 O -0.02478 -0.10559 0.28028 20 O -0.02363 -0.03728 -0.04321 21 O 0.02050 -0.03434 -0.05766 22 O 0.00717 0.04717 0.16228 23 O -0.12780 0.00950 -0.36529 24 O -0.06861 0.03061 -0.00484 25 O 0.00818 0.04914 -0.02236 26 O -0.11011 0.00256 0.02786 27 O 0.13950 0.00691 -0.02240 28 O 0.13189 -0.14194 0.04051 29 O -0.00678 -0.04247 -0.33680 30 O -0.00685 -0.00719 0.50098 31 O -0.45375 0.00874 -0.69480 32 O 0.45682 0.00653 -0.68768 33 O -0.01058 0.05691 -0.09008 34 O -0.01950 0.05722 0.52215 35 O -0.00662 0.00786 -0.02753 36 O 0.00113 0.01372 -0.02337 37 O 0.00239 0.08643 -0.09273 38 O 0.02347 0.07716 0.12249 39 O -0.01106 -0.08538 -0.09448 40 O -0.10572 -0.09669 -0.13766 41 O 0.03242 0.23383 0.11119 42 O 0.14395 0.00668 -0.00749 43 O -0.00348 0.02397 0.02381 44 O -0.00421 0.00266 1.35921 45 O 0.02307 -0.00107 1.36035 46 O -0.00027 -0.00112 1.35609 47 Ru -0.00035 0.01675 1.68172 48 Ru -0.02440 0.02585 -2.31219 49 Ru 0.03300 0.01525 0.32394 50 Ru 0.02055 0.10001 -0.37537 51 Ru -0.03082 -0.05770 0.06169 52 Ru 0.09619 0.07700 -0.09244 53 Ru -0.03935 0.07913 -0.06063 54 Ru -0.02614 0.34658 0.49961 55 Ru -0.00386 0.00162 1.74187 56 Ru -0.02967 0.00251 -2.28360 57 Ru -0.02607 -0.01981 0.46225 58 Ru 0.02103 -0.01796 -0.35171 59 Ru -0.03552 0.10268 0.00847 60 Ru 0.09348 0.00218 -0.10032 61 Ru 0.13469 0.03251 0.34661 62 Ru 0.00137 -0.02311 1.69283 63 Ru 0.00819 -0.03053 -2.31128 64 Ru 0.03019 -0.00412 0.30468 65 Ru 0.02475 -0.09054 -0.38590 66 Ru -0.01581 0.09804 0.14880 67 Ru 0.05104 0.01978 0.16886 68 Ru -0.04444 -0.14919 -0.00304 69 O 0.02232 0.10427 0.04820 70 O 0.23016 -0.01935 -0.52579 71 O -0.00201 -0.05015 0.22171 72 O 0.23008 0.09991 -0.11643 73 Ni -0.07485 -0.16363 -0.15231 74 Ni 0.01005 -0.08286 -0.03299 75 O -0.54382 -0.00241 0.57982 76 H -0.03595 0.13423 -0.09679 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196057 0.000785 20.164355 ( 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 0.015255 -0.041093 23.329314 ( 0.0000, 0.0000, 0.0000) 9 O 3.189083 -0.002605 22.710643 ( 0.0000, 0.0000, 0.0000) 10 O 1.233707 1.542240 21.414765 ( 0.0000, 0.0000, 0.0000) 11 O 5.146807 1.540831 21.424372 ( 0.0000, 0.0000, 0.0000) 12 O 0.003076 0.031285 25.764377 ( 0.0000, 0.0000, 0.0000) 13 O 4.446747 1.512182 24.634405 ( 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 3.191628 3.102417 20.172560 ( 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 0.002764 3.060326 23.392532 ( 0.0000, 0.0000, 0.0000) 23 O 3.205536 3.102852 22.671987 ( 0.0000, 0.0000, 0.0000) 24 O 1.238835 4.644342 21.410507 ( 0.0000, 0.0000, 0.0000) 25 O 5.140774 4.641881 21.418856 ( 0.0000, 0.0000, 0.0000) 26 O -0.072262 3.129427 25.884453 ( 0.0000, 0.0000, 0.0000) 27 O 4.434428 4.729671 24.594745 ( 0.0000, 0.0000, 0.0000) 28 O 1.987423 4.702265 24.626894 ( 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 3.195755 6.211876 20.167476 ( 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 0.014481 6.212077 23.313027 ( 0.0000, 0.0000, 0.0000) 38 O 3.190767 6.215919 22.660715 ( 0.0000, 0.0000, 0.0000) 39 O 1.244240 7.762146 21.394306 ( 0.0000, 0.0000, 0.0000) 40 O 5.133041 7.761130 21.399529 ( 0.0000, 0.0000, 0.0000) 41 O 0.011195 6.255196 25.726064 ( 0.0000, 0.0000, 0.0000) 42 O 4.432048 7.750709 24.578300 ( 0.0000, 0.0000, 0.0000) 43 O 1.983250 7.748948 24.584841 ( 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 -0.008384 -0.019714 21.412400 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185528 1.531895 21.445970 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213599 -0.031502 24.862757 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010079 1.469175 24.626725 ( 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 -0.007928 3.097231 21.446425 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.183657 4.673751 21.437976 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224746 3.130360 24.672512 ( 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 -0.011727 6.194251 21.439583 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.182256 7.768704 21.448181 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210179 6.221110 24.921430 ( 0.0000, 0.0000, 0.0000) 69 O 3.214903 6.259529 26.599326 ( 0.0000, 0.0000, 0.0000) 70 O 3.243229 3.146049 26.575250 ( 0.0000, 0.0000, 0.0000) 71 O 3.214959 -0.056446 26.554151 ( 0.0000, 0.0000, 0.0000) 72 O 1.978205 1.545258 24.668789 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.013082 7.739366 24.573201 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011128 4.738515 24.589509 ( 0.0000, 0.0000, 1.1000) 75 O 2.274075 3.141140 27.400275 ( 0.0000, 0.0000, 0.0000) 76 H 0.686288 3.139566 26.522125 ( 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 08:04:06 -1.67 +inf -540.265723 3 1 -0.0000 iter: 2 08:05:08 -1.51 -1.76 -605.262037 36 1 +0.0000 iter: 3 08:06:10 -1.82 -1.27 -538.302579 33 1 -0.0000 iter: 4 08:07:12 -2.30 -2.03 -536.682151 4 1 -0.0000 iter: 5 08:08:13 -2.71 -2.66 -536.641134 3 1 -0.0000 iter: 6 08:09:15 -3.50 -2.68 -536.601108 3 1 -0.0000 iter: 7 08:10:17 -3.83 -2.88 -536.584062 3 1 -0.0000 iter: 8 08:11:18 -3.91 -3.02 -536.575814 2 1 -0.0000 iter: 9 08:12:20 -3.99 -3.08 -536.581841 2 1 -0.0000 iter: 10 08:13:22 -4.36 -2.93 -536.578798 3 1 -0.0000 iter: 11 08:14:24 -4.40 -2.98 -536.571326 3 1 -0.0000 iter: 12 08:15:26 -4.09 -3.13 -536.569159 2 1 -0.0000 iter: 13 08:16:27 -4.17 -3.24 -536.568550 3 1 -0.0000 iter: 14 08:17:29 -5.13 -3.29 -536.569052 3 1 -0.0000 iter: 15 08:18:31 -4.86 -3.26 -536.567695 3 1 -0.0000 iter: 16 08:19:33 -4.87 -3.43 -536.567459 2 1 -0.0000 iter: 17 08:20:34 -4.94 -3.51 -536.567379 2 1 -0.0000 iter: 18 08:21:35 -5.23 -3.52 -536.575196 3 1 -0.0001 iter: 19 08:22:43 -5.00 -3.11 -536.566656 3 1 -0.0001 iter: 20 08:23:44 -4.97 -3.73 -536.566449 2 1 -0.0001 iter: 21 08:24:45 -4.96 -3.78 -536.566315 2 1 -0.0000 iter: 22 08:25:46 -5.46 -3.79 -536.568829 3 1 -0.0000 iter: 23 08:26:47 -5.38 -3.38 -536.566240 3 1 -0.0000 iter: 24 08:27:48 -5.55 -3.83 -536.566181 2 1 -0.0000 iter: 25 08:28:49 -5.84 -3.89 -536.566159 2 1 -0.0000 iter: 26 08:29:49 -6.06 -3.93 -536.567009 2 1 -0.0000 iter: 27 08:30:50 -6.08 -3.62 -536.566146 2 1 -0.0000 iter: 28 08:31:51 -6.43 -3.99 -536.566124 2 1 -0.0000 iter: 29 08:32:52 -6.20 -4.17 -536.566135 2 1 -0.0000 Converged after 29 iterations. Dipole moment: (-57.967343, -40.408106, -0.360596) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000020) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000006) 48 Ru ( 0.000000, 0.000000, 0.000004) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, -0.000004) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000003) 71 O ( 0.000000, 0.000000, -0.000001) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000001) 74 Ni ( 0.000000, 0.000000, -0.000000) 75 O ( 0.000000, 0.000000, -0.000004) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.377042 Potential: -564.176137 External: +0.000000 XC: -398.848203 Entropy (-ST): -0.420360 Local: +25.291342 -------------------------- Free energy: -536.776315 Extrapolated: -536.566135 Dipole-layer corrected work functions: 5.705982, 6.799999 eV Spin contamination: 0.000025 electrons Fermi level: -6.25299 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36857 0.30328 -6.36857 0.30328 0 347 -6.30680 0.24859 -6.30680 0.24859 0 348 -6.28061 0.21157 -6.28061 0.21157 0 349 -6.22685 0.12406 -6.22685 0.12406 1 346 -6.32996 0.27446 -6.32996 0.27446 1 347 -6.30668 0.24844 -6.30668 0.24844 1 348 -6.24407 0.15183 -6.24407 0.15183 1 349 -6.19821 0.08352 -6.19821 0.08352 No gap Forces in eV/Ang: 0 O -0.00674 0.04124 -0.34303 1 O -0.00424 -0.00075 0.48951 2 O -0.46164 -0.02229 -0.69108 3 O 0.46254 -0.01865 -0.68870 4 O -0.00285 -0.00880 -0.01741 5 O -0.02099 0.01896 0.36555 6 O 0.01236 0.01551 -0.05565 7 O -0.02094 0.00844 -0.07340 8 O -0.00333 0.03814 -0.02717 9 O -0.00038 0.01000 0.01264 10 O 0.00124 -0.00486 -0.01393 11 O -0.00421 -0.00665 -0.01369 12 O 0.01991 0.03980 -0.01174 13 O 0.02867 0.02470 0.01620 14 O -0.00508 -0.00058 -0.38535 15 O 0.02015 0.01283 0.43929 16 O -0.46467 0.01461 -0.69180 17 O 0.47167 0.01167 -0.69202 18 O -0.00209 -0.01211 0.00178 19 O -0.03062 -0.10828 0.36234 20 O -0.02138 -0.03580 -0.04026 21 O 0.01916 -0.03114 -0.05892 22 O 0.00891 0.00053 -0.01791 23 O -0.01100 -0.00189 0.03175 24 O -0.00153 -0.00996 -0.00158 25 O -0.00009 -0.00182 0.00110 26 O 0.00847 -0.04755 -0.03990 27 O -0.00610 0.00434 -0.01595 28 O -0.00007 0.02073 0.03233 29 O -0.00704 -0.04893 -0.33919 30 O -0.00764 -0.00210 0.49874 31 O -0.45664 0.00837 -0.69686 32 O 0.45875 0.00562 -0.68912 33 O -0.00630 -0.00856 0.01820 34 O -0.02500 0.04821 0.51040 35 O 0.00505 0.00851 -0.04229 36 O -0.01096 0.01377 -0.03661 37 O 0.01691 -0.07132 0.02082 38 O -0.00026 -0.00880 -0.01436 39 O -0.00736 -0.00138 0.00159 40 O -0.02286 -0.00989 0.01288 41 O 0.00289 -0.02529 0.00105 42 O 0.01743 0.01837 -0.00899 43 O 0.02577 0.01303 -0.01450 44 O -0.00415 0.00251 1.35746 45 O 0.03020 -0.00095 1.35475 46 O -0.00119 -0.00132 1.35592 47 Ru -0.00022 0.01728 1.68059 48 Ru -0.03246 0.02772 -2.32083 49 Ru 0.03488 -0.01573 0.29798 50 Ru 0.02300 0.10798 -0.36038 51 Ru -0.00977 -0.01412 0.01716 52 Ru 0.00551 -0.00982 -0.01258 53 Ru -0.00492 -0.00461 0.01388 54 Ru 0.01941 0.05432 0.12935 55 Ru -0.00468 0.00172 1.74081 56 Ru -0.03468 -0.00248 -2.29909 57 Ru -0.03374 -0.01818 0.41282 58 Ru 0.02298 -0.01922 -0.33567 59 Ru -0.01187 0.01039 -0.01982 60 Ru 0.00444 0.04202 -0.00261 61 Ru 0.10051 0.01912 -0.09125 62 Ru 0.00128 -0.02378 1.69396 63 Ru 0.01077 -0.02811 -2.32781 64 Ru 0.03476 0.02263 0.26267 65 Ru 0.02831 -0.09020 -0.38047 66 Ru -0.00859 0.00817 0.02878 67 Ru 0.00254 -0.02622 0.02984 68 Ru -0.02211 -0.05494 0.01467 69 O 0.02739 0.03913 0.00911 70 O -0.02908 -0.02943 0.02163 71 O 0.01703 0.01339 -0.00743 72 O -0.00356 0.00131 -0.01161 73 Ni 0.00507 -0.03668 -0.01707 74 Ni 0.01672 0.03788 -0.04332 75 O -0.07691 0.01986 0.09549 76 H -0.03508 0.08443 0.00704 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195836 0.000292 20.164165 ( 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 0.016161 -0.041424 23.328449 ( 0.0000, 0.0000, 0.0000) 9 O 3.188761 -0.003078 22.710091 ( 0.0000, 0.0000, 0.0000) 10 O 1.233326 1.541648 21.414448 ( 0.0000, 0.0000, 0.0000) 11 O 5.146566 1.540016 21.424441 ( 0.0000, 0.0000, 0.0000) 12 O 0.004096 0.030378 25.762885 ( 0.0000, 0.0000, 0.0000) 13 O 4.447363 1.512022 24.633199 ( 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 3.191357 3.102292 20.172550 ( 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 0.003440 3.060096 23.393055 ( 0.0000, 0.0000, 0.0000) 23 O 3.205737 3.102920 22.672396 ( 0.0000, 0.0000, 0.0000) 24 O 1.238523 4.643969 21.410563 ( 0.0000, 0.0000, 0.0000) 25 O 5.140479 4.641546 21.419279 ( 0.0000, 0.0000, 0.0000) 26 O -0.073895 3.130627 25.884297 ( 0.0000, 0.0000, 0.0000) 27 O 4.434738 4.729950 24.595241 ( 0.0000, 0.0000, 0.0000) 28 O 1.987965 4.702187 24.629104 ( 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 3.195438 6.211678 20.167190 ( 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 0.015751 6.211042 23.313466 ( 0.0000, 0.0000, 0.0000) 38 O 3.190441 6.215813 22.661329 ( 0.0000, 0.0000, 0.0000) 39 O 1.243824 7.761055 21.393202 ( 0.0000, 0.0000, 0.0000) 40 O 5.132290 7.759983 21.399044 ( 0.0000, 0.0000, 0.0000) 41 O 0.012095 6.256634 25.727084 ( 0.0000, 0.0000, 0.0000) 42 O 4.432918 7.751493 24.577882 ( 0.0000, 0.0000, 0.0000) 43 O 1.984330 7.749484 24.584929 ( 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 -0.008787 -0.020605 21.411939 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185058 1.531641 21.445778 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214348 -0.031193 24.863239 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011020 1.469491 24.627239 ( 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 -0.008296 3.096802 21.446785 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.183204 4.674087 21.438107 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225820 3.130495 24.672541 ( 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 -0.012244 6.193613 21.439707 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.181637 7.767953 21.448370 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210772 6.221094 24.921601 ( 0.0000, 0.0000, 0.0000) 69 O 3.216879 6.262773 26.599333 ( 0.0000, 0.0000, 0.0000) 70 O 3.239346 3.144084 26.575791 ( 0.0000, 0.0000, 0.0000) 71 O 3.215941 -0.056402 26.554508 ( 0.0000, 0.0000, 0.0000) 72 O 1.979014 1.545333 24.668178 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.013910 7.739165 24.572407 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011702 4.739258 24.590504 ( 0.0000, 0.0000, 1.1000) 75 O 2.271271 3.141592 27.402448 ( 0.0000, 0.0000, 0.0000) 76 H 0.684655 3.145186 26.522447 ( 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 08:35:08 -3.62 +inf -536.584017 3 1 -0.0000 iter: 2 08:36:09 -3.94 -3.01 -536.763786 3 1 +0.0000 iter: 3 08:37:11 -4.19 -2.44 -536.568964 3 1 +0.0000 iter: 4 08:38:12 -4.95 -3.71 -536.568395 2 1 +0.0000 iter: 5 08:39:13 -5.19 -3.81 -536.567894 3 1 -0.0000 iter: 6 08:40:14 -5.56 -3.96 -536.567902 2 1 -0.0000 iter: 7 08:41:14 -5.77 -3.77 -536.567959 2 1 -0.0000 iter: 8 08:42:16 -6.26 -3.82 -536.567743 2 1 -0.0000 iter: 9 08:43:16 -6.56 -4.06 -536.567724 2 1 -0.0000 Converged after 9 iterations. Dipole moment: (-58.149487, -40.216233, -0.360183) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000022) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000007) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, -0.000006) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, -0.000000) 75 O ( 0.000000, 0.000000, -0.000003) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.485744 Potential: -564.299313 External: +0.000000 XC: -398.847161 Entropy (-ST): -0.420398 Local: +25.303205 -------------------------- Free energy: -536.777923 Extrapolated: -536.567724 Dipole-layer corrected work functions: 5.705044, 6.797807 eV Spin contamination: 0.000015 electrons Fermi level: -6.25143 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36662 0.30307 -6.36662 0.30307 0 347 -6.30598 0.24953 -6.30598 0.24953 0 348 -6.27862 0.21091 -6.27862 0.21091 0 349 -6.22495 0.12355 -6.22496 0.12355 1 346 -6.32816 0.27423 -6.32816 0.27423 1 347 -6.30515 0.24849 -6.30515 0.24849 1 348 -6.24287 0.15244 -6.24287 0.15244 1 349 -6.19676 0.08366 -6.19676 0.08366 No gap Forces in eV/Ang: 0 O -0.00748 0.04004 -0.34536 1 O -0.00462 -0.00057 0.48989 2 O -0.46072 -0.02205 -0.68884 3 O 0.46185 -0.01849 -0.68677 4 O -0.00858 -0.00800 -0.03307 5 O -0.02094 0.01401 0.37419 6 O 0.01308 0.01571 -0.05461 7 O -0.02221 0.00871 -0.07282 8 O 0.02288 -0.04713 -0.07685 9 O -0.01327 -0.01950 -0.02419 10 O -0.00583 -0.01712 -0.01811 11 O -0.00939 -0.02984 -0.00830 12 O 0.03599 0.01272 -0.04414 13 O 0.02252 0.00279 -0.02837 14 O -0.00534 -0.00116 -0.38644 15 O 0.02009 0.01242 0.43959 16 O -0.46377 0.01454 -0.68970 17 O 0.47099 0.01162 -0.69000 18 O -0.01170 -0.02213 -0.00656 19 O -0.03098 -0.11122 0.34873 20 O -0.02031 -0.03567 -0.04067 21 O 0.01756 -0.03124 -0.05966 22 O 0.02853 -0.02874 -0.00470 23 O -0.01564 0.00482 0.03690 24 O -0.01219 -0.00885 0.00348 25 O -0.00112 0.00352 0.01416 26 O -0.00451 0.14419 -0.01200 27 O 0.00805 0.01496 0.00428 28 O 0.02174 0.00396 0.07693 29 O -0.00759 -0.04949 -0.34141 30 O -0.00774 -0.00195 0.49884 31 O -0.45566 0.00824 -0.69458 32 O 0.45792 0.00553 -0.68678 33 O -0.01376 -0.01797 0.00333 34 O -0.02446 0.04346 0.51184 35 O 0.00489 0.00800 -0.04238 36 O -0.01156 0.01337 -0.03679 37 O 0.04225 -0.06139 0.03986 38 O -0.01074 0.00542 0.01418 39 O -0.01114 -0.03150 -0.03178 40 O -0.03820 -0.04208 -0.00770 41 O 0.01388 0.02728 0.02274 42 O 0.05503 0.04029 -0.02179 43 O 0.04221 0.02260 -0.02099 44 O -0.00377 0.00279 1.36594 45 O 0.02926 -0.00084 1.36239 46 O -0.00063 -0.00150 1.36349 47 Ru -0.00016 0.01735 1.68081 48 Ru -0.03312 0.02712 -2.31204 49 Ru 0.03496 -0.01736 0.31072 50 Ru 0.02535 0.10966 -0.35824 51 Ru -0.00394 0.01822 0.02910 52 Ru 0.01223 0.00171 -0.00269 53 Ru -0.01046 -0.00970 -0.02535 54 Ru -0.00578 0.04597 0.07718 55 Ru -0.00443 0.00165 1.74104 56 Ru -0.03572 -0.00215 -2.29154 57 Ru -0.03587 -0.01921 0.42350 58 Ru 0.02526 -0.02174 -0.33529 59 Ru -0.00182 0.02570 -0.02786 60 Ru 0.01364 0.00008 -0.00449 61 Ru 0.03916 0.00874 -0.01934 62 Ru 0.00128 -0.02373 1.69453 63 Ru 0.01095 -0.02777 -2.31921 64 Ru 0.03454 0.02323 0.27608 65 Ru 0.03106 -0.09337 -0.37692 66 Ru 0.00231 0.01934 0.02698 67 Ru 0.01370 0.01175 0.01646 68 Ru -0.03514 -0.03785 0.01676 69 O 0.07083 0.12411 0.00741 70 O 0.06263 -0.04521 -0.05152 71 O 0.03093 0.00050 0.01761 72 O 0.03556 0.00927 -0.03205 73 Ni 0.00752 -0.02196 -0.00161 74 Ni 0.01075 0.01971 -0.05338 75 O -0.18520 0.00887 0.08590 76 H -0.06041 0.11710 0.00486 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195483 -0.000033 20.163284 ( 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 0.017442 -0.043458 23.325672 ( 0.0000, 0.0000, 0.0000) 9 O 3.188150 -0.004004 22.708979 ( 0.0000, 0.0000, 0.0000) 10 O 1.232989 1.540905 21.413905 ( 0.0000, 0.0000, 0.0000) 11 O 5.146117 1.538787 21.424488 ( 0.0000, 0.0000, 0.0000) 12 O 0.005654 0.030459 25.760933 ( 0.0000, 0.0000, 0.0000) 13 O 4.448245 1.511931 24.631741 ( 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 3.190849 3.101581 20.172439 ( 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 0.004704 3.059046 23.393120 ( 0.0000, 0.0000, 0.0000) 23 O 3.205529 3.103066 22.674060 ( 0.0000, 0.0000, 0.0000) 24 O 1.237988 4.643442 21.410823 ( 0.0000, 0.0000, 0.0000) 25 O 5.140349 4.641398 21.420108 ( 0.0000, 0.0000, 0.0000) 26 O -0.074891 3.136628 25.883841 ( 0.0000, 0.0000, 0.0000) 27 O 4.434727 4.730532 24.595953 ( 0.0000, 0.0000, 0.0000) 28 O 1.988996 4.702465 24.632759 ( 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 3.194860 6.210846 20.167216 ( 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 0.017807 6.208957 23.315136 ( 0.0000, 0.0000, 0.0000) 38 O 3.189828 6.215868 22.661969 ( 0.0000, 0.0000, 0.0000) 39 O 1.243324 7.759505 21.391677 ( 0.0000, 0.0000, 0.0000) 40 O 5.130980 7.758135 21.398744 ( 0.0000, 0.0000, 0.0000) 41 O 0.013049 6.258433 25.728405 ( 0.0000, 0.0000, 0.0000) 42 O 4.435178 7.753269 24.576892 ( 0.0000, 0.0000, 0.0000) 43 O 1.986145 7.750535 24.584262 ( 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 -0.009043 -0.020032 21.412029 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185148 1.531514 21.445638 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214300 -0.031395 24.862404 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011377 1.471193 24.629275 ( 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 -0.008441 3.097333 21.446102 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.183392 4.674035 21.438076 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225963 3.130403 24.672992 ( 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 -0.012388 6.193655 21.440272 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.181824 7.768137 21.448555 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210138 6.220859 24.921915 ( 0.0000, 0.0000, 0.0000) 69 O 3.220215 6.268585 26.599440 ( 0.0000, 0.0000, 0.0000) 70 O 3.237741 3.141539 26.576585 ( 0.0000, 0.0000, 0.0000) 71 O 3.217419 -0.056459 26.555246 ( 0.0000, 0.0000, 0.0000) 72 O 1.980417 1.545260 24.667196 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.014732 7.738745 24.572551 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012275 4.739837 24.589452 ( 0.0000, 0.0000, 1.1000) 75 O 2.266542 3.141869 27.402480 ( 0.0000, 0.0000, 0.0000) 76 H 0.681823 3.151314 26.522771 ( 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 08:45:33 -3.17 +inf -537.333187 3 1 -0.0000 iter: 2 08:46:34 -2.38 -2.13 -548.677043 4 1 -0.0000 iter: 3 08:47:35 -2.74 -1.58 -536.971756 4 1 -0.0000 iter: 4 08:48:36 -3.02 -2.32 -536.584429 3 1 -0.0000 iter: 5 08:49:37 -3.57 -3.18 -536.580631 3 1 -0.0000 iter: 6 08:50:38 -4.50 -3.12 -536.573959 3 1 -0.0000 iter: 7 08:51:38 -4.67 -3.46 -536.570853 3 1 -0.0000 iter: 8 08:52:39 -5.24 -3.55 -536.570417 2 1 -0.0000 iter: 9 08:53:40 -5.63 -3.61 -536.569809 2 1 -0.0000 iter: 10 08:54:41 -5.81 -3.79 -536.569737 2 1 -0.0000 iter: 11 08:55:42 -6.09 -3.76 -536.569557 2 1 -0.0000 iter: 12 08:56:42 -6.33 -3.86 -536.569562 2 1 -0.0000 iter: 13 08:57:43 -6.24 -3.90 -536.569466 2 1 -0.0000 iter: 14 08:58:45 -6.75 -3.90 -536.569420 2 1 -0.0000 iter: 15 08:59:46 -6.42 -4.03 -536.569354 2 1 -0.0000 Converged after 15 iterations. Dipole moment: (-58.506212, -39.947880, -0.360028) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000020) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000005) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000004) 62 Ru ( 0.000000, 0.000000, -0.000004) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000000) 75 O ( 0.000000, 0.000000, -0.000003) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.393796 Potential: -564.265226 External: +0.000000 XC: -398.795176 Entropy (-ST): -0.419977 Local: +25.307241 -------------------------- Free energy: -536.779343 Extrapolated: -536.569354 Dipole-layer corrected work functions: 5.707294, 6.799588 eV Spin contamination: 0.000010 electrons Fermi level: -6.25344 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36781 0.30261 -6.36781 0.30261 0 347 -6.30691 0.24816 -6.30691 0.24816 0 348 -6.28117 0.21173 -6.28117 0.21173 0 349 -6.22873 0.12630 -6.22873 0.12630 1 346 -6.33039 0.27444 -6.33039 0.27444 1 347 -6.30699 0.24826 -6.30699 0.24826 1 348 -6.24393 0.15087 -6.24394 0.15087 1 349 -6.19842 0.08322 -6.19842 0.08323 No gap Forces in eV/Ang: 0 O -0.00725 0.04146 -0.34671 1 O -0.00396 -0.00112 0.48654 2 O -0.46440 -0.02208 -0.69123 3 O 0.46537 -0.01859 -0.68884 4 O -0.00268 -0.00231 -0.00831 5 O -0.02511 0.01778 0.35401 6 O 0.01258 0.01579 -0.05958 7 O -0.02122 0.00845 -0.07990 8 O 0.00536 -0.00196 -0.04250 9 O -0.00596 -0.01649 -0.00930 10 O -0.00769 -0.00878 -0.01756 11 O -0.01626 -0.00944 -0.01019 12 O 0.02154 0.07009 0.01411 13 O 0.03049 0.03409 0.01228 14 O -0.00488 0.00291 -0.39026 15 O 0.02100 0.01187 0.43656 16 O -0.46784 0.01451 -0.69198 17 O 0.47491 0.01167 -0.69193 18 O -0.00145 -0.01687 0.00554 19 O -0.03570 -0.10841 0.36682 20 O -0.02065 -0.03656 -0.04399 21 O 0.01865 -0.03180 -0.06511 22 O 0.02499 -0.00270 -0.00929 23 O -0.00707 0.00093 0.02233 24 O -0.00674 -0.01260 0.00002 25 O -0.01131 -0.00619 0.00641 26 O 0.00219 0.07533 -0.04821 27 O 0.00150 0.00989 -0.01540 28 O 0.00832 0.01616 0.05398 29 O -0.00817 -0.05206 -0.34436 30 O -0.00706 -0.00161 0.49611 31 O -0.45920 0.00830 -0.69704 32 O 0.46151 0.00572 -0.68882 33 O -0.00779 -0.03144 0.01667 34 O -0.02830 0.04033 0.50743 35 O 0.00519 0.00714 -0.04676 36 O -0.01114 0.01256 -0.04319 37 O 0.02963 -0.09126 0.02337 38 O -0.00791 0.00107 0.00059 39 O -0.01575 -0.01331 -0.00344 40 O -0.00886 -0.01706 0.01658 41 O 0.00286 0.01772 0.00039 42 O 0.03407 0.03069 -0.01364 43 O 0.03742 0.01563 -0.02490 44 O -0.00402 0.00261 1.36087 45 O 0.03005 -0.00041 1.35819 46 O -0.00127 -0.00153 1.35964 47 Ru -0.00024 0.01742 1.67753 48 Ru -0.03300 0.02661 -2.33081 49 Ru 0.03352 -0.01586 0.29728 50 Ru 0.02544 0.10442 -0.36780 51 Ru -0.01045 -0.05189 0.00150 52 Ru -0.00492 -0.00178 -0.01979 53 Ru 0.04320 0.01342 0.04438 54 Ru 0.01292 0.00062 0.00632 55 Ru -0.00464 0.00188 1.73854 56 Ru -0.03513 -0.00185 -2.30976 57 Ru -0.03625 -0.01996 0.41673 58 Ru 0.02411 -0.01485 -0.34131 59 Ru -0.00697 -0.02552 -0.00709 60 Ru -0.00170 0.00044 -0.00132 61 Ru 0.05845 -0.00426 -0.05421 62 Ru 0.00119 -0.02387 1.69190 63 Ru 0.01069 -0.02707 -2.33824 64 Ru 0.03246 0.01961 0.26640 65 Ru 0.03081 -0.08824 -0.38161 66 Ru -0.01192 -0.00462 0.01208 67 Ru -0.01064 -0.03189 0.00120 68 Ru 0.03099 -0.00274 0.00376 69 O 0.05789 0.08427 0.01232 70 O -0.00068 -0.03730 -0.05315 71 O 0.02316 0.01038 -0.03773 72 O 0.01146 0.01240 -0.00048 73 Ni -0.00106 -0.00768 -0.02491 74 Ni 0.00167 0.01814 -0.01684 75 O -0.14486 0.00824 0.07514 76 H -0.01986 0.09309 0.02975 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194738 -0.000473 20.162001 ( 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 0.020004 -0.046235 23.319757 ( 0.0000, 0.0000, 0.0000) 9 O 3.186901 -0.006229 22.706776 ( 0.0000, 0.0000, 0.0000) 10 O 1.232195 1.539471 21.412506 ( 0.0000, 0.0000, 0.0000) 11 O 5.144393 1.536522 21.424704 ( 0.0000, 0.0000, 0.0000) 12 O 0.009575 0.033454 25.757899 ( 0.0000, 0.0000, 0.0000) 13 O 4.451257 1.513149 24.630747 ( 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 3.189829 3.099751 20.172897 ( 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 0.007995 3.057274 23.392127 ( 0.0000, 0.0000, 0.0000) 23 O 3.205228 3.103030 22.678511 ( 0.0000, 0.0000, 0.0000) 24 O 1.236811 4.641586 21.411411 ( 0.0000, 0.0000, 0.0000) 25 O 5.139538 4.640414 21.422195 ( 0.0000, 0.0000, 0.0000) 26 O -0.076616 3.149820 25.879238 ( 0.0000, 0.0000, 0.0000) 27 O 4.434020 4.732065 24.597409 ( 0.0000, 0.0000, 0.0000) 28 O 1.990897 4.704265 24.642722 ( 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 3.193381 6.207382 20.168151 ( 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 0.023178 6.202406 23.319106 ( 0.0000, 0.0000, 0.0000) 38 O 3.188207 6.215670 22.662829 ( 0.0000, 0.0000, 0.0000) 39 O 1.241498 7.756404 21.389110 ( 0.0000, 0.0000, 0.0000) 40 O 5.128661 7.754326 21.399563 ( 0.0000, 0.0000, 0.0000) 41 O 0.015187 6.261850 25.731328 ( 0.0000, 0.0000, 0.0000) 42 O 4.440669 7.757601 24.574556 ( 0.0000, 0.0000, 0.0000) 43 O 1.991071 7.753152 24.581796 ( 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 -0.010061 -0.020722 21.411271 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184422 1.530652 21.445449 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216518 -0.031423 24.862391 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013293 1.474182 24.630833 ( 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 -0.009147 3.096626 21.444352 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182988 4.673827 21.439017 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227603 3.129947 24.671417 ( 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 -0.013333 6.192868 21.441317 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.181067 7.766462 21.448048 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210642 6.221569 24.922720 ( 0.0000, 0.0000, 0.0000) 69 O 3.228852 6.282847 26.600273 ( 0.0000, 0.0000, 0.0000) 70 O 3.233376 3.134006 26.578552 ( 0.0000, 0.0000, 0.0000) 71 O 3.221486 -0.056083 26.554574 ( 0.0000, 0.0000, 0.0000) 72 O 1.982896 1.544603 24.666036 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.017222 7.738380 24.573031 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013638 4.742195 24.587516 ( 0.0000, 0.0000, 1.1000) 75 O 2.254705 3.143771 27.401515 ( 0.0000, 0.0000, 0.0000) 76 H 0.674440 3.167557 26.524869 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:02:02 -2.51 +inf -538.565275 3 1 -0.0000 iter: 2 09:03:03 -2.07 -1.96 -563.794948 3 1 -0.0000 iter: 3 09:04:05 -2.23 -1.40 -536.751536 4 1 -0.0000 iter: 4 09:05:06 -3.37 -2.57 -536.611693 3 1 -0.0000 iter: 5 09:06:07 -3.95 -2.88 -536.595016 3 1 -0.0000 iter: 6 09:07:07 -4.20 -3.00 -536.593778 3 1 -0.0000 iter: 7 09:08:08 -4.25 -2.90 -536.586942 3 1 -0.0000 iter: 8 09:09:09 -4.63 -3.04 -536.572049 2 1 -0.0000 iter: 9 09:10:10 -4.85 -3.41 -536.570891 2 1 -0.0000 iter: 10 09:11:11 -5.03 -3.45 -536.570015 2 1 -0.0000 iter: 11 09:12:12 -5.35 -3.48 -536.570218 2 1 -0.0000 iter: 12 09:13:13 -5.67 -3.47 -536.569472 2 1 -0.0000 iter: 13 09:14:13 -5.66 -3.60 -536.569299 2 1 -0.0000 iter: 14 09:15:14 -5.61 -3.67 -536.569205 2 1 -0.0000 iter: 15 09:16:14 -5.90 -3.68 -536.569525 2 1 -0.0000 iter: 16 09:17:15 -5.81 -3.59 -536.569007 2 1 -0.0000 iter: 17 09:18:16 -5.56 -3.78 -536.568859 2 1 -0.0000 iter: 18 09:19:16 -5.62 -3.88 -536.568744 2 1 -0.0000 iter: 19 09:20:17 -5.87 -3.93 -536.569023 2 1 -0.0000 iter: 20 09:21:18 -6.23 -3.73 -536.568632 2 1 -0.0000 iter: 21 09:22:19 -6.36 -4.03 -536.568599 2 1 -0.0000 Converged after 21 iterations. Dipole moment: (-59.404630, -39.679559, -0.363657) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000008) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000000) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000004) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000000) 75 O ( 0.000000, 0.000000, -0.000003) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.134872 Potential: -564.090334 External: +0.000000 XC: -398.719344 Entropy (-ST): -0.420039 Local: +25.316227 -------------------------- Free energy: -536.778619 Extrapolated: -536.568599 Dipole-layer corrected work functions: 5.703116, 6.806420 eV Spin contamination: 0.000012 electrons Fermi level: -6.25477 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36633 0.30101 -6.36633 0.30101 0 347 -6.30986 0.25020 -6.30986 0.25020 0 348 -6.28253 0.21179 -6.28253 0.21179 0 349 -6.22906 0.12474 -6.22906 0.12474 1 346 -6.33162 0.27434 -6.33162 0.27434 1 347 -6.30895 0.24906 -6.30895 0.24906 1 348 -6.24606 0.15219 -6.24606 0.15219 1 349 -6.19967 0.08313 -6.19967 0.08313 No gap Forces in eV/Ang: 0 O -0.00756 0.03984 -0.34162 1 O -0.00378 -0.00138 0.48574 2 O -0.46346 -0.02174 -0.68738 3 O 0.46441 -0.01837 -0.68496 4 O 0.01088 -0.01231 0.05213 5 O -0.03502 0.01422 0.35698 6 O 0.01500 0.01727 -0.05764 7 O -0.02325 0.00988 -0.08214 8 O -0.01515 0.10725 0.19549 9 O 0.00803 0.02529 0.01383 10 O 0.00635 0.04290 -0.00758 11 O 0.01610 0.07065 -0.01404 12 O -0.00067 0.05280 0.09920 13 O -0.02489 0.01442 0.03457 14 O -0.00550 0.00495 -0.38426 15 O 0.02127 0.01049 0.43460 16 O -0.46738 0.01421 -0.68786 17 O 0.47459 0.01142 -0.68742 18 O 0.02000 0.02341 0.01743 19 O -0.04444 -0.11185 0.34765 20 O -0.02002 -0.03874 -0.03835 21 O 0.01864 -0.03452 -0.06437 22 O -0.00579 0.04278 -0.01527 23 O -0.01598 -0.00198 -0.09507 24 O 0.02568 0.02896 -0.00747 25 O -0.00039 0.01085 -0.01774 26 O -0.06629 -0.17745 -0.04711 27 O 0.02670 -0.01334 -0.02206 28 O -0.01672 -0.01108 0.01534 29 O -0.00861 -0.05377 -0.33988 30 O -0.00642 -0.00187 0.49447 31 O -0.45823 0.00831 -0.69310 32 O 0.46090 0.00601 -0.68445 33 O 0.01265 0.02355 -0.00372 34 O -0.03565 0.02877 0.51487 35 O 0.00400 0.00247 -0.03663 36 O -0.00927 0.00832 -0.03900 37 O 0.00652 0.08511 -0.10814 38 O 0.00419 0.00231 -0.00260 39 O 0.01869 0.05628 0.03831 40 O 0.07501 0.07292 0.01499 41 O -0.00852 -0.03300 -0.04630 42 O -0.06990 -0.05940 -0.01891 43 O -0.07208 -0.03507 -0.01969 44 O -0.00391 0.00281 1.37188 45 O 0.03101 0.00104 1.37081 46 O -0.00260 -0.00201 1.37025 47 Ru -0.00030 0.01762 1.68197 48 Ru -0.03392 0.02494 -2.31143 49 Ru 0.03506 -0.01567 0.29271 50 Ru 0.02696 0.10108 -0.36598 51 Ru -0.02216 -0.09602 -0.03753 52 Ru -0.01872 -0.00154 0.00965 53 Ru 0.11150 0.04818 0.02146 54 Ru 0.03648 -0.03513 -0.06952 55 Ru -0.00455 0.00206 1.74456 56 Ru -0.03620 -0.00050 -2.29199 57 Ru -0.03687 -0.02132 0.43153 58 Ru 0.02358 -0.01183 -0.33225 59 Ru -0.01784 -0.05408 0.00928 60 Ru -0.01374 -0.06594 0.03206 61 Ru 0.05905 -0.01160 0.08068 62 Ru 0.00109 -0.02413 1.69826 63 Ru 0.01073 -0.02572 -2.31906 64 Ru 0.03203 0.01582 0.28301 65 Ru 0.03206 -0.08760 -0.37621 66 Ru -0.02041 -0.03865 0.04213 67 Ru -0.04155 -0.01552 -0.00222 68 Ru 0.11157 0.08287 0.05107 69 O -0.00236 -0.00183 -0.02163 70 O -0.15382 -0.02807 0.14409 71 O -0.00304 0.00663 -0.03430 72 O -0.03736 0.01766 0.01982 73 Ni 0.01307 0.02604 -0.06298 74 Ni 0.00040 -0.01338 0.02877 75 O 0.09781 -0.00629 -0.07309 76 H 0.00084 0.06414 0.02054 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194973 -0.000385 20.162863 ( 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 0.019337 -0.044049 23.322919 ( 0.0000, 0.0000, 0.0000) 9 O 3.187261 -0.005518 22.707287 ( 0.0000, 0.0000, 0.0000) 10 O 1.232490 1.540235 21.412723 ( 0.0000, 0.0000, 0.0000) 11 O 5.144751 1.537692 21.424607 ( 0.0000, 0.0000, 0.0000) 12 O 0.008938 0.033519 25.759487 ( 0.0000, 0.0000, 0.0000) 13 O 4.450613 1.513187 24.631832 ( 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 3.190207 3.100307 20.173034 ( 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 0.007327 3.057985 23.391850 ( 0.0000, 0.0000, 0.0000) 23 O 3.205113 3.102910 22.677306 ( 0.0000, 0.0000, 0.0000) 24 O 1.237328 4.642119 21.411224 ( 0.0000, 0.0000, 0.0000) 25 O 5.139632 4.640621 21.421672 ( 0.0000, 0.0000, 0.0000) 26 O -0.076456 3.145455 25.879045 ( 0.0000, 0.0000, 0.0000) 27 O 4.434347 4.731653 24.596998 ( 0.0000, 0.0000, 0.0000) 28 O 1.990082 4.703998 24.641144 ( 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 3.193721 6.207996 20.168093 ( 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 0.022284 6.204524 23.317401 ( 0.0000, 0.0000, 0.0000) 38 O 3.188531 6.215628 22.662466 ( 0.0000, 0.0000, 0.0000) 39 O 1.241881 7.757611 21.390082 ( 0.0000, 0.0000, 0.0000) 40 O 5.129925 7.755781 21.399763 ( 0.0000, 0.0000, 0.0000) 41 O 0.014717 6.260493 25.730337 ( 0.0000, 0.0000, 0.0000) 42 O 4.438996 7.756123 24.574818 ( 0.0000, 0.0000, 0.0000) 43 O 1.989616 7.752272 24.581932 ( 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 -0.010088 -0.021350 21.411247 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184240 1.530708 21.445972 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217244 -0.031122 24.862499 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013257 1.473124 24.629227 ( 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 -0.009205 3.096158 21.444551 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182780 4.673238 21.439551 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.228149 3.130111 24.671742 ( 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 -0.013345 6.192654 21.441507 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180670 7.766390 21.447901 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211444 6.222085 24.923216 ( 0.0000, 0.0000, 0.0000) 69 O 3.227142 6.279978 26.600079 ( 0.0000, 0.0000, 0.0000) 70 O 3.234028 3.134932 26.578879 ( 0.0000, 0.0000, 0.0000) 71 O 3.220795 -0.055985 26.554104 ( 0.0000, 0.0000, 0.0000) 72 O 1.981804 1.544692 24.666575 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.017060 7.738805 24.572663 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013368 4.741962 24.588051 ( 0.0000, 0.0000, 1.1000) 75 O 2.257439 3.143812 27.401343 ( 0.0000, 0.0000, 0.0000) 76 H 0.675424 3.165165 26.524728 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:24:36 -3.36 +inf -537.292363 3 1 -0.0000 iter: 2 09:25:37 -2.43 -2.15 -547.603900 4 1 -0.0000 iter: 3 09:26:38 -2.82 -1.59 -537.152235 4 1 -0.0000 iter: 4 09:27:39 -3.01 -2.24 -536.600300 3 1 -0.0000 iter: 5 09:28:39 -3.44 -2.96 -536.577751 3 1 -0.0000 iter: 6 09:29:40 -4.35 -3.22 -536.574469 3 1 -0.0000 iter: 7 09:30:41 -4.84 -3.47 -536.572202 3 1 -0.0000 iter: 8 09:31:42 -5.20 -3.70 -536.571642 2 1 -0.0000 iter: 9 09:32:43 -5.59 -3.73 -536.572201 2 1 -0.0000 iter: 10 09:33:43 -5.60 -3.57 -536.571143 2 1 -0.0000 iter: 11 09:34:44 -5.79 -3.88 -536.571093 2 1 -0.0000 iter: 12 09:35:44 -5.95 -3.97 -536.571137 2 1 -0.0000 iter: 13 09:36:45 -6.14 -4.05 -536.571208 2 1 -0.0000 Converged after 13 iterations. Dipole moment: (-59.215759, -39.935294, -0.359178) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000010) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000006) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000003) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000000) 75 O ( 0.000000, 0.000000, -0.000005) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.269937 Potential: -564.180120 External: +0.000000 XC: -398.774693 Entropy (-ST): -0.419521 Local: +25.323428 -------------------------- Free energy: -536.780969 Extrapolated: -536.571208 Dipole-layer corrected work functions: 5.707585, 6.797301 eV Spin contamination: 0.000012 electrons Fermi level: -6.25244 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36604 0.30218 -6.36604 0.30218 0 347 -6.30628 0.24862 -6.30628 0.24862 0 348 -6.28025 0.21185 -6.28025 0.21185 0 349 -6.22838 0.12731 -6.22838 0.12731 1 346 -6.32944 0.27449 -6.32944 0.27449 1 347 -6.30621 0.24854 -6.30621 0.24854 1 348 -6.24285 0.15072 -6.24285 0.15072 1 349 -6.19726 0.08301 -6.19726 0.08301 No gap Forces in eV/Ang: 0 O -0.00776 0.03965 -0.34840 1 O -0.00423 -0.00190 0.48682 2 O -0.46353 -0.02183 -0.69345 3 O 0.46458 -0.01840 -0.69103 4 O 0.00941 -0.00650 0.04498 5 O -0.02884 0.01496 0.36552 6 O 0.01260 0.01574 -0.05812 7 O -0.02203 0.00866 -0.07870 8 O -0.01726 0.14043 0.20508 9 O 0.00580 0.03974 0.02868 10 O 0.02077 0.05074 -0.00915 11 O 0.01769 0.07533 -0.01689 12 O -0.00476 0.04099 0.08744 13 O -0.02940 0.01131 0.02910 14 O -0.00527 0.00180 -0.39019 15 O 0.02166 0.01134 0.43630 16 O -0.46727 0.01435 -0.69409 17 O 0.47450 0.01144 -0.69388 18 O 0.01622 0.02483 0.00140 19 O -0.03825 -0.11293 0.34559 20 O -0.02102 -0.03772 -0.04419 21 O 0.01825 -0.03327 -0.06617 22 O -0.00878 0.03706 -0.03301 23 O -0.00613 -0.00044 -0.08618 24 O 0.03417 0.04037 -0.01120 25 O 0.00504 0.02378 -0.02294 26 O -0.03152 -0.14065 -0.03758 27 O 0.02668 -0.03157 -0.02851 28 O -0.03578 -0.01440 -0.00161 29 O -0.00916 -0.05198 -0.34489 30 O -0.00685 -0.00098 0.49471 31 O -0.45831 0.00818 -0.69893 32 O 0.46107 0.00593 -0.69052 33 O 0.01173 0.03458 0.00113 34 O -0.02983 0.03484 0.51036 35 O 0.00483 0.00455 -0.04387 36 O -0.01161 0.01016 -0.04170 37 O 0.01548 0.06341 -0.10420 38 O 0.00054 -0.00554 -0.02160 39 O 0.03077 0.07745 0.04320 40 O 0.08112 0.09162 0.01610 41 O -0.00665 -0.06950 -0.04558 42 O -0.09746 -0.05909 0.00402 43 O -0.07936 -0.04302 -0.01592 44 O -0.00394 0.00288 1.36423 45 O 0.02982 0.00038 1.36213 46 O -0.00176 -0.00161 1.36312 47 Ru -0.00029 0.01711 1.67227 48 Ru -0.03300 0.02532 -2.33121 49 Ru 0.03400 -0.01095 0.29417 50 Ru 0.02857 0.10031 -0.36950 51 Ru -0.00435 -0.03495 -0.02022 52 Ru -0.01555 -0.01158 -0.02661 53 Ru 0.04398 0.01633 0.00353 54 Ru 0.03705 0.00106 -0.03401 55 Ru -0.00470 0.00187 1.73316 56 Ru -0.03568 -0.00070 -2.31088 57 Ru -0.03765 -0.02193 0.42672 58 Ru 0.02655 -0.00934 -0.33857 59 Ru 0.00071 -0.01860 -0.00829 60 Ru -0.01206 -0.00827 -0.01103 61 Ru 0.01622 -0.00578 0.03046 62 Ru 0.00124 -0.02371 1.68693 63 Ru 0.01072 -0.02659 -2.33825 64 Ru 0.03035 0.01234 0.27178 65 Ru 0.03398 -0.09133 -0.38306 66 Ru -0.00256 -0.02736 0.00636 67 Ru -0.02316 -0.01370 0.00602 68 Ru 0.04350 0.04208 0.00449 69 O -0.02354 -0.03064 0.01884 70 O -0.14313 0.01005 0.06226 71 O -0.01373 -0.00367 -0.02447 72 O -0.03868 0.00937 -0.00019 73 Ni 0.01586 0.00646 -0.03513 74 Ni 0.01424 -0.01593 0.01586 75 O 0.05287 0.02913 -0.07773 76 H -0.01461 0.02980 -0.00627 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197170 0.000578 20.170225 ( 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 0.012734 -0.024698 23.351227 ( 0.0000, 0.0000, 0.0000) 9 O 3.190633 0.001419 22.712780 ( 0.0000, 0.0000, 0.0000) 10 O 1.235451 1.547258 21.414915 ( 0.0000, 0.0000, 0.0000) 11 O 5.148339 1.548388 21.423579 ( 0.0000, 0.0000, 0.0000) 12 O 0.002175 0.033175 25.773478 ( 0.0000, 0.0000, 0.0000) 13 O 4.444172 1.513118 24.641050 ( 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 3.193632 3.105508 20.173765 ( 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 0.000600 3.064531 23.389452 ( 0.0000, 0.0000, 0.0000) 23 O 3.204466 3.101964 22.665173 ( 0.0000, 0.0000, 0.0000) 24 O 1.242151 4.647399 21.409369 ( 0.0000, 0.0000, 0.0000) 25 O 5.140770 4.642939 21.416470 ( 0.0000, 0.0000, 0.0000) 26 O -0.074027 3.105528 25.878991 ( 0.0000, 0.0000, 0.0000) 27 O 4.437315 4.727418 24.592845 ( 0.0000, 0.0000, 0.0000) 28 O 1.982513 4.701180 24.624551 ( 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 3.197053 6.214431 20.167416 ( 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 0.013249 6.223686 23.301788 ( 0.0000, 0.0000, 0.0000) 38 O 3.191695 6.215275 22.658871 ( 0.0000, 0.0000, 0.0000) 39 O 1.245931 7.769281 21.399292 ( 0.0000, 0.0000, 0.0000) 40 O 5.141308 7.769691 21.401292 ( 0.0000, 0.0000, 0.0000) 41 O 0.010003 6.247265 25.721109 ( 0.0000, 0.0000, 0.0000) 42 O 4.422654 7.742428 24.578353 ( 0.0000, 0.0000, 0.0000) 43 O 1.975603 7.743977 24.583892 ( 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 -0.009643 -0.025435 21.411404 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183000 1.531126 21.449424 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.221449 -0.029196 24.863324 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012554 1.464008 24.615913 ( 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 -0.009105 3.093007 21.446441 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181197 4.669576 21.442666 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.231393 3.131620 24.673699 ( 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 -0.012806 6.191361 21.442022 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.177907 7.766271 21.447065 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.216860 6.225587 24.926138 ( 0.0000, 0.0000, 0.0000) 69 O 3.209704 6.250860 26.599014 ( 0.0000, 0.0000, 0.0000) 70 O 3.240691 3.145810 26.579819 ( 0.0000, 0.0000, 0.0000) 71 O 3.213473 -0.055562 26.550463 ( 0.0000, 0.0000, 0.0000) 72 O 1.972025 1.545603 24.671015 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.014896 7.742049 24.569936 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011026 4.739212 24.592918 ( 0.0000, 0.0000, 1.1000) 75 O 2.283061 3.144235 27.399871 ( 0.0000, 0.0000, 0.0000) 76 H 0.685953 3.139255 26.522512 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:39:00 -1.71 +inf -542.861028 3 1 +0.0000 iter: 2 09:40:01 -1.46 -1.71 -611.078299 35 1 +0.0000 iter: 3 09:41:02 -1.66 -1.27 -538.247749 34 1 -0.0000 iter: 4 09:42:03 -2.71 -1.99 -536.657483 3 1 -0.0000 iter: 5 09:43:04 -3.49 -2.52 -536.590037 3 1 -0.0000 iter: 6 09:44:05 -3.75 -2.69 -536.564389 2 1 -0.0000 iter: 7 09:45:06 -3.60 -2.76 -536.654711 3 1 -0.0000 iter: 8 09:46:06 -4.06 -2.53 -536.536736 3 1 -0.0000 iter: 9 09:47:07 -4.33 -2.95 -536.530927 3 1 -0.0000 iter: 10 09:48:07 -4.47 -3.01 -536.527217 2 1 -0.0000 iter: 11 09:49:08 -4.92 -3.09 -536.533321 3 1 -0.0000 iter: 12 09:50:09 -4.86 -2.96 -536.525913 3 1 -0.0000 iter: 13 09:51:10 -4.54 -3.08 -536.522211 2 1 -0.0000 iter: 14 09:52:12 -4.25 -3.25 -536.520968 2 1 -0.0000 iter: 15 09:53:13 -4.31 -3.34 -536.525036 2 1 -0.0000 iter: 16 09:54:14 -4.98 -3.16 -536.520079 3 1 -0.0000 iter: 17 09:55:15 -4.98 -3.43 -536.519592 2 1 -0.0000 iter: 18 09:56:16 -4.92 -3.52 -536.519162 2 1 -0.0000 iter: 19 09:57:17 -5.22 -3.59 -536.519542 2 1 -0.0000 iter: 20 09:58:17 -5.66 -3.52 -536.519278 3 1 -0.0000 iter: 21 09:59:18 -5.65 -3.51 -536.518801 2 1 -0.0000 iter: 22 10:00:19 -5.63 -3.72 -536.518805 2 1 -0.0000 iter: 23 10:01:20 -5.81 -3.75 -536.518942 2 1 -0.0000 iter: 24 10:02:21 -6.35 -3.75 -536.518823 2 1 -0.0000 iter: 25 10:03:22 -6.34 -3.73 -536.518857 2 1 -0.0000 iter: 26 10:04:23 -6.10 -3.83 -536.518817 2 1 -0.0000 iter: 27 10:05:23 -6.02 -3.87 -536.518811 2 1 -0.0000 iter: 28 10:06:24 -6.10 -3.90 -536.518782 2 1 -0.0000 iter: 29 10:07:25 -6.18 -3.75 -536.518718 2 1 -0.0000 iter: 30 10:08:26 -6.16 -3.98 -536.518630 2 1 -0.0000 iter: 31 10:09:27 -5.94 -4.03 -536.518596 2 1 -0.0000 iter: 32 10:10:27 -6.13 -4.08 -536.518538 2 1 -0.0000 Converged after 32 iterations. Dipole moment: (-57.414977, -42.196498, -0.344695) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000012) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000002) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000007) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000003) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000000) 75 O ( 0.000000, 0.000000, -0.000005) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +403.718582 Potential: -566.026310 External: +0.000000 XC: -399.270025 Entropy (-ST): -0.422653 Local: +25.270542 -------------------------- Free energy: -536.729865 Extrapolated: -536.518538 Dipole-layer corrected work functions: 5.708475, 6.754250 eV Spin contamination: 0.000013 electrons Fermi level: -6.23136 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.35412 0.30698 -6.35412 0.30698 0 347 -6.28462 0.24789 -6.28462 0.24789 0 348 -6.25672 0.20805 -6.25672 0.20805 0 349 -6.20706 0.12694 -6.20706 0.12694 1 346 -6.30712 0.27328 -6.30712 0.27328 1 347 -6.28366 0.24666 -6.28366 0.24666 1 348 -6.22170 0.15062 -6.22170 0.15062 1 349 -6.17752 0.08470 -6.17752 0.08470 No gap Forces in eV/Ang: 0 O -0.00691 0.03730 -0.35120 1 O -0.00615 -0.00206 0.49689 2 O -0.45888 -0.02143 -0.69455 3 O 0.46082 -0.01829 -0.69245 4 O -0.01915 -0.02671 -0.14470 5 O -0.01843 -0.01134 0.38041 6 O 0.01219 0.01443 -0.05696 7 O -0.02078 0.00715 -0.07458 8 O -0.01510 -0.45589 -0.69607 9 O -0.00885 -0.07678 0.01725 10 O -0.06969 -0.16440 -0.02273 11 O -0.05447 -0.19481 -0.01692 12 O 0.02893 0.00630 -0.17371 13 O 0.18529 0.01295 -0.05025 14 O -0.00516 -0.01099 -0.39014 15 O 0.01843 0.01443 0.45536 16 O -0.46021 0.01408 -0.69574 17 O 0.46902 0.01143 -0.69544 18 O -0.02728 -0.08693 -0.00434 19 O -0.03333 -0.11491 0.34872 20 O -0.01662 -0.03636 -0.04378 21 O 0.01362 -0.03241 -0.06388 22 O 0.02291 -0.02207 -0.00772 23 O 0.00839 -0.00932 0.22077 24 O -0.11285 -0.14703 0.02245 25 O -0.02266 -0.08427 0.03999 26 O 0.22449 0.23902 0.18080 27 O 0.03089 0.09495 0.01492 28 O 0.21622 0.06951 0.06876 29 O -0.00778 -0.04641 -0.34615 30 O -0.00925 0.00152 0.50879 31 O -0.45454 0.00815 -0.70084 32 O 0.45732 0.00512 -0.69266 33 O -0.02081 -0.08233 0.02826 34 O -0.02356 0.05200 0.51676 35 O 0.00145 0.01329 -0.04728 36 O -0.00715 0.01938 -0.03837 37 O 0.03099 -0.17886 0.27763 38 O 0.01073 -0.01954 0.05442 39 O -0.07783 -0.14015 -0.04486 40 O -0.26643 -0.18768 -0.00991 41 O 0.01340 0.14134 0.03002 42 O 0.33717 0.19927 -0.06571 43 O 0.28880 0.12719 0.00403 44 O -0.00462 0.00200 1.34780 45 O 0.02949 -0.00369 1.34268 46 O 0.00006 0.00073 1.34613 47 Ru -0.00042 0.01630 1.68296 48 Ru -0.03218 0.02965 -2.33336 49 Ru 0.04337 -0.01903 0.32547 50 Ru 0.01992 0.13427 -0.35968 51 Ru 0.05927 0.32637 0.13963 52 Ru 0.05478 0.05963 -0.09182 53 Ru -0.36865 -0.05780 -0.19719 54 Ru -0.02014 0.30748 0.60347 55 Ru -0.00500 0.00060 1.73833 56 Ru -0.03729 -0.00552 -2.31378 57 Ru -0.02310 -0.00555 0.41591 58 Ru 0.02424 -0.01484 -0.34349 59 Ru 0.02799 0.23358 -0.04271 60 Ru 0.05154 0.18773 -0.15338 61 Ru -0.19697 0.02439 -0.03712 62 Ru 0.00097 -0.02333 1.69094 63 Ru 0.01026 -0.02995 -2.33686 64 Ru 0.04501 0.02841 0.26858 65 Ru 0.02792 -0.09834 -0.37375 66 Ru 0.03922 0.15939 -0.11844 67 Ru 0.12017 0.05982 0.05083 68 Ru -0.36056 -0.26208 -0.23849 69 O 0.06956 0.09114 0.24963 70 O 0.50160 -0.05380 -0.48987 71 O 0.03797 0.01722 0.20507 72 O 0.24883 0.01849 -0.03876 73 Ni -0.05789 -0.08648 0.13571 74 Ni -0.01187 -0.03143 -0.19641 75 O -0.60555 -0.02092 0.45486 76 H -0.23938 0.01256 -0.14025 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195487 -0.000467 20.164499 ( 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 0.017748 -0.039993 23.329292 ( 0.0000, 0.0000, 0.0000) 9 O 3.187986 -0.003994 22.708656 ( 0.0000, 0.0000, 0.0000) 10 O 1.233024 1.541748 21.412955 ( 0.0000, 0.0000, 0.0000) 11 O 5.145541 1.540191 21.424088 ( 0.0000, 0.0000, 0.0000) 12 O 0.007627 0.033839 25.762780 ( 0.0000, 0.0000, 0.0000) 13 O 4.449567 1.513227 24.633762 ( 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 3.191048 3.101430 20.173204 ( 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 0.005944 3.059743 23.391124 ( 0.0000, 0.0000, 0.0000) 23 O 3.204827 3.102708 22.673828 ( 0.0000, 0.0000, 0.0000) 24 O 1.238352 4.643276 21.410739 ( 0.0000, 0.0000, 0.0000) 25 O 5.139787 4.641118 21.420402 ( 0.0000, 0.0000, 0.0000) 26 O -0.075882 3.136272 25.879378 ( 0.0000, 0.0000, 0.0000) 27 O 4.435605 4.730851 24.595844 ( 0.0000, 0.0000, 0.0000) 28 O 1.988917 4.703303 24.638181 ( 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 3.194493 6.209510 20.167864 ( 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 0.020679 6.209017 23.313573 ( 0.0000, 0.0000, 0.0000) 38 O 3.189235 6.215544 22.661928 ( 0.0000, 0.0000, 0.0000) 39 O 1.242810 7.760397 21.392256 ( 0.0000, 0.0000, 0.0000) 40 O 5.132423 7.759099 21.400088 ( 0.0000, 0.0000, 0.0000) 41 O 0.013675 6.257546 25.728028 ( 0.0000, 0.0000, 0.0000) 42 O 4.435529 7.753104 24.575341 ( 0.0000, 0.0000, 0.0000) 43 O 1.986573 7.750429 24.582175 ( 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 -0.009992 -0.022061 21.411223 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183832 1.530632 21.446309 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218135 -0.030565 24.862369 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013665 1.471560 24.626887 ( 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 -0.009195 3.095602 21.444802 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182326 4.672688 21.439895 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.228845 3.130455 24.672138 ( 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 -0.013248 6.192472 21.441447 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.179892 7.766303 21.447805 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212530 6.222923 24.923549 ( 0.0000, 0.0000, 0.0000) 69 O 3.223618 6.274161 26.600595 ( 0.0000, 0.0000, 0.0000) 70 O 3.234606 3.136806 26.579159 ( 0.0000, 0.0000, 0.0000) 71 O 3.219288 -0.055894 26.553558 ( 0.0000, 0.0000, 0.0000) 72 O 1.980169 1.545254 24.667387 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.016663 7.739421 24.571883 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013047 4.741282 24.588888 ( 0.0000, 0.0000, 1.1000) 75 O 2.261669 3.144070 27.401426 ( 0.0000, 0.0000, 0.0000) 76 H 0.676819 3.160705 26.523950 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:12:44 -1.91 +inf -538.346657 4 1 -0.0000 iter: 2 10:13:46 -2.05 -1.99 -558.030181 3 1 +0.0000 iter: 3 10:14:47 -2.34 -1.43 -536.693372 4 1 -0.0000 iter: 4 10:15:48 -3.29 -2.68 -536.624899 3 1 -0.0000 iter: 5 10:16:49 -3.72 -2.80 -536.601446 3 1 -0.0000 iter: 6 10:17:50 -3.61 -2.87 -536.640696 3 1 -0.0000 iter: 7 10:18:52 -4.31 -2.66 -536.583502 3 1 -0.0000 iter: 8 10:19:53 -4.67 -3.07 -536.582285 2 1 -0.0000 iter: 9 10:20:54 -4.56 -3.07 -536.577964 2 1 -0.0000 iter: 10 10:21:55 -4.64 -3.14 -536.576647 3 1 -0.0000 iter: 11 10:22:56 -4.56 -3.18 -536.590247 3 1 -0.0000 iter: 12 10:23:57 -4.83 -2.91 -536.573994 3 1 -0.0000 iter: 13 10:24:58 -4.97 -3.35 -536.573143 2 1 -0.0000 iter: 14 10:25:59 -4.74 -3.42 -536.572215 2 1 -0.0000 iter: 15 10:27:00 -4.51 -3.53 -536.571974 2 1 -0.0000 iter: 16 10:28:01 -5.18 -3.52 -536.579033 3 1 -0.0000 iter: 17 10:29:03 -4.97 -3.14 -536.571374 3 1 -0.0000 iter: 18 10:30:03 -5.20 -3.76 -536.571299 2 1 +0.0000 iter: 19 10:31:05 -5.34 -3.79 -536.571269 2 1 -0.0000 iter: 20 10:32:06 -5.91 -3.79 -536.572082 2 1 +0.0000 iter: 21 10:33:07 -5.97 -3.56 -536.571236 2 1 -0.0000 iter: 22 10:34:08 -6.18 -3.86 -536.571222 2 1 -0.0000 iter: 23 10:35:09 -6.22 -3.89 -536.571208 2 1 -0.0000 iter: 24 10:36:09 -6.31 -3.90 -536.571977 2 1 -0.0000 iter: 25 10:37:10 -6.22 -3.60 -536.571190 2 1 -0.0000 iter: 26 10:38:12 -6.15 -3.94 -536.571167 2 1 -0.0000 iter: 27 10:39:13 -5.93 -4.04 -536.571157 2 1 +0.0000 iter: 28 10:40:14 -5.85 -4.12 -536.571905 2 1 +0.0000 iter: 29 10:41:15 -6.14 -3.67 -536.571158 2 1 +0.0000 iter: 30 10:42:16 -6.22 -4.16 -536.571157 2 1 -0.0000 Converged after 30 iterations. Dipole moment: (-58.885700, -40.441928, -0.358804) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000004) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000007) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000000) 75 O ( 0.000000, 0.000000, -0.000004) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.051432 Potential: -563.926409 External: +0.000000 XC: -398.800720 Entropy (-ST): -0.420321 Local: +25.314701 -------------------------- Free energy: -536.781317 Extrapolated: -536.571157 Dipole-layer corrected work functions: 5.706059, 6.794639 eV Spin contamination: 0.000013 electrons Fermi level: -6.25035 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36585 0.30323 -6.36585 0.30323 0 347 -6.30460 0.24915 -6.30460 0.24915 0 348 -6.27748 0.21081 -6.27748 0.21081 0 349 -6.22525 0.12570 -6.22525 0.12569 1 346 -6.32700 0.27415 -6.32700 0.27415 1 347 -6.30381 0.24815 -6.30381 0.24815 1 348 -6.24120 0.15146 -6.24120 0.15146 1 349 -6.19556 0.08351 -6.19556 0.08351 No gap Forces in eV/Ang: 0 O -0.00701 0.03906 -0.34723 1 O -0.00497 -0.00179 0.48689 2 O -0.46020 -0.02184 -0.69161 3 O 0.46138 -0.01835 -0.68929 4 O 0.00321 0.00015 -0.01540 5 O -0.02356 0.01683 0.35601 6 O 0.00955 0.01347 -0.05287 7 O -0.02028 0.00745 -0.06987 8 O -0.02313 0.00844 -0.04226 9 O 0.01120 0.00795 0.03075 10 O -0.00725 -0.01814 -0.00754 11 O -0.00011 -0.02581 -0.00327 12 O -0.00428 0.00918 0.02359 13 O 0.02604 0.01115 -0.00873 14 O -0.00498 -0.00401 -0.38919 15 O 0.02053 0.01294 0.43992 16 O -0.46315 0.01432 -0.69218 17 O 0.47072 0.01122 -0.69233 18 O -0.00062 -0.00388 -0.02119 19 O -0.03098 -0.10793 0.34234 20 O -0.02206 -0.03557 -0.04290 21 O 0.01765 -0.03210 -0.06165 22 O 0.00036 0.01942 -0.01279 23 O 0.00213 -0.00444 0.02864 24 O -0.01348 -0.00094 -0.00910 25 O 0.00691 0.01001 -0.00636 26 O 0.01158 0.00606 -0.04112 27 O 0.00483 -0.00541 -0.01261 28 O 0.02358 0.00720 0.01231 29 O -0.00753 -0.04863 -0.34303 30 O -0.00780 -0.00122 0.49853 31 O -0.45514 0.00816 -0.69691 32 O 0.45792 0.00586 -0.68898 33 O 0.00604 -0.00199 0.01077 34 O -0.02689 0.03900 0.52094 35 O 0.00508 0.00744 -0.04282 36 O -0.01317 0.01293 -0.03836 37 O 0.01367 -0.01795 0.01201 38 O 0.00477 -0.01443 -0.00746 39 O 0.00942 0.01617 0.01774 40 O -0.04076 0.00477 0.01560 41 O -0.01170 -0.01556 -0.02260 42 O 0.01299 0.01089 0.00045 43 O 0.00997 0.00524 -0.01237 44 O -0.00402 0.00328 1.36036 45 O 0.03011 -0.00090 1.35679 46 O -0.00093 -0.00108 1.35833 47 Ru -0.00041 0.01700 1.68032 48 Ru -0.03287 0.02663 -2.32185 49 Ru 0.03554 -0.01040 0.30992 50 Ru 0.02940 0.10673 -0.36686 51 Ru 0.00110 0.05546 0.05889 52 Ru 0.00845 -0.01476 -0.02759 53 Ru -0.03269 -0.00897 -0.03507 54 Ru -0.00164 0.05420 0.07008 55 Ru -0.00485 0.00151 1.73924 56 Ru -0.03628 -0.00143 -2.30030 57 Ru -0.03772 -0.01991 0.43124 58 Ru 0.02880 -0.01125 -0.33474 59 Ru 0.00978 0.04666 -0.00873 60 Ru 0.00897 0.04745 -0.03022 61 Ru -0.00509 0.02000 0.01764 62 Ru 0.00117 -0.02345 1.69275 63 Ru 0.01068 -0.02817 -2.32748 64 Ru 0.03295 0.01336 0.27354 65 Ru 0.03463 -0.09401 -0.38443 66 Ru -0.00135 -0.00071 -0.02279 67 Ru 0.02872 0.00335 0.03082 68 Ru -0.04152 -0.04410 0.00049 69 O 0.00147 -0.00569 0.02485 70 O 0.00829 0.01443 -0.04311 71 O -0.00140 -0.01323 0.01523 72 O 0.03867 0.00907 -0.02658 73 Ni -0.00415 -0.01118 0.00899 74 Ni 0.00761 -0.01355 -0.02750 75 O -0.08972 0.04557 0.04196 76 H -0.02903 0.02563 -0.00661 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195399 -0.000547 20.164004 ( 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 0.017908 -0.040581 23.327678 ( 0.0000, 0.0000, 0.0000) 9 O 3.187920 -0.004347 22.708617 ( 0.0000, 0.0000, 0.0000) 10 O 1.232747 1.541192 21.412653 ( 0.0000, 0.0000, 0.0000) 11 O 5.145282 1.539328 21.424119 ( 0.0000, 0.0000, 0.0000) 12 O 0.008168 0.034130 25.762401 ( 0.0000, 0.0000, 0.0000) 13 O 4.450327 1.513431 24.633182 ( 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 3.190840 3.101090 20.172894 ( 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 0.006495 3.059647 23.390991 ( 0.0000, 0.0000, 0.0000) 23 O 3.204822 3.102676 22.674767 ( 0.0000, 0.0000, 0.0000) 24 O 1.237932 4.643022 21.410693 ( 0.0000, 0.0000, 0.0000) 25 O 5.139764 4.641152 21.420651 ( 0.0000, 0.0000, 0.0000) 26 O -0.076159 3.138983 25.878271 ( 0.0000, 0.0000, 0.0000) 27 O 4.435566 4.731037 24.595975 ( 0.0000, 0.0000, 0.0000) 28 O 1.989611 4.703555 24.639952 ( 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 3.194339 6.208980 20.168031 ( 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 0.021685 6.207814 23.314397 ( 0.0000, 0.0000, 0.0000) 38 O 3.189030 6.215382 22.662106 ( 0.0000, 0.0000, 0.0000) 39 O 1.242672 7.759983 21.391930 ( 0.0000, 0.0000, 0.0000) 40 O 5.131381 7.758416 21.400284 ( 0.0000, 0.0000, 0.0000) 41 O 0.013852 6.258071 25.728321 ( 0.0000, 0.0000, 0.0000) 42 O 4.436595 7.753962 24.575044 ( 0.0000, 0.0000, 0.0000) 43 O 1.987445 7.750942 24.581696 ( 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 -0.010158 -0.021448 21.411869 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183825 1.530182 21.445981 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218177 -0.030722 24.861972 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013901 1.472461 24.627502 ( 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 -0.009153 3.096039 21.444496 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182368 4.673230 21.439691 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.228962 3.130649 24.672157 ( 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 -0.013421 6.192296 21.441270 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180146 7.766154 21.448096 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212186 6.222607 24.923863 ( 0.0000, 0.0000, 0.0000) 69 O 3.225055 6.276468 26.600818 ( 0.0000, 0.0000, 0.0000) 70 O 3.233520 3.135833 26.579413 ( 0.0000, 0.0000, 0.0000) 71 O 3.219901 -0.056110 26.553674 ( 0.0000, 0.0000, 0.0000) 72 O 1.981206 1.545339 24.666746 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.016997 7.739271 24.572068 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013383 4.741468 24.588394 ( 0.0000, 0.0000, 1.1000) 75 O 2.259000 3.144960 27.401402 ( 0.0000, 0.0000, 0.0000) 76 H 0.675496 3.163656 26.524277 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:44:33 -3.77 +inf -536.712129 2 1 -0.0000 iter: 2 10:45:34 -3.20 -2.53 -538.550714 3 1 -0.0000 iter: 3 10:46:35 -3.35 -1.91 -536.579512 3 1 -0.0000 iter: 4 10:47:37 -4.23 -3.29 -536.574596 3 1 -0.0000 iter: 5 10:48:38 -4.77 -3.58 -536.573371 3 1 -0.0000 iter: 6 10:49:39 -4.64 -3.65 -536.577994 3 1 -0.0000 iter: 7 10:50:40 -5.56 -3.24 -536.572627 3 1 -0.0000 iter: 8 10:51:41 -6.09 -3.81 -536.572310 2 1 -0.0000 iter: 9 10:52:42 -6.00 -4.03 -536.572164 2 1 -0.0000 iter: 10 10:53:43 -6.11 -4.02 -536.572125 2 1 -0.0000 Converged after 10 iterations. Dipole moment: (-59.012222, -40.383300, -0.359674) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000020) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000004) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000003) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000009) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000004) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000000) 75 O ( 0.000000, 0.000000, -0.000007) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.406372 Potential: -564.263068 External: +0.000000 XC: -398.814173 Entropy (-ST): -0.420235 Local: +25.308861 -------------------------- Free energy: -536.782243 Extrapolated: -536.572125 Dipole-layer corrected work functions: 5.704550, 6.795769 eV Spin contamination: 0.000018 electrons Fermi level: -6.25016 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36482 0.30277 -6.36482 0.30277 0 347 -6.30519 0.25012 -6.30519 0.25013 0 348 -6.27708 0.21049 -6.27709 0.21049 0 349 -6.22435 0.12458 -6.22435 0.12458 1 346 -6.32699 0.27432 -6.32699 0.27432 1 347 -6.30384 0.24843 -6.30384 0.24843 1 348 -6.24156 0.15237 -6.24156 0.15238 1 349 -6.19540 0.08355 -6.19541 0.08355 No gap Forces in eV/Ang: 0 O -0.00775 0.03918 -0.34291 1 O -0.00439 -0.00114 0.48971 2 O -0.46236 -0.02151 -0.68798 3 O 0.46373 -0.01825 -0.68562 4 O -0.00474 0.00451 -0.02448 5 O -0.02818 0.00942 0.34677 6 O 0.01301 0.01599 -0.05516 7 O -0.02162 0.00851 -0.07651 8 O -0.00181 -0.04264 -0.12429 9 O -0.00051 -0.01348 0.00868 10 O -0.02787 -0.04630 -0.01564 11 O -0.01384 -0.05815 -0.00882 12 O 0.02223 0.04267 0.00480 13 O 0.05692 0.03068 0.00125 14 O -0.00536 0.00148 -0.38508 15 O 0.02086 0.01173 0.44157 16 O -0.46544 0.01413 -0.68886 17 O 0.47323 0.01133 -0.68834 18 O -0.00238 -0.02334 -0.01037 19 O -0.04017 -0.11272 0.35740 20 O -0.02068 -0.03780 -0.03951 21 O 0.01870 -0.03313 -0.06223 22 O 0.02466 0.01233 -0.00707 23 O -0.00522 -0.00461 0.05963 24 O -0.03155 -0.03105 -0.00436 25 O -0.00317 -0.01476 0.00480 26 O 0.00016 0.14070 -0.02638 27 O -0.00351 0.01506 -0.01263 28 O 0.05383 0.03109 0.05087 29 O -0.00880 -0.05239 -0.34048 30 O -0.00705 -0.00116 0.50311 31 O -0.45722 0.00824 -0.69393 32 O 0.45994 0.00572 -0.68526 33 O -0.00597 -0.03970 0.02543 34 O -0.02995 0.03953 0.52607 35 O 0.00341 0.00621 -0.03924 36 O -0.00926 0.01187 -0.03587 37 O 0.03152 -0.09866 0.05373 38 O -0.00490 -0.00849 -0.01074 39 O -0.01500 -0.02584 -0.00035 40 O -0.07008 -0.04335 0.01486 41 O -0.00321 0.03898 -0.01811 42 O 0.07571 0.05414 -0.01244 43 O 0.06052 0.03254 -0.01311 44 O -0.00401 0.00276 1.36569 45 O 0.03010 -0.00000 1.36310 46 O -0.00119 -0.00142 1.36437 47 Ru -0.00035 0.01735 1.68163 48 Ru -0.03386 0.02613 -2.31068 49 Ru 0.03578 -0.01586 0.30905 50 Ru 0.02684 0.10746 -0.36127 51 Ru 0.00710 0.00756 0.02818 52 Ru 0.00284 0.01367 -0.01469 53 Ru -0.02372 0.01080 -0.00683 54 Ru 0.00194 0.01408 0.05715 55 Ru -0.00464 0.00152 1.74211 56 Ru -0.03702 -0.00170 -2.29082 57 Ru -0.03536 -0.01982 0.42930 58 Ru 0.02560 -0.01128 -0.33567 59 Ru 0.00243 0.02059 -0.00103 60 Ru 0.00530 0.00298 -0.01374 61 Ru -0.00094 -0.00645 0.03301 62 Ru 0.00097 -0.02371 1.69565 63 Ru 0.01077 -0.02707 -2.31715 64 Ru 0.03287 0.01613 0.27473 65 Ru 0.03372 -0.08886 -0.37177 66 Ru 0.00431 0.02420 -0.01148 67 Ru 0.00616 0.00616 0.01544 68 Ru -0.02131 -0.02062 0.00346 69 O 0.04554 0.06391 0.03110 70 O 0.05381 -0.01609 -0.09004 71 O 0.01630 0.00508 0.00598 72 O 0.06833 0.02002 -0.01252 73 Ni -0.01061 -0.00098 0.00135 74 Ni 0.00385 -0.01142 -0.01667 75 O -0.12820 0.01265 0.06877 76 H -0.03454 0.05699 0.00028 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195269 -0.000589 20.163213 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.017995 -0.042138 23.324457 ( 0.0000, 0.0000, 0.0000) 9 O 3.187846 -0.004871 22.708629 ( 0.0000, 0.0000, 0.0000) 10 O 1.232000 1.539930 21.412245 ( 0.0000, 0.0000, 0.0000) 11 O 5.144988 1.537690 21.423881 ( 0.0000, 0.0000, 0.0000) 12 O 0.008689 0.034707 25.762111 ( 0.0000, 0.0000, 0.0000) 13 O 4.451653 1.513922 24.632510 ( 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 3.190726 3.100518 20.172458 ( 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 0.007150 3.059792 23.391238 ( 0.0000, 0.0000, 0.0000) 23 O 3.204653 3.102658 22.675867 ( 0.0000, 0.0000, 0.0000) 24 O 1.237107 4.642403 21.410566 ( 0.0000, 0.0000, 0.0000) 25 O 5.139703 4.640929 21.420748 ( 0.0000, 0.0000, 0.0000) 26 O -0.076360 3.142978 25.878211 ( 0.0000, 0.0000, 0.0000) 27 O 4.435623 4.731448 24.595687 ( 0.0000, 0.0000, 0.0000) 28 O 1.991087 4.703991 24.641241 ( 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 3.194195 6.208232 20.168373 ( 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 0.022415 6.205488 23.315767 ( 0.0000, 0.0000, 0.0000) 38 O 3.188907 6.215290 22.662162 ( 0.0000, 0.0000, 0.0000) 39 O 1.242382 7.759073 21.391573 ( 0.0000, 0.0000, 0.0000) 40 O 5.129506 7.757115 21.400311 ( 0.0000, 0.0000, 0.0000) 41 O 0.013798 6.259400 25.728132 ( 0.0000, 0.0000, 0.0000) 42 O 4.438489 7.755346 24.574766 ( 0.0000, 0.0000, 0.0000) 43 O 1.988882 7.751780 24.581504 ( 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 -0.010059 -0.021277 21.412435 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183935 1.530196 21.445487 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217724 -0.030521 24.862029 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014030 1.472707 24.628611 ( 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 -0.009078 3.096475 21.444585 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182518 4.673545 21.439230 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.228915 3.130500 24.672834 ( 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 -0.013364 6.192836 21.440958 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180324 7.766350 21.448499 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211813 6.222279 24.924056 ( 0.0000, 0.0000, 0.0000) 69 O 3.226315 6.278419 26.601257 ( 0.0000, 0.0000, 0.0000) 70 O 3.232842 3.135450 26.578732 ( 0.0000, 0.0000, 0.0000) 71 O 3.220278 -0.056140 26.553906 ( 0.0000, 0.0000, 0.0000) 72 O 1.983088 1.546008 24.666216 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.016684 7.739125 24.571939 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013575 4.741187 24.588108 ( 0.0000, 0.0000, 1.1000) 75 O 2.256841 3.145113 27.402008 ( 0.0000, 0.0000, 0.0000) 76 H 0.675004 3.165362 26.524352 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:56:00 -3.34 +inf -537.600543 3 1 -0.0000 iter: 2 10:57:01 -2.26 -2.07 -552.968837 3 1 -0.0000 iter: 3 10:58:01 -2.60 -1.52 -537.110505 4 1 -0.0000 iter: 4 10:59:02 -2.90 -2.26 -536.594361 3 1 -0.0000 iter: 5 11:00:03 -3.40 -3.08 -536.586377 3 1 -0.0000 iter: 6 11:01:04 -4.34 -3.07 -536.577601 3 1 -0.0000 iter: 7 11:02:05 -4.55 -3.43 -536.573768 3 1 -0.0000 iter: 8 11:03:05 -5.20 -3.61 -536.573294 2 1 -0.0000 iter: 9 11:04:06 -5.67 -3.66 -536.572837 2 1 -0.0000 iter: 10 11:05:07 -5.84 -3.83 -536.572708 2 1 -0.0000 iter: 11 11:06:08 -6.13 -3.80 -536.572523 2 1 -0.0000 iter: 12 11:07:08 -6.34 -3.91 -536.572477 2 1 -0.0000 iter: 13 11:08:09 -6.30 -3.97 -536.572371 2 1 -0.0000 iter: 14 11:09:10 -6.99 -3.99 -536.572361 2 1 -0.0000 iter: 15 11:10:11 -6.64 -4.09 -536.572268 2 1 -0.0000 Converged after 15 iterations. Dipole moment: (-59.117152, -40.256128, -0.359626) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000006) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000004) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000012) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000006) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000001) 74 Ni ( 0.000000, 0.000000, 0.000001) 75 O ( 0.000000, 0.000000, -0.000010) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.232554 Potential: -564.140385 External: +0.000000 XC: -398.761536 Entropy (-ST): -0.419820 Local: +25.307009 -------------------------- Free energy: -536.782178 Extrapolated: -536.572268 Dipole-layer corrected work functions: 5.706931, 6.798006 eV Spin contamination: 0.000029 electrons Fermi level: -6.25247 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36676 0.30257 -6.36676 0.30257 0 347 -6.30667 0.24908 -6.30667 0.24908 0 348 -6.27979 0.21110 -6.27979 0.21110 0 349 -6.22801 0.12669 -6.22801 0.12669 1 346 -6.32939 0.27441 -6.32939 0.27441 1 347 -6.30596 0.24819 -6.30596 0.24819 1 348 -6.24315 0.15117 -6.24315 0.15117 1 349 -6.19751 0.08330 -6.19751 0.08330 No gap Forces in eV/Ang: 0 O -0.00748 0.03929 -0.34836 1 O -0.00441 -0.00126 0.48592 2 O -0.46442 -0.02170 -0.69124 3 O 0.46553 -0.01834 -0.68889 4 O -0.00132 -0.00380 -0.00534 5 O -0.02904 0.00937 0.35402 6 O 0.01268 0.01480 -0.05943 7 O -0.02199 0.00795 -0.08011 8 O -0.00168 0.00486 -0.00780 9 O 0.00141 -0.00674 0.00258 10 O -0.01211 -0.00964 -0.00768 11 O -0.01059 -0.00132 -0.00739 12 O 0.01552 0.04557 0.00691 13 O 0.02369 0.02488 0.00358 14 O -0.00486 0.00322 -0.39062 15 O 0.02119 0.01174 0.43709 16 O -0.46793 0.01419 -0.69180 17 O 0.47549 0.01129 -0.69150 18 O 0.00198 -0.01144 0.00373 19 O -0.03881 -0.11222 0.34553 20 O -0.02068 -0.03705 -0.04389 21 O 0.01803 -0.03284 -0.06588 22 O 0.01626 0.02314 -0.01173 23 O -0.00326 -0.00431 -0.00507 24 O -0.00398 -0.00840 -0.00929 25 O -0.01166 -0.01204 -0.00541 26 O -0.00583 0.04472 -0.02306 27 O 0.00736 0.01226 -0.01621 28 O 0.02520 0.01626 0.02910 29 O -0.00883 -0.05279 -0.34662 30 O -0.00726 -0.00173 0.49846 31 O -0.45933 0.00830 -0.69683 32 O 0.46198 0.00602 -0.68838 33 O -0.00236 -0.01509 0.00873 34 O -0.03080 0.03872 0.52094 35 O 0.00429 0.00524 -0.04292 36 O -0.01071 0.01074 -0.04008 37 O 0.02140 -0.05491 0.00511 38 O -0.00287 0.00101 -0.00445 39 O -0.01693 -0.00698 0.00996 40 O -0.00086 -0.00936 0.01321 41 O -0.00326 0.01674 -0.02162 42 O 0.03282 0.01554 -0.00718 43 O 0.03054 0.01330 -0.01182 44 O -0.00402 0.00265 1.36639 45 O 0.03024 0.00039 1.36356 46 O -0.00148 -0.00139 1.36455 47 Ru -0.00043 0.01725 1.67435 48 Ru -0.03347 0.02571 -2.32717 49 Ru 0.03540 -0.01405 0.29896 50 Ru 0.02804 0.10174 -0.36666 51 Ru -0.01622 -0.02431 -0.02259 52 Ru -0.00624 0.00560 -0.01058 53 Ru 0.04235 0.00834 0.00416 54 Ru 0.01907 0.01965 -0.00014 55 Ru -0.00475 0.00172 1.73496 56 Ru -0.03649 -0.00123 -2.30628 57 Ru -0.03641 -0.02123 0.42199 58 Ru 0.02610 -0.01133 -0.33969 59 Ru -0.01014 -0.01752 -0.00772 60 Ru -0.00357 -0.02803 -0.00032 61 Ru 0.02154 0.00270 0.00249 62 Ru 0.00109 -0.02371 1.68876 63 Ru 0.01092 -0.02668 -2.33435 64 Ru 0.03241 0.01393 0.27291 65 Ru 0.03365 -0.08587 -0.38080 66 Ru -0.01234 -0.01093 0.00281 67 Ru -0.00745 -0.00737 0.00063 68 Ru 0.03232 0.02132 0.00396 69 O 0.01760 0.02427 0.02216 70 O -0.01641 -0.00510 -0.02417 71 O 0.00466 0.00088 -0.01640 72 O 0.02515 0.01560 -0.00718 73 Ni 0.00086 -0.00100 -0.01042 74 Ni 0.00678 0.00213 -0.00879 75 O -0.07331 0.01973 0.01602 76 H -0.02082 0.04704 0.00131 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195185 -0.000739 20.162786 ( 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 0.017946 -0.042300 23.323299 ( 0.0000, 0.0000, 0.0000) 9 O 3.187849 -0.005144 22.708800 ( 0.0000, 0.0000, 0.0000) 10 O 1.231505 1.539308 21.411835 ( 0.0000, 0.0000, 0.0000) 11 O 5.144610 1.537098 21.423600 ( 0.0000, 0.0000, 0.0000) 12 O 0.009381 0.035954 25.762024 ( 0.0000, 0.0000, 0.0000) 13 O 4.452859 1.514630 24.632378 ( 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 3.190697 3.100041 20.172305 ( 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 0.007817 3.060388 23.390799 ( 0.0000, 0.0000, 0.0000) 23 O 3.204492 3.102510 22.676020 ( 0.0000, 0.0000, 0.0000) 24 O 1.236727 4.642018 21.410270 ( 0.0000, 0.0000, 0.0000) 25 O 5.139426 4.640648 21.420666 ( 0.0000, 0.0000, 0.0000) 26 O -0.076435 3.145578 25.877317 ( 0.0000, 0.0000, 0.0000) 27 O 4.435912 4.731870 24.595251 ( 0.0000, 0.0000, 0.0000) 28 O 1.992205 4.704559 24.642975 ( 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 3.194055 6.207564 20.168717 ( 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 0.023475 6.203539 23.316285 ( 0.0000, 0.0000, 0.0000) 38 O 3.188738 6.215190 22.662085 ( 0.0000, 0.0000, 0.0000) 39 O 1.241940 7.758768 21.391714 ( 0.0000, 0.0000, 0.0000) 40 O 5.128761 7.756568 21.400719 ( 0.0000, 0.0000, 0.0000) 41 O 0.013743 6.259896 25.727667 ( 0.0000, 0.0000, 0.0000) 42 O 4.439859 7.756186 24.574516 ( 0.0000, 0.0000, 0.0000) 43 O 1.990079 7.752371 24.581000 ( 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 -0.010390 -0.021366 21.412201 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183708 1.529906 21.445022 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218430 -0.030483 24.861944 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014840 1.473496 24.628839 ( 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 -0.009246 3.096341 21.444178 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182359 4.673471 21.439055 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.229449 3.130637 24.672502 ( 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 -0.013609 6.192774 21.440766 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180133 7.766073 21.448648 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212116 6.222611 24.924271 ( 0.0000, 0.0000, 0.0000) 69 O 3.227393 6.280104 26.602177 ( 0.0000, 0.0000, 0.0000) 70 O 3.231642 3.134767 26.578470 ( 0.0000, 0.0000, 0.0000) 71 O 3.220675 -0.056207 26.553603 ( 0.0000, 0.0000, 0.0000) 72 O 1.984430 1.546539 24.665683 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.016868 7.738982 24.571921 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.014050 4.741390 24.587657 ( 0.0000, 0.0000, 1.1000) 75 O 2.253979 3.146171 27.402088 ( 0.0000, 0.0000, 0.0000) 76 H 0.673689 3.167965 26.524401 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:12:27 -3.50 +inf -537.357226 3 1 -0.0000 iter: 2 11:13:28 -2.50 -2.15 -549.063130 3 1 +0.0000 iter: 3 11:14:29 -2.65 -1.53 -536.613677 3 1 -0.0000 iter: 4 11:15:30 -3.57 -2.94 -536.586856 3 1 -0.0000 iter: 5 11:16:31 -4.28 -3.19 -536.577745 3 1 -0.0000 iter: 6 11:17:32 -4.67 -3.39 -536.575222 3 1 -0.0000 iter: 7 11:18:33 -5.02 -3.56 -536.573539 3 1 -0.0000 iter: 8 11:19:34 -4.85 -3.63 -536.578820 3 1 -0.0000 iter: 9 11:20:35 -5.46 -3.20 -536.572476 3 1 -0.0000 iter: 10 11:21:36 -5.86 -3.91 -536.572200 2 1 +0.0000 iter: 11 11:22:37 -6.03 -4.03 -536.572096 2 1 -0.0000 Converged after 11 iterations. Dipole moment: (-59.253450, -40.281746, -0.361228) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000006) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000007) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000015) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000009) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000002) 74 Ni ( 0.000000, 0.000000, 0.000001) 75 O ( 0.000000, 0.000000, -0.000013) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.937713 Potential: -563.873460 External: +0.000000 XC: -398.737156 Entropy (-ST): -0.419888 Local: +25.310751 -------------------------- Free energy: -536.782040 Extrapolated: -536.572096 Dipole-layer corrected work functions: 5.706549, 6.802483 eV Spin contamination: 0.000045 electrons Fermi level: -6.25452 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36800 0.30211 -6.36800 0.30211 0 347 -6.30920 0.24969 -6.30920 0.24969 0 348 -6.28162 0.21076 -6.28162 0.21076 0 349 -6.22926 0.12545 -6.22926 0.12545 1 346 -6.33137 0.27435 -6.33137 0.27435 1 347 -6.30799 0.24816 -6.30799 0.24816 1 348 -6.24590 0.15233 -6.24589 0.15233 1 349 -6.19971 0.08350 -6.19971 0.08349 No gap Forces in eV/Ang: 0 O -0.00786 0.04021 -0.34340 1 O -0.00434 -0.00126 0.49464 2 O -0.46052 -0.02159 -0.68899 3 O 0.46171 -0.01816 -0.68665 4 O -0.00143 0.00247 0.00638 5 O -0.02929 0.00762 0.36977 6 O 0.01102 0.01543 -0.05540 7 O -0.02020 0.00841 -0.07637 8 O 0.00520 0.03834 0.06523 9 O -0.00194 0.00803 0.00965 10 O -0.00107 0.01755 -0.00892 11 O -0.00260 0.03057 -0.00771 12 O 0.02944 0.06088 0.01877 13 O 0.01467 0.03252 0.00798 14 O -0.00483 -0.00028 -0.38326 15 O 0.02163 0.01175 0.44545 16 O -0.46385 0.01414 -0.68976 17 O 0.47150 0.01115 -0.68943 18 O 0.00244 -0.00819 0.00971 19 O -0.04006 -0.11496 0.35888 20 O -0.02335 -0.03736 -0.03893 21 O 0.02088 -0.03289 -0.06150 22 O 0.02174 0.03034 -0.01670 23 O -0.00233 0.00391 -0.01153 24 O 0.01235 0.00778 -0.01549 25 O -0.00861 0.00016 -0.00783 26 O -0.01135 0.07577 -0.02318 27 O -0.00408 -0.00166 -0.01787 28 O 0.00787 0.01879 0.04387 29 O -0.00940 -0.05093 -0.33893 30 O -0.00718 -0.00183 0.50770 31 O -0.45540 0.00820 -0.69466 32 O 0.45808 0.00598 -0.68613 33 O -0.00387 -0.00886 0.01740 34 O -0.03008 0.03803 0.52517 35 O 0.00174 0.00429 -0.03833 36 O -0.00826 0.00988 -0.03570 37 O 0.03394 -0.06800 -0.00187 38 O -0.00728 0.00526 -0.01748 39 O -0.00494 0.01270 0.02079 40 O 0.02893 0.01609 0.02424 41 O 0.00551 0.00382 -0.03972 42 O 0.00569 0.02232 0.00790 43 O 0.01494 0.00117 -0.00712 44 O -0.00398 0.00300 1.35169 45 O 0.03010 0.00050 1.34963 46 O -0.00132 -0.00162 1.35081 47 Ru -0.00028 0.01743 1.67939 48 Ru -0.03391 0.02564 -2.31338 49 Ru 0.03548 -0.01392 0.29843 50 Ru 0.02894 0.10302 -0.36096 51 Ru -0.01354 -0.03079 -0.01623 52 Ru -0.00989 0.00190 0.00582 53 Ru 0.04181 0.01742 0.00184 54 Ru 0.01437 -0.00476 -0.00518 55 Ru -0.00471 0.00155 1.73903 56 Ru -0.03703 -0.00026 -2.29196 57 Ru -0.03652 -0.02287 0.42405 58 Ru 0.02663 -0.01135 -0.33000 59 Ru -0.01104 -0.01674 -0.00175 60 Ru -0.00525 -0.02449 0.00712 61 Ru 0.02417 0.01035 0.03274 62 Ru 0.00119 -0.02357 1.69313 63 Ru 0.01110 -0.02748 -2.31976 64 Ru 0.03226 0.01327 0.27429 65 Ru 0.03495 -0.08878 -0.37562 66 Ru -0.01020 -0.02332 0.01817 67 Ru -0.01382 0.00087 0.00871 68 Ru 0.03381 0.01075 0.03601 69 O 0.02642 0.03743 0.01903 70 O -0.06645 0.01542 0.00012 71 O 0.00353 0.00434 -0.01470 72 O -0.01587 0.01573 -0.01786 73 Ni 0.01765 0.00457 -0.01804 74 Ni 0.01807 0.00026 -0.00070 75 O -0.02780 0.02484 -0.02779 76 H -0.01396 0.06254 0.01021 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194125 -0.001756 20.158861 ( 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 0.017700 -0.040492 23.314044 ( 0.0000, 0.0000, 0.0000) 9 O 3.187778 -0.007602 22.711330 ( 0.0000, 0.0000, 0.0000) 10 O 1.226109 1.533553 21.406546 ( 0.0000, 0.0000, 0.0000) 11 O 5.139832 1.532240 21.420286 ( 0.0000, 0.0000, 0.0000) 12 O 0.019667 0.054514 25.762972 ( 0.0000, 0.0000, 0.0000) 13 O 4.468089 1.524973 24.633225 ( 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 3.190441 3.094066 20.171237 ( 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 0.016971 3.068700 23.383336 ( 0.0000, 0.0000, 0.0000) 23 O 3.202488 3.100737 22.679495 ( 0.0000, 0.0000, 0.0000) 24 O 1.233085 4.637703 21.406194 ( 0.0000, 0.0000, 0.0000) 25 O 5.135864 4.637395 21.419770 ( 0.0000, 0.0000, 0.0000) 26 O -0.076931 3.180788 25.863029 ( 0.0000, 0.0000, 0.0000) 27 O 4.438585 4.736349 24.589936 ( 0.0000, 0.0000, 0.0000) 28 O 2.004858 4.712962 24.667359 ( 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 3.192010 6.198223 20.174458 ( 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 0.038677 6.178196 23.322426 ( 0.0000, 0.0000, 0.0000) 38 O 3.186068 6.213841 22.659564 ( 0.0000, 0.0000, 0.0000) 39 O 1.236558 7.756721 21.394973 ( 0.0000, 0.0000, 0.0000) 40 O 5.121935 7.751702 21.407785 ( 0.0000, 0.0000, 0.0000) 41 O 0.013770 6.264512 25.720098 ( 0.0000, 0.0000, 0.0000) 42 O 4.456082 7.767202 24.571677 ( 0.0000, 0.0000, 0.0000) 43 O 2.004910 7.759068 24.573896 ( 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 -0.014505 -0.022363 21.410024 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180112 1.526546 21.441299 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.228047 -0.029455 24.859354 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.024755 1.482231 24.630011 ( 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 -0.011522 3.094544 21.438478 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.179888 4.671311 21.438568 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.236029 3.132952 24.670367 ( 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 -0.016624 6.190876 21.439360 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.176955 7.762754 21.450178 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.216021 6.226599 24.929325 ( 0.0000, 0.0000, 0.0000) 69 O 3.242246 6.303065 26.614647 ( 0.0000, 0.0000, 0.0000) 70 O 3.216958 3.126063 26.575453 ( 0.0000, 0.0000, 0.0000) 71 O 3.226259 -0.056470 26.549235 ( 0.0000, 0.0000, 0.0000) 72 O 1.998393 1.552550 24.658881 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.021047 7.738373 24.572289 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.020526 4.744152 24.581735 ( 0.0000, 0.0000, 1.1000) 75 O 2.218855 3.161242 27.399190 ( 0.0000, 0.0000, 0.0000) 76 H 0.654879 3.203241 26.525739 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:24:53 -1.70 +inf -537.085078 4 1 +0.0000 iter: 2 11:25:54 -2.28 -2.25 -542.215411 3 1 -0.0000 iter: 3 11:26:55 -2.70 -1.73 -536.645029 4 1 +0.0000 iter: 4 11:27:56 -2.90 -2.61 -536.750361 3 1 +0.0000 iter: 5 11:28:57 -3.74 -2.43 -536.576056 3 1 +0.0000 iter: 6 11:29:58 -3.86 -2.91 -536.557990 3 1 +0.0000 iter: 7 11:30:59 -4.33 -2.97 -536.553680 2 1 +0.0000 iter: 8 11:32:00 -4.40 -3.06 -536.553702 2 1 +0.0000 iter: 9 11:33:02 -4.36 -3.02 -536.548630 3 1 +0.0000 iter: 10 11:34:03 -4.61 -3.12 -536.546020 3 1 -0.0000 iter: 11 11:35:04 -4.57 -3.27 -536.544810 3 1 -0.0000 iter: 12 11:36:05 -4.33 -3.25 -536.543323 2 1 -0.0000 iter: 13 11:37:06 -4.52 -3.40 -536.544040 2 1 -0.0000 iter: 14 11:38:07 -4.76 -3.33 -536.543917 3 1 -0.0000 iter: 15 11:39:08 -4.97 -3.40 -536.542582 2 1 -0.0000 iter: 16 11:40:10 -4.98 -3.65 -536.542550 2 1 -0.0000 iter: 17 11:41:11 -5.12 -3.67 -536.542440 2 1 -0.0000 iter: 18 11:42:12 -5.66 -3.70 -536.542468 2 1 -0.0000 iter: 19 11:43:14 -5.82 -3.68 -536.542321 2 1 -0.0000 iter: 20 11:44:15 -5.67 -3.72 -536.542201 2 1 -0.0000 iter: 21 11:45:16 -5.74 -3.79 -536.542161 2 1 -0.0000 iter: 22 11:46:17 -5.93 -3.76 -536.542181 2 1 -0.0000 iter: 23 11:47:19 -6.21 -3.77 -536.542042 2 1 -0.0000 iter: 24 11:48:21 -6.02 -3.87 -536.541994 2 1 -0.0000 iter: 25 11:49:22 -5.78 -3.90 -536.541917 2 1 -0.0000 iter: 26 11:50:23 -5.91 -3.97 -536.541964 2 1 -0.0000 iter: 27 11:51:24 -6.04 -3.90 -536.541858 2 1 -0.0000 iter: 28 11:52:26 -5.92 -4.01 -536.541809 2 1 +0.0000 iter: 29 11:53:26 -5.85 -4.18 -536.541778 2 1 +0.0000 iter: 30 11:54:27 -5.99 -4.15 -536.541806 2 1 -0.0000 iter: 31 11:55:28 -6.39 -4.09 -536.541750 2 1 -0.0000 Converged after 31 iterations. Dipole moment: (-61.291966, -41.315225, -0.369173) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000000) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000004) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000003) 74 Ni ( 0.000000, 0.000000, -0.000001) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +399.844807 Potential: -563.025481 External: +0.000000 XC: -398.518348 Entropy (-ST): -0.420307 Local: +25.367426 -------------------------- Free energy: -536.751903 Extrapolated: -536.541750 Dipole-layer corrected work functions: 5.706139, 6.826177 eV Spin contamination: 0.000014 electrons Fermi level: -6.26616 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.37642 0.30024 -6.37642 0.30024 0 347 -6.32118 0.25011 -6.32118 0.25012 0 348 -6.29374 0.21151 -6.29374 0.21151 0 349 -6.24229 0.12763 -6.24229 0.12763 1 346 -6.34334 0.27467 -6.34334 0.27467 1 347 -6.31897 0.24732 -6.31897 0.24732 1 348 -6.25679 0.15110 -6.25679 0.15110 1 349 -6.21201 0.08432 -6.21201 0.08432 No gap Forces in eV/Ang: 0 O -0.00839 0.03542 -0.35074 1 O -0.00482 -0.00215 0.48891 2 O -0.45930 -0.02101 -0.69168 3 O 0.46025 -0.01795 -0.68916 4 O 0.00981 -0.02763 0.09909 5 O -0.04124 -0.00498 0.34293 6 O 0.01515 0.01435 -0.05407 7 O -0.02556 0.00757 -0.07693 8 O 0.05604 0.09608 0.35567 9 O -0.00345 0.05031 -0.06135 10 O 0.07869 0.11666 0.03294 11 O 0.05022 0.14428 0.01570 12 O 0.00276 -0.07400 0.02921 13 O -0.14333 -0.04768 0.01576 14 O -0.00726 0.00230 -0.38711 15 O 0.02120 0.01175 0.43592 16 O -0.46317 0.01331 -0.69093 17 O 0.47220 0.01017 -0.68988 18 O 0.00083 0.05320 0.01225 19 O -0.05111 -0.12935 0.30668 20 O -0.02431 -0.03969 -0.03660 21 O 0.02108 -0.03468 -0.06202 22 O -0.04329 -0.09330 0.06947 23 O 0.01146 0.01178 -0.08515 24 O 0.05789 0.07160 -0.01993 25 O 0.02936 0.04672 -0.01577 26 O -0.15625 -0.25755 -0.09584 27 O -0.05053 -0.05863 0.03874 28 O -0.16285 -0.05668 -0.10494 29 O -0.01093 -0.05459 -0.34353 30 O -0.00831 -0.00412 0.50396 31 O -0.45401 0.00843 -0.69602 32 O 0.45698 0.00758 -0.68700 33 O 0.00935 0.10358 -0.08648 34 O -0.03758 0.03754 0.51559 35 O 0.00666 -0.00391 -0.03767 36 O -0.01476 0.00119 -0.03870 37 O 0.04034 0.37714 -0.20960 38 O 0.00477 -0.01500 0.04108 39 O 0.06857 0.02922 -0.00513 40 O 0.13003 0.05257 -0.03638 41 O 0.04375 -0.05907 0.10626 42 O -0.21613 -0.13493 -0.00775 43 O -0.23965 -0.10478 0.04939 44 O -0.00432 0.00442 1.36003 45 O 0.03171 0.00358 1.35933 46 O -0.00273 -0.00209 1.35733 47 Ru -0.00088 0.01737 1.67856 48 Ru -0.03430 0.02154 -2.32387 49 Ru 0.03712 0.00095 0.27443 50 Ru 0.03859 0.09753 -0.37649 51 Ru -0.04329 -0.05676 -0.02333 52 Ru -0.03991 -0.04441 0.05902 53 Ru 0.21277 0.12404 -0.09772 54 Ru 0.02152 0.06629 -0.19896 55 Ru -0.00487 0.00151 1.73775 56 Ru -0.03964 0.00504 -2.29871 57 Ru -0.03384 -0.03966 0.42086 58 Ru 0.03244 -0.00303 -0.34324 59 Ru -0.03426 -0.02667 0.01241 60 Ru -0.02932 -0.10526 0.05627 61 Ru 0.07076 0.06011 0.14016 62 Ru 0.00077 -0.02327 1.69403 63 Ru 0.01145 -0.02753 -2.32872 64 Ru 0.02976 -0.00923 0.28669 65 Ru 0.04424 -0.08358 -0.39695 66 Ru -0.03303 -0.12182 0.07112 67 Ru -0.06178 0.02888 0.01589 68 Ru 0.19400 0.14658 0.38506 69 O 0.00702 -0.09667 -0.37378 70 O -0.55401 0.04505 0.49691 71 O -0.01694 0.00897 0.05947 72 O -0.18315 -0.10673 -0.01713 73 Ni 0.08549 0.06850 -0.12035 74 Ni 0.04324 -0.06520 0.05745 75 O 0.61100 0.05037 -0.54800 76 H 0.15575 0.03433 0.08267 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194955 -0.001064 20.162111 ( 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 0.017904 -0.040989 23.322015 ( 0.0000, 0.0000, 0.0000) 9 O 3.187897 -0.005576 22.709366 ( 0.0000, 0.0000, 0.0000) 10 O 1.230380 1.538162 21.410528 ( 0.0000, 0.0000, 0.0000) 11 O 5.143408 1.536312 21.422781 ( 0.0000, 0.0000, 0.0000) 12 O 0.012052 0.040760 25.762566 ( 0.0000, 0.0000, 0.0000) 13 O 4.456520 1.517308 24.632978 ( 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 3.190650 3.098648 20.172029 ( 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 0.010054 3.062372 23.388685 ( 0.0000, 0.0000, 0.0000) 23 O 3.204045 3.101966 22.676920 ( 0.0000, 0.0000, 0.0000) 24 O 1.235973 4.641058 21.409122 ( 0.0000, 0.0000, 0.0000) 25 O 5.138523 4.639882 21.420352 ( 0.0000, 0.0000, 0.0000) 26 O -0.076690 3.153534 25.872800 ( 0.0000, 0.0000, 0.0000) 27 O 4.436621 4.732848 24.593919 ( 0.0000, 0.0000, 0.0000) 28 O 1.994911 4.706677 24.649041 ( 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 3.193561 6.205336 20.170040 ( 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 0.027682 6.198118 23.317147 ( 0.0000, 0.0000, 0.0000) 38 O 3.188062 6.214656 22.661437 ( 0.0000, 0.0000, 0.0000) 39 O 1.240647 7.758523 21.392735 ( 0.0000, 0.0000, 0.0000) 40 O 5.127444 7.755609 21.402617 ( 0.0000, 0.0000, 0.0000) 41 O 0.013825 6.260539 25.725896 ( 0.0000, 0.0000, 0.0000) 42 O 4.443431 7.758474 24.573678 ( 0.0000, 0.0000, 0.0000) 43 O 1.993334 7.753763 24.579091 ( 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 -0.011630 -0.021468 21.411774 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182595 1.528950 21.444079 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.221574 -0.030032 24.860680 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.017536 1.476378 24.628555 ( 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 -0.009901 3.095919 21.442449 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181573 4.672609 21.439025 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.231451 3.131573 24.671785 ( 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 -0.014517 6.191867 21.440387 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.179193 7.765125 21.449040 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.213486 6.223900 24.926409 ( 0.0000, 0.0000, 0.0000) 69 O 3.231141 6.285514 26.604771 ( 0.0000, 0.0000, 0.0000) 70 O 3.227442 3.132538 26.577910 ( 0.0000, 0.0000, 0.0000) 71 O 3.222105 -0.056278 26.552522 ( 0.0000, 0.0000, 0.0000) 72 O 1.987642 1.547705 24.663860 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.018258 7.739003 24.571862 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.015830 4.742029 24.586045 ( 0.0000, 0.0000, 1.1000) 75 O 2.245082 3.150764 27.400692 ( 0.0000, 0.0000, 0.0000) 76 H 0.668644 3.177380 26.524819 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:57:44 -1.96 +inf -537.686596 4 1 +0.0000 iter: 2 11:58:46 -2.14 -2.09 -552.149723 3 1 -0.0000 iter: 3 11:59:47 -2.30 -1.49 -537.537040 4 1 +0.0000 iter: 4 12:00:48 -3.16 -2.12 -536.670382 3 1 -0.0000 iter: 5 12:01:49 -3.96 -2.66 -536.622481 3 1 -0.0000 iter: 6 12:02:50 -3.89 -2.86 -536.688290 3 1 -0.0000 iter: 7 12:03:51 -4.21 -2.54 -536.589554 3 1 -0.0000 iter: 8 12:04:52 -4.27 -3.04 -536.579523 2 1 -0.0000 iter: 9 12:05:53 -4.46 -3.13 -536.577499 2 1 -0.0000 iter: 10 12:06:54 -4.66 -3.17 -536.594127 3 1 -0.0000 iter: 11 12:07:54 -4.70 -2.87 -536.575308 3 1 -0.0000 iter: 12 12:08:55 -5.07 -3.23 -536.573986 2 1 -0.0000 iter: 13 12:09:56 -4.87 -3.34 -536.572858 2 1 -0.0000 iter: 14 12:10:57 -4.65 -3.41 -536.572533 3 1 -0.0000 iter: 15 12:11:58 -5.05 -3.39 -536.574314 3 1 -0.0000 iter: 16 12:12:59 -4.95 -3.26 -536.571540 3 1 -0.0000 iter: 17 12:13:59 -4.83 -3.61 -536.571400 2 1 -0.0000 iter: 18 12:15:01 -4.99 -3.65 -536.571256 2 1 -0.0000 iter: 19 12:16:02 -5.47 -3.72 -536.571642 2 1 -0.0000 iter: 20 12:17:04 -5.62 -3.58 -536.571113 2 1 -0.0000 iter: 21 12:18:05 -5.52 -3.79 -536.571067 2 1 -0.0000 iter: 22 12:19:06 -5.59 -3.82 -536.571020 2 1 -0.0000 iter: 23 12:20:07 -6.11 -3.86 -536.571243 2 1 -0.0000 iter: 24 12:21:08 -6.18 -3.73 -536.570997 2 1 -0.0000 iter: 25 12:22:08 -6.05 -3.90 -536.570982 2 1 -0.0000 iter: 26 12:23:09 -6.10 -3.92 -536.570959 2 1 -0.0000 iter: 27 12:24:10 -6.48 -3.92 -536.571066 2 1 -0.0000 iter: 28 12:25:11 -6.45 -3.85 -536.570929 2 1 -0.0000 iter: 29 12:26:12 -6.18 -4.00 -536.570898 2 1 -0.0000 iter: 30 12:27:13 -6.07 -4.06 -536.570864 2 1 -0.0000 Converged after 30 iterations. Dipole moment: (-59.797730, -40.670870, -0.361590) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000000) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000005) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000004) 74 Ni ( 0.000000, 0.000000, -0.000001) 75 O ( 0.000000, 0.000000, -0.000002) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.437227 Potential: -563.440163 External: +0.000000 XC: -398.682810 Entropy (-ST): -0.420183 Local: +25.324974 -------------------------- Free energy: -536.780956 Extrapolated: -536.570864 Dipole-layer corrected work functions: 5.706327, 6.803361 eV Spin contamination: 0.000014 electrons Fermi level: -6.25484 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36840 0.30215 -6.36840 0.30215 0 347 -6.30931 0.24942 -6.30931 0.24942 0 348 -6.28211 0.21101 -6.28211 0.21101 0 349 -6.23076 0.12729 -6.23076 0.12729 1 346 -6.33164 0.27429 -6.33164 0.27429 1 347 -6.30806 0.24784 -6.30806 0.24784 1 348 -6.24548 0.15111 -6.24548 0.15111 1 349 -6.20007 0.08353 -6.20007 0.08353 No gap Forces in eV/Ang: 0 O -0.00807 0.03968 -0.34732 1 O -0.00479 -0.00126 0.48786 2 O -0.46077 -0.02154 -0.69119 3 O 0.46196 -0.01829 -0.68897 4 O -0.00186 -0.00080 0.01664 5 O -0.03285 0.00111 0.36341 6 O 0.01420 0.01524 -0.06005 7 O -0.02411 0.00845 -0.08164 8 O 0.01198 0.04905 0.08434 9 O -0.00071 0.01239 0.00622 10 O 0.00636 0.02737 -0.00399 11 O -0.00091 0.03887 -0.00396 12 O 0.03011 0.06006 0.03217 13 O -0.00195 0.03459 0.01741 14 O -0.00574 0.00123 -0.38800 15 O 0.02039 0.01142 0.43882 16 O -0.46435 0.01387 -0.69185 17 O 0.47243 0.01098 -0.69136 18 O 0.00282 -0.00392 0.01406 19 O -0.04286 -0.11755 0.34406 20 O -0.02071 -0.03778 -0.04126 21 O 0.01791 -0.03353 -0.06449 22 O 0.01720 0.01827 -0.01079 23 O -0.00061 0.00764 -0.00308 24 O 0.01774 0.01025 -0.02511 25 O -0.00810 0.00073 -0.00982 26 O -0.04775 0.13863 0.04325 27 O -0.01500 0.00456 -0.01542 28 O 0.02220 0.03245 0.03892 29 O -0.00949 -0.05464 -0.34281 30 O -0.00761 -0.00191 0.50382 31 O -0.45578 0.00849 -0.69701 32 O 0.45859 0.00650 -0.68826 33 O -0.00581 0.00014 0.00936 34 O -0.03179 0.03973 0.52122 35 O 0.00355 0.00280 -0.03833 36 O -0.01049 0.00816 -0.03654 37 O 0.02022 -0.03303 -0.00873 38 O -0.00225 0.00627 -0.01040 39 O -0.00461 0.00921 0.01520 40 O 0.04386 0.01639 0.01920 41 O 0.00873 0.02445 -0.01372 42 O 0.01701 0.03100 -0.00114 43 O 0.00655 -0.00300 0.00347 44 O -0.00431 0.00267 1.35816 45 O 0.03118 0.00173 1.35570 46 O -0.00179 -0.00155 1.35510 47 Ru -0.00050 0.01758 1.68291 48 Ru -0.03367 0.02469 -2.32138 49 Ru 0.03659 -0.01194 0.29351 50 Ru 0.03187 0.09843 -0.37309 51 Ru -0.00586 -0.02830 0.00308 52 Ru -0.00564 0.00109 0.01427 53 Ru 0.04392 0.02700 0.00357 54 Ru -0.00409 -0.03364 -0.02967 55 Ru -0.00471 0.00161 1.74286 56 Ru -0.03761 -0.00026 -2.30070 57 Ru -0.03478 -0.02736 0.41602 58 Ru 0.02876 -0.00740 -0.34328 59 Ru -0.00718 -0.00859 0.00810 60 Ru -0.00280 -0.02224 0.00876 61 Ru 0.00860 -0.00074 0.06186 62 Ru 0.00084 -0.02382 1.69666 63 Ru 0.01103 -0.02658 -2.32867 64 Ru 0.03187 0.00828 0.26864 65 Ru 0.03791 -0.08679 -0.38379 66 Ru -0.00644 -0.02084 0.01019 67 Ru -0.01291 0.00163 0.02041 68 Ru 0.04066 0.01845 0.03200 69 O 0.04330 0.05606 -0.00019 70 O -0.04500 0.01643 0.03658 71 O 0.00442 0.00976 -0.02556 72 O -0.03156 0.01138 -0.01917 73 Ni 0.00992 0.01659 -0.02277 74 Ni 0.01356 -0.00688 0.00762 75 O 0.03577 0.03421 -0.04913 76 H 0.01677 0.05827 0.02239 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194802 -0.001231 20.161888 ( 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 0.018035 -0.040028 23.321448 ( 0.0000, 0.0000, 0.0000) 9 O 3.187911 -0.005770 22.709580 ( 0.0000, 0.0000, 0.0000) 10 O 1.229842 1.537630 21.409849 ( 0.0000, 0.0000, 0.0000) 11 O 5.142690 1.536013 21.422355 ( 0.0000, 0.0000, 0.0000) 12 O 0.013630 0.043741 25.763129 ( 0.0000, 0.0000, 0.0000) 13 O 4.458429 1.518991 24.633581 ( 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 3.190637 3.097859 20.171977 ( 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 0.011326 3.063337 23.387485 ( 0.0000, 0.0000, 0.0000) 23 O 3.203828 3.101681 22.677822 ( 0.0000, 0.0000, 0.0000) 24 O 1.235632 4.640479 21.408361 ( 0.0000, 0.0000, 0.0000) 25 O 5.137977 4.639366 21.420164 ( 0.0000, 0.0000, 0.0000) 26 O -0.077257 3.159034 25.870994 ( 0.0000, 0.0000, 0.0000) 27 O 4.436840 4.733486 24.593140 ( 0.0000, 0.0000, 0.0000) 28 O 1.996572 4.708182 24.652307 ( 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 3.193230 6.204090 20.170797 ( 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 0.029971 6.195133 23.317644 ( 0.0000, 0.0000, 0.0000) 38 O 3.187709 6.214342 22.661011 ( 0.0000, 0.0000, 0.0000) 39 O 1.239831 7.758289 21.393275 ( 0.0000, 0.0000, 0.0000) 40 O 5.126984 7.755010 21.403694 ( 0.0000, 0.0000, 0.0000) 41 O 0.013946 6.261238 25.725117 ( 0.0000, 0.0000, 0.0000) 42 O 4.445711 7.759950 24.573030 ( 0.0000, 0.0000, 0.0000) 43 O 1.995224 7.754544 24.578113 ( 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 -0.012243 -0.021576 21.411653 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182036 1.528647 21.443557 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223390 -0.029615 24.859950 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.018782 1.477860 24.628365 ( 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 -0.010242 3.095771 21.441529 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181197 4.671919 21.438962 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.232322 3.131902 24.671831 ( 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 -0.014976 6.191384 21.440085 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.178703 7.764631 21.449374 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.214374 6.224739 24.927434 ( 0.0000, 0.0000, 0.0000) 69 O 3.233477 6.288770 26.606094 ( 0.0000, 0.0000, 0.0000) 70 O 3.225611 3.131432 26.577608 ( 0.0000, 0.0000, 0.0000) 71 O 3.222918 -0.056186 26.551730 ( 0.0000, 0.0000, 0.0000) 72 O 1.989235 1.548253 24.662876 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.018904 7.739153 24.571754 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.016732 4.742229 24.585130 ( 0.0000, 0.0000, 1.1000) 75 O 2.240628 3.153422 27.399629 ( 0.0000, 0.0000, 0.0000) 76 H 0.666132 3.182487 26.525139 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:29:30 -3.27 +inf -537.010904 3 1 +0.0000 iter: 2 12:30:31 -2.70 -2.27 -543.632983 3 1 +0.0000 iter: 3 12:31:32 -2.88 -1.63 -536.594368 3 1 +0.0000 iter: 4 12:32:33 -3.73 -3.00 -536.577442 3 1 +0.0000 iter: 5 12:33:34 -4.39 -3.35 -536.573019 3 1 -0.0000 iter: 6 12:34:35 -4.61 -3.48 -536.572419 2 1 +0.0000 iter: 7 12:35:36 -5.20 -3.52 -536.570394 2 1 +0.0000 iter: 8 12:36:37 -5.35 -3.70 -536.569867 2 1 +0.0000 iter: 9 12:37:38 -5.72 -3.86 -536.569652 2 1 +0.0000 iter: 10 12:38:39 -5.64 -3.95 -536.569613 2 1 +0.0000 iter: 11 12:39:40 -5.95 -3.87 -536.569426 2 1 +0.0000 iter: 12 12:40:41 -5.96 -4.07 -536.569470 2 1 +0.0000 iter: 13 12:41:42 -6.01 -4.05 -536.569444 2 1 +0.0000 Converged after 13 iterations. Dipole moment: (-60.077624, -40.947165, -0.362652) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000000) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000008) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000005) 74 Ni ( 0.000000, 0.000000, -0.000002) 75 O ( 0.000000, 0.000000, -0.000002) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.923190 Potential: -563.906470 External: +0.000000 XC: -398.696846 Entropy (-ST): -0.419910 Local: +25.320637 -------------------------- Free energy: -536.779399 Extrapolated: -536.569444 Dipole-layer corrected work functions: 5.706234, 6.806488 eV Spin contamination: 0.000021 electrons Fermi level: -6.25636 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36930 0.30180 -6.36930 0.30180 0 347 -6.31107 0.24973 -6.31107 0.24973 0 348 -6.28348 0.21079 -6.28348 0.21079 0 349 -6.23205 0.12693 -6.23205 0.12693 1 346 -6.33331 0.27444 -6.33331 0.27444 1 347 -6.30970 0.24799 -6.30970 0.24799 1 348 -6.24736 0.15170 -6.24736 0.15170 1 349 -6.20161 0.08355 -6.20161 0.08355 No gap Forces in eV/Ang: 0 O -0.00827 0.03844 -0.34452 1 O -0.00469 -0.00160 0.49209 2 O -0.46144 -0.02124 -0.68921 3 O 0.46264 -0.01805 -0.68707 4 O -0.00001 -0.01165 0.03451 5 O -0.03676 -0.00271 0.36326 6 O 0.01363 0.01480 -0.05829 7 O -0.02322 0.00846 -0.08049 8 O 0.01846 0.07023 0.15213 9 O 0.00224 0.02336 -0.00442 10 O 0.02379 0.05021 -0.00010 11 O 0.00808 0.06311 -0.00070 12 O 0.03929 0.03224 0.01912 13 O -0.02618 0.02565 0.01728 14 O -0.00528 0.00152 -0.38384 15 O 0.02123 0.01158 0.44188 16 O -0.46501 0.01371 -0.68957 17 O 0.47333 0.01076 -0.68896 18 O 0.00129 0.00620 0.01993 19 O -0.04550 -0.12089 0.34108 20 O -0.02242 -0.03789 -0.03875 21 O 0.01981 -0.03406 -0.06305 22 O 0.01307 -0.00479 0.00210 23 O -0.00052 0.01408 -0.02344 24 O 0.02812 0.01687 -0.02911 25 O -0.00148 0.00609 -0.01155 26 O -0.07917 0.09884 -0.01081 27 O -0.01447 -0.00513 -0.00944 28 O -0.00756 0.01931 0.02636 29 O -0.01056 -0.05397 -0.34096 30 O -0.00773 -0.00250 0.50538 31 O -0.45636 0.00836 -0.69458 32 O 0.45942 0.00659 -0.68583 33 O -0.00450 0.02581 -0.01255 34 O -0.03392 0.03757 0.52355 35 O 0.00205 0.00065 -0.03355 36 O -0.00865 0.00626 -0.03336 37 O 0.01975 0.07375 -0.04906 38 O 0.00281 0.00252 -0.01027 39 O 0.00811 0.01417 0.01400 40 O 0.06876 0.02642 0.01189 41 O 0.00946 0.01426 0.00566 42 O -0.00854 0.00343 -0.00787 43 O -0.04466 -0.03359 0.01897 44 O -0.00398 0.00302 1.35726 45 O 0.03078 0.00191 1.35522 46 O -0.00174 -0.00162 1.35499 47 Ru -0.00046 0.01733 1.67787 48 Ru -0.03388 0.02421 -2.31929 49 Ru 0.03744 -0.01274 0.29039 50 Ru 0.03286 0.09890 -0.36858 51 Ru -0.01367 -0.04125 -0.01573 52 Ru -0.01642 -0.00304 0.03983 53 Ru 0.05627 0.05699 0.01046 54 Ru 0.01814 -0.01800 -0.03905 55 Ru -0.00476 0.00151 1.73771 56 Ru -0.03809 0.00106 -2.29778 57 Ru -0.03457 -0.02745 0.41773 58 Ru 0.02921 -0.00736 -0.33892 59 Ru -0.01688 -0.02791 0.01099 60 Ru -0.00915 -0.03824 0.02629 61 Ru 0.01962 0.01301 0.05052 62 Ru 0.00099 -0.02353 1.69191 63 Ru 0.01103 -0.02700 -2.32568 64 Ru 0.03239 0.00942 0.28567 65 Ru 0.03844 -0.08462 -0.37757 66 Ru -0.01382 -0.01403 0.03769 67 Ru -0.02700 0.01957 -0.00269 68 Ru 0.07254 0.03947 0.07919 69 O 0.05452 0.05303 -0.05610 70 O -0.21911 0.02552 0.14142 71 O 0.00035 0.01299 -0.01267 72 O -0.06327 -0.00423 -0.02060 73 Ni 0.03862 0.02609 -0.04183 74 Ni 0.01651 -0.00480 0.01360 75 O 0.16024 0.03517 -0.19166 76 H 0.00674 0.07641 0.02104 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194429 -0.001930 20.162085 ( 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 0.018489 -0.035591 23.321953 ( 0.0000, 0.0000, 0.0000) 9 O 3.188174 -0.005847 22.709921 ( 0.0000, 0.0000, 0.0000) 10 O 1.229024 1.536941 21.408118 ( 0.0000, 0.0000, 0.0000) 11 O 5.140715 1.536068 21.421351 ( 0.0000, 0.0000, 0.0000) 12 O 0.018305 0.051774 25.765005 ( 0.0000, 0.0000, 0.0000) 13 O 4.463017 1.523805 24.636284 ( 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 3.190606 3.095990 20.172158 ( 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 0.014675 3.065304 23.383856 ( 0.0000, 0.0000, 0.0000) 23 O 3.203349 3.100913 22.680686 ( 0.0000, 0.0000, 0.0000) 24 O 1.235093 4.638851 21.405985 ( 0.0000, 0.0000, 0.0000) 25 O 5.136491 4.637833 21.419577 ( 0.0000, 0.0000, 0.0000) 26 O -0.079791 3.173612 25.864606 ( 0.0000, 0.0000, 0.0000) 27 O 4.437515 4.735136 24.591086 ( 0.0000, 0.0000, 0.0000) 28 O 2.000412 4.712595 24.660926 ( 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 3.192294 6.201150 20.172435 ( 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 0.036245 6.190239 23.317731 ( 0.0000, 0.0000, 0.0000) 38 O 3.186957 6.213138 22.659621 ( 0.0000, 0.0000, 0.0000) 39 O 1.237609 7.757998 21.394996 ( 0.0000, 0.0000, 0.0000) 40 O 5.126829 7.753817 21.406764 ( 0.0000, 0.0000, 0.0000) 41 O 0.014279 6.262717 25.723677 ( 0.0000, 0.0000, 0.0000) 42 O 4.451745 7.763215 24.570651 ( 0.0000, 0.0000, 0.0000) 43 O 1.999289 7.755776 24.575633 ( 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 -0.014045 -0.021860 21.411469 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180188 1.528188 21.442790 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.228723 -0.027698 24.857729 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.022458 1.482524 24.627458 ( 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 -0.011350 3.095102 21.438749 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.179965 4.669274 21.439256 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.234946 3.133150 24.671254 ( 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 -0.016405 6.190330 21.439583 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.177098 7.763502 21.449664 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.217443 6.227322 24.930618 ( 0.0000, 0.0000, 0.0000) 69 O 3.240375 6.297597 26.608877 ( 0.0000, 0.0000, 0.0000) 70 O 3.219722 3.128455 26.576858 ( 0.0000, 0.0000, 0.0000) 71 O 3.225174 -0.055666 26.549407 ( 0.0000, 0.0000, 0.0000) 72 O 1.992669 1.549081 24.660263 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.021372 7.740049 24.571196 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.018989 4.742965 24.582447 ( 0.0000, 0.0000, 1.1000) 75 O 2.229142 3.161669 27.395152 ( 0.0000, 0.0000, 0.0000) 76 H 0.658204 3.197129 26.525845 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:43:58 -2.49 +inf -536.683649 2 1 +0.0000 iter: 2 12:44:59 -2.96 -2.56 -538.104907 3 1 -0.0000 iter: 3 12:46:00 -3.34 -1.97 -536.577337 3 1 +0.0000 iter: 4 12:47:01 -4.06 -3.10 -536.572157 3 1 +0.0000 iter: 5 12:48:03 -4.38 -3.23 -536.569126 2 1 +0.0000 iter: 6 12:49:04 -4.49 -3.36 -536.567792 3 1 +0.0000 iter: 7 12:50:05 -5.30 -3.38 -536.567127 3 1 +0.0000 iter: 8 12:51:06 -5.29 -3.50 -536.566781 2 1 +0.0000 iter: 9 12:52:07 -5.28 -3.53 -536.566179 2 1 +0.0000 iter: 10 12:53:07 -5.30 -3.73 -536.566063 2 1 +0.0000 iter: 11 12:54:08 -5.43 -3.78 -536.566176 2 1 -0.0000 iter: 12 12:55:08 -5.92 -3.67 -536.566077 2 1 -0.0000 iter: 13 12:56:09 -5.83 -3.77 -536.565924 2 1 -0.0000 iter: 14 12:57:10 -5.56 -3.95 -536.565926 2 1 -0.0000 iter: 15 12:58:11 -5.67 -4.04 -536.565959 2 1 -0.0000 iter: 16 12:59:12 -6.20 -3.96 -536.566049 2 1 -0.0000 iter: 17 13:00:13 -6.28 -3.92 -536.565936 2 1 -0.0000 iter: 18 13:01:14 -6.16 -4.18 -536.565940 2 1 -0.0000 Converged after 18 iterations. Dipole moment: (-60.795006, -41.923120, -0.363039) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000011) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000004) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000013) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000004) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000009) 74 Ni ( 0.000000, 0.000000, -0.000002) 75 O ( 0.000000, 0.000000, -0.000004) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.834995 Potential: -563.837083 External: +0.000000 XC: -398.690647 Entropy (-ST): -0.419990 Local: +25.336790 -------------------------- Free energy: -536.775935 Extrapolated: -536.565940 Dipole-layer corrected work functions: 5.705705, 6.807134 eV Spin contamination: 0.000029 electrons Fermi level: -6.25642 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36893 0.30156 -6.36893 0.30156 0 347 -6.31169 0.25043 -6.31169 0.25043 0 348 -6.28336 0.21052 -6.28336 0.21052 0 349 -6.23251 0.12756 -6.23251 0.12756 1 346 -6.33333 0.27440 -6.33333 0.27440 1 347 -6.30980 0.24804 -6.30980 0.24805 1 348 -6.24740 0.15168 -6.24741 0.15168 1 349 -6.20165 0.08354 -6.20166 0.08354 No gap Forces in eV/Ang: 0 O -0.00850 0.03756 -0.34652 1 O -0.00473 -0.00283 0.49067 2 O -0.45903 -0.02078 -0.69091 3 O 0.46012 -0.01788 -0.68876 4 O 0.00592 -0.03475 0.03360 5 O -0.04530 -0.01179 0.36558 6 O 0.01530 0.01405 -0.05840 7 O -0.02468 0.00872 -0.08197 8 O 0.00758 -0.01679 0.15657 9 O 0.01516 0.03157 -0.03934 10 O 0.02594 0.06177 0.02027 11 O 0.03684 0.06152 0.01454 12 O -0.00055 -0.07712 -0.03997 13 O -0.08227 -0.03675 -0.01302 14 O -0.00586 0.00099 -0.38225 15 O 0.02043 0.01147 0.44267 16 O -0.46222 0.01317 -0.69073 17 O 0.47148 0.01032 -0.68963 18 O 0.00048 0.03819 -0.00384 19 O -0.05210 -0.12633 0.29300 20 O -0.02136 -0.03900 -0.03580 21 O 0.01927 -0.03664 -0.06314 22 O -0.03701 -0.04168 0.04800 23 O 0.00819 0.01136 -0.10481 24 O 0.02537 0.04517 -0.00877 25 O 0.01647 0.03769 -0.00458 26 O -0.02399 -0.35301 0.02589 27 O 0.00856 -0.00155 0.01559 28 O -0.05292 -0.06900 -0.07366 29 O -0.01096 -0.05590 -0.34165 30 O -0.00791 -0.00256 0.50170 31 O -0.45373 0.00850 -0.69568 32 O 0.45736 0.00716 -0.68674 33 O 0.01238 0.08379 -0.06035 34 O -0.04087 0.03617 0.51024 35 O 0.00072 -0.00277 -0.02558 36 O -0.00670 0.00305 -0.02906 37 O -0.01446 0.26309 -0.10613 38 O 0.02643 -0.00648 0.04021 39 O 0.04414 0.02182 -0.01183 40 O 0.04578 0.04548 -0.04010 41 O -0.00502 -0.00418 0.01933 42 O -0.11401 -0.08351 -0.00623 43 O -0.09768 -0.03666 0.05617 44 O -0.00381 0.00345 1.35887 45 O 0.03118 0.00248 1.35752 46 O -0.00231 -0.00127 1.35496 47 Ru -0.00082 0.01714 1.67830 48 Ru -0.03384 0.02324 -2.31642 49 Ru 0.04024 -0.01264 0.29268 50 Ru 0.03548 0.09979 -0.37868 51 Ru -0.01954 -0.01624 -0.00019 52 Ru -0.01397 -0.02563 0.07606 53 Ru 0.07847 0.05951 -0.00376 54 Ru 0.02585 0.05231 0.00313 55 Ru -0.00492 0.00145 1.73775 56 Ru -0.03924 0.00264 -2.29484 57 Ru -0.03271 -0.03005 0.41271 58 Ru 0.03071 -0.00224 -0.34924 59 Ru -0.01999 -0.02620 0.01914 60 Ru -0.01270 -0.03714 0.04701 61 Ru 0.00166 0.03219 0.09004 62 Ru 0.00065 -0.02345 1.69230 63 Ru 0.01070 -0.02725 -2.32187 64 Ru 0.03393 0.00757 0.30310 65 Ru 0.04023 -0.08242 -0.37892 66 Ru -0.02249 -0.03175 0.04626 67 Ru -0.02451 0.02279 -0.01040 68 Ru 0.12356 0.11168 0.07743 69 O 0.01961 -0.05210 -0.08711 70 O -0.31238 -0.02624 0.32018 71 O -0.00513 0.01169 0.00762 72 O -0.08735 -0.00618 0.00999 73 Ni 0.04810 0.05634 -0.03753 74 Ni 0.01403 0.02709 -0.00007 75 O 0.29732 -0.03646 -0.26872 76 H 0.01386 0.04184 -0.01053 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194671 -0.001710 20.162329 ( 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 0.018303 -0.037570 23.322984 ( 0.0000, 0.0000, 0.0000) 9 O 3.188133 -0.005495 22.709547 ( 0.0000, 0.0000, 0.0000) 10 O 1.229811 1.537871 21.409258 ( 0.0000, 0.0000, 0.0000) 11 O 5.142018 1.536624 21.422002 ( 0.0000, 0.0000, 0.0000) 12 O 0.015592 0.046894 25.764067 ( 0.0000, 0.0000, 0.0000) 13 O 4.459709 1.520987 24.634951 ( 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 3.190656 3.097336 20.172091 ( 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 0.012490 3.063874 23.386044 ( 0.0000, 0.0000, 0.0000) 23 O 3.203741 3.101448 22.678697 ( 0.0000, 0.0000, 0.0000) 24 O 1.235716 4.640088 21.407145 ( 0.0000, 0.0000, 0.0000) 25 O 5.137379 4.638894 21.419793 ( 0.0000, 0.0000, 0.0000) 26 O -0.078757 3.164132 25.869238 ( 0.0000, 0.0000, 0.0000) 27 O 4.437197 4.734181 24.592232 ( 0.0000, 0.0000, 0.0000) 28 O 1.997959 4.709920 24.655276 ( 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 3.192880 6.203432 20.171146 ( 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 0.032375 6.194658 23.316943 ( 0.0000, 0.0000, 0.0000) 38 O 3.187595 6.213773 22.660547 ( 0.0000, 0.0000, 0.0000) 39 O 1.239070 7.758415 21.394010 ( 0.0000, 0.0000, 0.0000) 40 O 5.127607 7.754938 21.404784 ( 0.0000, 0.0000, 0.0000) 41 O 0.014082 6.261890 25.724750 ( 0.0000, 0.0000, 0.0000) 42 O 4.447724 7.760912 24.571903 ( 0.0000, 0.0000, 0.0000) 43 O 1.996361 7.754720 24.577447 ( 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 -0.012974 -0.021661 21.411907 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181253 1.528567 21.443484 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.225892 -0.028480 24.858959 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.020155 1.479898 24.627954 ( 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 -0.010708 3.095545 21.440451 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.180664 4.670615 21.439117 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.233266 3.132514 24.672023 ( 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 -0.015608 6.190847 21.439867 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.178011 7.764253 21.449590 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.216161 6.226160 24.928603 ( 0.0000, 0.0000, 0.0000) 69 O 3.236482 6.292113 26.607044 ( 0.0000, 0.0000, 0.0000) 70 O 3.223058 3.130375 26.577612 ( 0.0000, 0.0000, 0.0000) 71 O 3.223762 -0.055836 26.550573 ( 0.0000, 0.0000, 0.0000) 72 O 1.989997 1.548534 24.661769 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.020028 7.739865 24.571267 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.017623 4.742597 24.583995 ( 0.0000, 0.0000, 1.1000) 75 O 2.236575 3.157040 27.397461 ( 0.0000, 0.0000, 0.0000) 76 H 0.663022 3.188549 26.525303 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:03:30 -2.93 +inf -536.574394 3 1 -0.0000 iter: 2 13:04:32 -3.82 -3.35 -536.571613 3 1 -0.0000 iter: 3 13:05:33 -4.27 -3.43 -536.580672 3 1 -0.0000 iter: 4 13:06:34 -4.66 -3.06 -536.571194 3 1 -0.0000 iter: 5 13:07:35 -5.02 -3.51 -536.570445 3 1 -0.0000 iter: 6 13:08:37 -5.34 -3.73 -536.570410 2 1 -0.0000 iter: 7 13:09:38 -5.45 -3.76 -536.570205 2 1 -0.0000 iter: 8 13:10:39 -5.42 -3.90 -536.570128 2 1 -0.0000 iter: 9 13:11:40 -5.67 -3.98 -536.570012 2 1 -0.0000 iter: 10 13:12:41 -5.95 -4.04 -536.569987 2 1 -0.0000 iter: 11 13:13:42 -6.22 -4.03 -536.570110 2 1 -0.0000 Converged after 11 iterations. Dipole moment: (-60.326751, -41.442030, -0.364419) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000009) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000003) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000012) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000004) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000008) 74 Ni ( 0.000000, 0.000000, -0.000002) 75 O ( 0.000000, 0.000000, -0.000003) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.781291 Potential: -563.781733 External: +0.000000 XC: -398.698577 Entropy (-ST): -0.420074 Local: +25.338947 -------------------------- Free energy: -536.780147 Extrapolated: -536.570110 Dipole-layer corrected work functions: 5.703323, 6.808939 eV Spin contamination: 0.000027 electrons Fermi level: -6.25613 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36836 0.30140 -6.36836 0.30140 0 347 -6.31241 0.25167 -6.31241 0.25167 0 348 -6.28271 0.20995 -6.28271 0.20995 0 349 -6.23025 0.12446 -6.23025 0.12446 1 346 -6.33320 0.27455 -6.33320 0.27455 1 347 -6.30978 0.24839 -6.30978 0.24839 1 348 -6.24804 0.15320 -6.24804 0.15320 1 349 -6.20152 0.08373 -6.20152 0.08373 No gap Forces in eV/Ang: 0 O -0.00808 0.03846 -0.34368 1 O -0.00456 -0.00254 0.49012 2 O -0.45941 -0.02098 -0.68849 3 O 0.46060 -0.01793 -0.68616 4 O 0.00412 -0.02223 0.03288 5 O -0.03676 -0.00196 0.36328 6 O 0.01430 0.01436 -0.05401 7 O -0.02422 0.00796 -0.07553 8 O 0.01007 0.00373 0.15032 9 O 0.00414 0.02842 -0.03173 10 O 0.03094 0.06506 0.02326 11 O 0.03802 0.06568 0.01171 12 O -0.01876 -0.08131 -0.03488 13 O -0.09230 -0.05457 -0.00651 14 O -0.00638 0.00007 -0.38365 15 O 0.02078 0.01212 0.44175 16 O -0.46248 0.01344 -0.68859 17 O 0.47122 0.01054 -0.68774 18 O 0.00161 0.03939 -0.00145 19 O -0.04578 -0.11986 0.31125 20 O -0.02129 -0.03858 -0.03569 21 O 0.01840 -0.03457 -0.05978 22 O -0.03690 -0.03330 0.04429 23 O 0.00174 0.00706 -0.08771 24 O 0.02791 0.05075 -0.00071 25 O 0.02045 0.03544 -0.00489 26 O -0.05483 -0.24404 0.02386 27 O 0.01156 -0.01266 0.01462 28 O -0.07696 -0.05119 -0.05924 29 O -0.00977 -0.05425 -0.33955 30 O -0.00769 -0.00198 0.50089 31 O -0.45402 0.00831 -0.69356 32 O 0.45723 0.00670 -0.68472 33 O 0.00820 0.07568 -0.04310 34 O -0.03536 0.03592 0.51073 35 O 0.00314 0.00019 -0.03419 36 O -0.01018 0.00551 -0.03370 37 O -0.01230 0.23014 -0.08852 38 O 0.01206 -0.00462 0.02725 39 O 0.04082 0.02404 -0.00316 40 O 0.06207 0.05105 -0.03004 41 O 0.01088 -0.03590 0.02261 42 O -0.12092 -0.07174 -0.00224 43 O -0.12157 -0.04461 0.03384 44 O -0.00412 0.00332 1.37109 45 O 0.03101 0.00179 1.36915 46 O -0.00207 -0.00118 1.36773 47 Ru -0.00071 0.01733 1.67959 48 Ru -0.03444 0.02410 -2.30101 49 Ru 0.03709 -0.01076 0.29754 50 Ru 0.03398 0.09989 -0.36796 51 Ru -0.00961 -0.02096 -0.00984 52 Ru -0.01854 -0.02202 0.03629 53 Ru 0.05726 0.04784 -0.01064 54 Ru 0.02879 0.01797 -0.03429 55 Ru -0.00478 0.00151 1.74033 56 Ru -0.03899 0.00096 -2.27994 57 Ru -0.03532 -0.02885 0.42286 58 Ru 0.03059 -0.00463 -0.34042 59 Ru -0.01175 -0.01766 -0.00107 60 Ru -0.01648 -0.02455 0.03461 61 Ru 0.04179 0.02316 0.05710 62 Ru 0.00086 -0.02353 1.69374 63 Ru 0.01072 -0.02700 -2.30742 64 Ru 0.03110 0.00609 0.29136 65 Ru 0.04012 -0.08324 -0.37863 66 Ru -0.00621 -0.01996 0.03633 67 Ru -0.03318 0.00012 0.00447 68 Ru 0.06754 0.07711 0.10403 69 O -0.00385 -0.04999 -0.08878 70 O -0.22956 0.00623 0.28853 71 O -0.01122 0.00277 0.00247 72 O -0.09721 -0.02965 0.00517 73 Ni 0.03605 0.03289 -0.02700 74 Ni 0.01466 0.01086 0.01858 75 O 0.28355 0.03635 -0.21267 76 H 0.03737 0.00081 0.00524 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195575 -0.000504 20.163394 ( 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 0.017672 -0.045013 23.326493 ( 0.0000, 0.0000, 0.0000) 9 O 3.187703 -0.004264 22.708185 ( 0.0000, 0.0000, 0.0000) 10 O 1.232997 1.541551 21.413928 ( 0.0000, 0.0000, 0.0000) 11 O 5.147073 1.538907 21.424594 ( 0.0000, 0.0000, 0.0000) 12 O 0.004475 0.027969 25.760569 ( 0.0000, 0.0000, 0.0000) 13 O 4.446491 1.509584 24.630343 ( 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 3.190910 3.102596 20.172168 ( 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 0.003905 3.058431 23.394522 ( 0.0000, 0.0000, 0.0000) 23 O 3.205070 3.103316 22.671766 ( 0.0000, 0.0000, 0.0000) 24 O 1.238149 4.644792 21.412034 ( 0.0000, 0.0000, 0.0000) 25 O 5.140952 4.642702 21.420772 ( 0.0000, 0.0000, 0.0000) 26 O -0.075686 3.129233 25.886837 ( 0.0000, 0.0000, 0.0000) 27 O 4.435659 4.730318 24.596848 ( 0.0000, 0.0000, 0.0000) 28 O 1.987741 4.700213 24.633482 ( 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 3.195030 6.211933 20.166634 ( 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 0.017142 6.211329 23.314467 ( 0.0000, 0.0000, 0.0000) 38 O 3.189730 6.216255 22.663724 ( 0.0000, 0.0000, 0.0000) 39 O 1.244508 7.759866 21.390393 ( 0.0000, 0.0000, 0.0000) 40 O 5.131105 7.759231 21.397445 ( 0.0000, 0.0000, 0.0000) 41 O 0.013733 6.258013 25.729254 ( 0.0000, 0.0000, 0.0000) 42 O 4.432174 7.752231 24.576621 ( 0.0000, 0.0000, 0.0000) 43 O 1.984380 7.750513 24.583899 ( 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 -0.008628 -0.021352 21.412776 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185273 1.530303 21.445414 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214540 -0.031639 24.863732 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011386 1.469039 24.629101 ( 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 -0.008160 3.097179 21.446567 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.183291 4.675753 21.438615 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227652 3.129509 24.674552 ( 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 -0.012164 6.193221 21.440982 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.181220 7.766510 21.449422 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210099 6.221323 24.921508 ( 0.0000, 0.0000, 0.0000) 69 O 3.220722 6.270767 26.599428 ( 0.0000, 0.0000, 0.0000) 70 O 3.237902 3.138366 26.581010 ( 0.0000, 0.0000, 0.0000) 71 O 3.218168 -0.056553 26.554846 ( 0.0000, 0.0000, 0.0000) 72 O 1.979138 1.545444 24.668013 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.014474 7.738653 24.571931 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012161 4.740725 24.590448 ( 0.0000, 0.0000, 1.1000) 75 O 2.266968 3.140521 27.406511 ( 0.0000, 0.0000, 0.0000) 76 H 0.682514 3.153655 26.523730 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:15:59 -1.70 +inf -542.094220 3 1 -0.0000 iter: 2 13:17:00 -1.36 -1.68 -632.984499 36 1 -0.0000 iter: 3 13:18:02 -1.71 -1.21 -539.851249 37 1 -0.0000 iter: 4 13:19:03 -2.28 -1.88 -537.487506 4 1 -0.0000 iter: 5 13:20:03 -2.37 -2.16 -536.718720 3 1 -0.0000 iter: 6 13:21:04 -2.97 -2.50 -536.654802 3 1 -0.0000 iter: 7 13:22:05 -3.85 -2.62 -536.593308 3 1 -0.0000 iter: 8 13:23:06 -4.22 -2.95 -536.589967 2 1 -0.0000 iter: 9 13:24:07 -4.38 -2.92 -536.577639 3 1 -0.0000 iter: 10 13:25:07 -4.59 -3.09 -536.573959 2 1 -0.0000 iter: 11 13:26:08 -4.85 -3.17 -536.573551 2 1 -0.0000 iter: 12 13:27:08 -5.10 -3.16 -536.571906 3 1 -0.0000 iter: 13 13:28:09 -5.27 -3.22 -536.571434 2 1 -0.0000 iter: 14 13:29:10 -5.04 -3.25 -536.569953 3 1 -0.0000 iter: 15 13:30:10 -4.86 -3.36 -536.569602 2 1 -0.0000 iter: 16 13:31:12 -4.81 -3.37 -536.569271 3 1 -0.0000 iter: 17 13:32:13 -4.96 -3.41 -536.568770 2 1 -0.0000 iter: 18 13:33:14 -5.07 -3.52 -536.568475 3 1 -0.0000 iter: 19 13:34:16 -5.14 -3.64 -536.568603 2 1 -0.0000 iter: 20 13:35:17 -5.55 -3.63 -536.568498 2 1 -0.0000 iter: 21 13:36:18 -5.95 -3.68 -536.568539 2 1 -0.0000 iter: 22 13:37:18 -6.12 -3.69 -536.568438 2 1 -0.0000 iter: 23 13:38:19 -6.18 -3.77 -536.568468 2 1 -0.0000 iter: 24 13:39:20 -6.31 -3.78 -536.568430 2 1 -0.0000 iter: 25 13:40:21 -6.58 -3.81 -536.568454 2 1 -0.0000 iter: 26 13:41:22 -6.54 -3.84 -536.568421 2 1 -0.0000 iter: 27 13:42:23 -6.30 -3.88 -536.568427 2 1 -0.0000 iter: 28 13:43:23 -6.29 -3.93 -536.568424 2 1 -0.0000 iter: 29 13:44:24 -6.41 -3.90 -536.568447 2 1 -0.0000 iter: 30 13:45:25 -6.44 -3.98 -536.568396 2 1 -0.0000 iter: 31 13:46:26 -6.09 -4.02 -536.568388 2 1 -0.0000 Converged after 31 iterations. Dipole moment: (-58.392059, -39.480739, -0.359730) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000004) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000003) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000010) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000006) 74 Ni ( 0.000000, 0.000000, -0.000002) 75 O ( 0.000000, 0.000000, -0.000003) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.364643 Potential: -563.310131 External: +0.000000 XC: -398.722610 Entropy (-ST): -0.420574 Local: +25.309997 -------------------------- Free energy: -536.778675 Extrapolated: -536.568388 Dipole-layer corrected work functions: 5.706964, 6.798354 eV Spin contamination: 0.000023 electrons Fermi level: -6.25266 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36736 0.30280 -6.36736 0.30280 0 347 -6.30683 0.24904 -6.30683 0.24904 0 348 -6.27986 0.21092 -6.27986 0.21092 0 349 -6.22716 0.12507 -6.22716 0.12507 1 346 -6.32938 0.27422 -6.32938 0.27422 1 347 -6.30587 0.24783 -6.30587 0.24783 1 348 -6.24366 0.15170 -6.24366 0.15170 1 349 -6.19798 0.08365 -6.19798 0.08365 No gap Forces in eV/Ang: 0 O -0.00725 0.04288 -0.34407 1 O -0.00459 0.00009 0.49111 2 O -0.45898 -0.02207 -0.69397 3 O 0.46030 -0.01838 -0.69179 4 O -0.00200 -0.00103 0.00899 5 O -0.02413 0.01481 0.36955 6 O 0.01299 0.01603 -0.05748 7 O -0.02169 0.00906 -0.07822 8 O -0.00807 0.06421 -0.01072 9 O 0.00242 -0.00263 0.03881 10 O -0.00513 -0.02026 -0.02111 11 O -0.02818 -0.00319 -0.01313 12 O 0.03379 0.14170 0.08978 13 O 0.09423 0.09193 0.04735 14 O -0.00522 -0.00113 -0.38725 15 O 0.02051 0.01131 0.44138 16 O -0.46226 0.01463 -0.69530 17 O 0.46938 0.01161 -0.69545 18 O 0.00374 -0.02362 0.03459 19 O -0.03389 -0.10644 0.37657 20 O -0.01887 -0.03550 -0.04192 21 O 0.01677 -0.03125 -0.06305 22 O 0.03172 0.02630 -0.04747 23 O -0.00432 0.00247 0.07520 24 O 0.00218 -0.04532 -0.02637 25 O -0.02736 -0.03782 -0.00737 26 O 0.00870 0.24455 -0.05460 27 O -0.01689 0.01013 -0.02637 28 O 0.07842 0.06328 0.06755 29 O -0.00767 -0.05139 -0.33997 30 O -0.00722 -0.00086 0.50453 31 O -0.45454 0.00823 -0.70022 32 O 0.45677 0.00539 -0.69207 33 O -0.00774 -0.04835 0.03302 34 O -0.02637 0.04141 0.51858 35 O 0.00554 0.00754 -0.04207 36 O -0.01142 0.01283 -0.03785 37 O 0.02498 -0.13969 0.02401 38 O -0.01032 -0.00370 -0.02870 39 O -0.02898 0.00765 0.03167 40 O -0.00054 -0.01774 0.05355 41 O -0.01322 0.02539 -0.03264 42 O 0.11588 0.04821 -0.02513 43 O 0.06727 0.00981 -0.02602 44 O -0.00413 0.00201 1.35334 45 O 0.03064 -0.00035 1.34914 46 O -0.00122 -0.00136 1.35097 47 Ru -0.00004 0.01763 1.68440 48 Ru -0.03363 0.02760 -2.31819 49 Ru 0.03582 -0.02262 0.30075 50 Ru 0.02419 0.10234 -0.36606 51 Ru -0.00470 -0.00958 -0.00944 52 Ru 0.00969 0.03466 -0.01748 53 Ru -0.03089 -0.00181 -0.01464 54 Ru -0.00823 -0.01044 0.05014 55 Ru -0.00444 0.00151 1.74412 56 Ru -0.03602 -0.00399 -2.29956 57 Ru -0.03599 -0.01648 0.41711 58 Ru 0.02365 -0.01409 -0.33860 59 Ru -0.00584 0.00430 0.00175 60 Ru 0.01505 -0.02319 -0.01214 61 Ru 0.00158 -0.01094 -0.02200 62 Ru 0.00117 -0.02383 1.69779 63 Ru 0.01113 -0.02680 -2.32802 64 Ru 0.03424 0.02477 0.25996 65 Ru 0.03030 -0.09122 -0.37823 66 Ru -0.00646 0.03425 0.00101 67 Ru 0.01925 0.02839 -0.00631 68 Ru -0.01956 -0.05989 0.02314 69 O 0.05529 0.06472 0.01281 70 O 0.05878 -0.01587 -0.13201 71 O 0.01527 0.01495 0.00113 72 O 0.05268 0.01836 -0.01115 73 Ni -0.01696 -0.02089 0.00290 74 Ni -0.00725 -0.02442 -0.01275 75 O -0.13035 0.01499 0.04854 76 H -0.01720 0.05733 0.03096 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195105 -0.001300 20.163154 ( 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 0.017944 -0.040267 23.325425 ( 0.0000, 0.0000, 0.0000) 9 O 3.188041 -0.004749 22.708950 ( 0.0000, 0.0000, 0.0000) 10 O 1.231480 1.539861 21.411457 ( 0.0000, 0.0000, 0.0000) 11 O 5.144319 1.538083 21.423234 ( 0.0000, 0.0000, 0.0000) 12 O 0.010508 0.038729 25.762996 ( 0.0000, 0.0000, 0.0000) 13 O 4.453651 1.516029 24.633467 ( 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 3.190821 3.099887 20.172306 ( 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 0.008443 3.061310 23.389655 ( 0.0000, 0.0000, 0.0000) 23 O 3.204377 3.102257 22.675685 ( 0.0000, 0.0000, 0.0000) 24 O 1.237028 4.642248 21.409191 ( 0.0000, 0.0000, 0.0000) 25 O 5.138935 4.640581 21.420166 ( 0.0000, 0.0000, 0.0000) 26 O -0.077471 3.147891 25.877185 ( 0.0000, 0.0000, 0.0000) 27 O 4.436503 4.732487 24.594290 ( 0.0000, 0.0000, 0.0000) 28 O 1.993298 4.705671 24.645309 ( 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 3.193866 6.207430 20.169033 ( 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 0.025490 6.203186 23.315352 ( 0.0000, 0.0000, 0.0000) 38 O 3.188611 6.214738 22.661997 ( 0.0000, 0.0000, 0.0000) 39 O 1.241561 7.759388 21.392620 ( 0.0000, 0.0000, 0.0000) 40 O 5.129665 7.757211 21.401652 ( 0.0000, 0.0000, 0.0000) 41 O 0.013875 6.259861 25.726837 ( 0.0000, 0.0000, 0.0000) 42 O 4.440616 7.756677 24.573747 ( 0.0000, 0.0000, 0.0000) 43 O 1.990589 7.752610 24.580320 ( 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 -0.011032 -0.021331 21.412409 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183008 1.529460 21.444419 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220884 -0.029788 24.860684 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016205 1.475167 24.628318 ( 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 -0.009570 3.096361 21.443009 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181809 4.672643 21.439027 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.230794 3.131204 24.673184 ( 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 -0.014073 6.192002 21.440290 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.179447 7.765289 21.449471 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.213540 6.224140 24.925809 ( 0.0000, 0.0000, 0.0000) 69 O 3.229572 6.282293 26.603389 ( 0.0000, 0.0000, 0.0000) 70 O 3.230165 3.133745 26.579618 ( 0.0000, 0.0000, 0.0000) 71 O 3.221278 -0.056045 26.552335 ( 0.0000, 0.0000, 0.0000) 72 O 1.984787 1.546912 24.664696 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.017567 7.739502 24.571729 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.015103 4.741746 24.586779 ( 0.0000, 0.0000, 1.1000) 75 O 2.250706 3.150270 27.400943 ( 0.0000, 0.0000, 0.0000) 76 H 0.671753 3.172889 26.524730 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:48:42 -2.26 +inf -536.604222 3 1 -0.0000 iter: 2 13:49:44 -3.07 -2.86 -536.787358 3 1 -0.0000 iter: 3 13:50:45 -3.63 -2.42 -536.584493 3 1 -0.0000 iter: 4 13:51:46 -3.94 -3.09 -536.576307 3 1 -0.0000 iter: 5 13:52:47 -4.22 -3.33 -536.576317 3 1 -0.0000 iter: 6 13:53:47 -4.78 -3.29 -536.575968 3 1 -0.0000 iter: 7 13:54:49 -4.83 -3.33 -536.576754 3 1 -0.0000 iter: 8 13:55:49 -4.94 -3.25 -536.574554 3 1 -0.0000 iter: 9 13:56:50 -5.05 -3.45 -536.573910 2 1 -0.0000 iter: 10 13:57:52 -5.31 -3.62 -536.573798 2 1 -0.0000 iter: 11 13:58:53 -5.51 -3.65 -536.573859 2 1 -0.0000 iter: 12 13:59:53 -5.47 -3.62 -536.573652 2 1 -0.0000 iter: 13 14:00:54 -5.61 -3.63 -536.573475 2 1 -0.0000 iter: 14 14:01:55 -5.44 -3.79 -536.573424 2 1 -0.0000 iter: 15 14:02:56 -5.55 -3.81 -536.573428 2 1 -0.0000 iter: 16 14:03:57 -5.86 -3.88 -536.573416 2 1 +0.0000 iter: 17 14:04:58 -6.10 -3.81 -536.573348 2 1 +0.0000 iter: 18 14:05:59 -6.06 -3.97 -536.573319 2 1 +0.0000 iter: 19 14:07:00 -6.23 -3.97 -536.573317 2 1 +0.0000 iter: 20 14:08:02 -6.62 -4.02 -536.573280 2 1 +0.0000 Converged after 20 iterations. Dipole moment: (-59.445873, -40.699496, -0.360503) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000003) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000002) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000002) 74 Ni ( 0.000000, 0.000000, 0.000001) 75 O ( 0.000000, 0.000000, -0.000002) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.748560 Potential: -563.696536 External: +0.000000 XC: -398.733387 Entropy (-ST): -0.420232 Local: +25.318199 -------------------------- Free energy: -536.783396 Extrapolated: -536.573280 Dipole-layer corrected work functions: 5.707136, 6.800871 eV Spin contamination: 0.000011 electrons Fermi level: -6.25400 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36827 0.30255 -6.36827 0.30255 0 347 -6.30819 0.24907 -6.30819 0.24907 0 348 -6.28121 0.21093 -6.28121 0.21093 0 349 -6.22984 0.12716 -6.22984 0.12716 1 346 -6.33078 0.27427 -6.33078 0.27427 1 347 -6.30724 0.24787 -6.30724 0.24787 1 348 -6.24462 0.15107 -6.24462 0.15107 1 349 -6.19917 0.08345 -6.19917 0.08345 No gap Forces in eV/Ang: 0 O -0.00764 0.04010 -0.34651 1 O -0.00435 -0.00147 0.48985 2 O -0.46182 -0.02134 -0.69167 3 O 0.46294 -0.01814 -0.68931 4 O 0.00537 -0.02546 0.01762 5 O -0.03541 0.00384 0.37010 6 O 0.01441 0.01500 -0.05806 7 O -0.02264 0.00904 -0.07979 8 O -0.01045 -0.00788 0.08755 9 O 0.01205 0.01674 -0.02523 10 O 0.01296 0.03436 0.01267 11 O 0.01395 0.03681 0.00800 12 O -0.00247 -0.08691 -0.03537 13 O -0.05469 -0.05122 -0.00162 14 O -0.00512 0.00048 -0.38456 15 O 0.02091 0.01127 0.44033 16 O -0.46503 0.01386 -0.69229 17 O 0.47319 0.01104 -0.69166 18 O 0.00305 0.02429 0.00500 19 O -0.04279 -0.11429 0.31501 20 O -0.01930 -0.03764 -0.03987 21 O 0.01789 -0.03454 -0.06415 22 O -0.01754 -0.00832 0.00873 23 O 0.01661 -0.00466 -0.06487 24 O 0.01439 0.02909 0.00896 25 O 0.01027 0.02067 0.00009 26 O -0.06326 -0.36048 -0.02514 27 O 0.01787 0.00914 0.00771 28 O -0.03949 -0.05174 -0.01987 29 O -0.00919 -0.05174 -0.34172 30 O -0.00737 -0.00191 0.49773 31 O -0.45691 0.00832 -0.69726 32 O 0.45984 0.00617 -0.68865 33 O 0.01071 0.05349 -0.03399 34 O -0.03570 0.04062 0.50787 35 O 0.00289 0.00188 -0.03408 36 O -0.00797 0.00757 -0.03400 37 O -0.02804 0.14980 -0.07973 38 O 0.01529 -0.00441 0.03773 39 O 0.01576 0.01426 -0.00580 40 O 0.03105 0.02904 -0.01461 41 O -0.01698 -0.02480 0.00288 42 O -0.08532 -0.06846 0.00839 43 O -0.04988 -0.00912 0.01974 44 O -0.00395 0.00297 1.35556 45 O 0.03094 0.00042 1.35301 46 O -0.00209 -0.00115 1.35276 47 Ru -0.00054 0.01735 1.68207 48 Ru -0.03351 0.02588 -2.32325 49 Ru 0.03819 -0.02030 0.29729 50 Ru 0.02786 0.10454 -0.37294 51 Ru -0.02309 -0.02149 -0.02281 52 Ru -0.00729 0.01065 0.03256 53 Ru 0.05063 0.03981 -0.00027 54 Ru 0.04570 0.06457 0.05295 55 Ru -0.00483 0.00142 1.74142 56 Ru -0.03715 -0.00054 -2.30341 57 Ru -0.03473 -0.02032 0.41506 58 Ru 0.02552 -0.01023 -0.34437 59 Ru -0.01956 -0.02313 0.00426 60 Ru -0.00530 -0.05616 0.01976 61 Ru 0.00171 0.00887 0.01396 62 Ru 0.00086 -0.02376 1.69568 63 Ru 0.01090 -0.02749 -2.33142 64 Ru 0.03523 0.02193 0.29028 65 Ru 0.03308 -0.08712 -0.37492 66 Ru -0.02177 0.00212 0.02203 67 Ru -0.00918 0.02605 -0.02927 68 Ru 0.08310 0.05887 0.03544 69 O -0.01733 -0.02258 -0.03489 70 O -0.14684 -0.05726 0.17965 71 O -0.00405 0.00424 0.00210 72 O -0.05464 -0.00376 0.03123 73 Ni 0.01842 0.02745 -0.01665 74 Ni -0.00511 0.00843 -0.02375 75 O 0.15288 -0.04148 -0.08049 76 H 0.00137 0.01748 0.01311 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195313 -0.001170 20.163446 ( 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 0.017622 -0.041395 23.326539 ( 0.0000, 0.0000, 0.0000) 9 O 3.188029 -0.004452 22.708760 ( 0.0000, 0.0000, 0.0000) 10 O 1.232161 1.540677 21.412358 ( 0.0000, 0.0000, 0.0000) 11 O 5.145236 1.538681 21.423740 ( 0.0000, 0.0000, 0.0000) 12 O 0.008362 0.034820 25.762378 ( 0.0000, 0.0000, 0.0000) 13 O 4.451144 1.513638 24.632770 ( 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 3.190901 3.100983 20.172419 ( 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 0.006779 3.060399 23.390999 ( 0.0000, 0.0000, 0.0000) 23 O 3.204751 3.102540 22.674166 ( 0.0000, 0.0000, 0.0000) 24 O 1.237589 4.643219 21.410165 ( 0.0000, 0.0000, 0.0000) 25 O 5.139600 4.641349 21.420332 ( 0.0000, 0.0000, 0.0000) 26 O -0.077086 3.139772 25.880213 ( 0.0000, 0.0000, 0.0000) 27 O 4.436321 4.731822 24.595180 ( 0.0000, 0.0000, 0.0000) 28 O 1.991297 4.703654 24.641419 ( 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 3.194323 6.209159 20.168111 ( 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 0.022407 6.206685 23.314539 ( 0.0000, 0.0000, 0.0000) 38 O 3.189032 6.215180 22.662772 ( 0.0000, 0.0000, 0.0000) 39 O 1.242597 7.759889 21.392028 ( 0.0000, 0.0000, 0.0000) 40 O 5.130502 7.758250 21.400389 ( 0.0000, 0.0000, 0.0000) 41 O 0.013626 6.258721 25.727627 ( 0.0000, 0.0000, 0.0000) 42 O 4.437375 7.754710 24.574782 ( 0.0000, 0.0000, 0.0000) 43 O 1.988225 7.751813 24.581451 ( 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 -0.010280 -0.021139 21.412426 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183741 1.529840 21.444798 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218662 -0.030447 24.861477 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014820 1.473241 24.628623 ( 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 -0.009117 3.096629 21.444078 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182278 4.673454 21.438935 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.229590 3.130613 24.673075 ( 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 -0.013478 6.192665 21.440355 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180099 7.765878 21.449138 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212415 6.223147 24.924500 ( 0.0000, 0.0000, 0.0000) 69 O 3.226357 6.278217 26.602067 ( 0.0000, 0.0000, 0.0000) 70 O 3.233106 3.134751 26.580519 ( 0.0000, 0.0000, 0.0000) 71 O 3.220213 -0.056210 26.553123 ( 0.0000, 0.0000, 0.0000) 72 O 1.982599 1.546321 24.666098 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.016509 7.739282 24.572081 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013997 4.741409 24.587814 ( 0.0000, 0.0000, 1.1000) 75 O 2.256572 3.147096 27.402808 ( 0.0000, 0.0000, 0.0000) 76 H 0.675339 3.166270 26.524638 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:10:18 -3.04 +inf -537.477476 3 1 +0.0000 iter: 2 14:11:19 -2.40 -2.11 -550.993807 3 1 +0.0000 iter: 3 14:12:20 -2.54 -1.51 -536.658308 4 1 +0.0000 iter: 4 14:13:21 -3.58 -2.73 -536.600580 3 1 +0.0000 iter: 5 14:14:22 -4.33 -3.04 -536.581257 3 1 +0.0000 iter: 6 14:15:23 -4.68 -3.28 -536.576928 3 1 +0.0000 iter: 7 14:16:24 -5.09 -3.42 -536.575622 3 1 +0.0000 iter: 8 14:17:25 -4.79 -3.43 -536.585768 3 1 +0.0000 iter: 9 14:18:26 -5.16 -3.07 -536.573328 3 1 +0.0000 iter: 10 14:19:27 -5.75 -3.75 -536.572893 2 1 +0.0000 iter: 11 14:20:27 -6.05 -3.87 -536.572765 2 1 +0.0000 iter: 12 14:21:28 -6.24 -3.91 -536.572729 2 1 +0.0000 iter: 13 14:22:29 -6.49 -3.93 -536.572705 2 1 -0.0000 iter: 14 14:23:30 -6.70 -3.86 -536.572663 2 1 -0.0000 iter: 15 14:24:31 -6.57 -4.02 -536.572633 2 1 -0.0000 Converged after 15 iterations. Dipole moment: (-59.028393, -40.323484, -0.360856) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000003) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000003) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000002) 74 Ni ( 0.000000, 0.000000, 0.000000) 75 O ( 0.000000, 0.000000, -0.000002) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.141531 Potential: -564.078266 External: +0.000000 XC: -398.746035 Entropy (-ST): -0.420100 Local: +25.320187 -------------------------- Free energy: -536.782683 Extrapolated: -536.572633 Dipole-layer corrected work functions: 5.705948, 6.800753 eV Spin contamination: 0.000010 electrons Fermi level: -6.25335 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36757 0.30252 -6.36757 0.30252 0 347 -6.30777 0.24936 -6.30777 0.24936 0 348 -6.28055 0.21092 -6.28055 0.21092 0 349 -6.22831 0.12579 -6.22831 0.12579 1 346 -6.33032 0.27446 -6.33032 0.27446 1 347 -6.30688 0.24824 -6.30688 0.24824 1 348 -6.24428 0.15160 -6.24428 0.15160 1 349 -6.19855 0.08350 -6.19855 0.08350 No gap Forces in eV/Ang: 0 O -0.00737 0.03960 -0.34434 1 O -0.00443 -0.00140 0.48987 2 O -0.46239 -0.02158 -0.68950 3 O 0.46351 -0.01825 -0.68702 4 O 0.00276 -0.01077 0.01328 5 O -0.02623 0.01489 0.36822 6 O 0.01136 0.01500 -0.05465 7 O -0.02065 0.00793 -0.07413 8 O -0.00479 0.02390 0.06093 9 O 0.00061 0.01094 -0.00368 10 O 0.01224 0.02450 0.00533 11 O 0.01203 0.03027 -0.00110 12 O -0.01376 -0.03112 -0.01336 13 O -0.02572 -0.02480 0.00367 14 O -0.00508 0.00025 -0.38648 15 O 0.02144 0.01194 0.44022 16 O -0.46542 0.01420 -0.69022 17 O 0.47309 0.01129 -0.68984 18 O 0.00158 0.01421 0.00402 19 O -0.03661 -0.10930 0.34107 20 O -0.02131 -0.03727 -0.04115 21 O 0.01850 -0.03259 -0.06229 22 O -0.01222 0.00454 0.00088 23 O 0.01014 -0.00443 -0.02714 24 O 0.01534 0.01733 0.00564 25 O 0.00510 0.00971 -0.00521 26 O -0.01855 -0.18717 -0.04083 27 O 0.00545 -0.01139 0.00622 28 O -0.03885 -0.02885 -0.00884 29 O -0.00869 -0.04974 -0.34116 30 O -0.00726 -0.00095 0.49891 31 O -0.45716 0.00809 -0.69501 32 O 0.45985 0.00580 -0.68655 33 O 0.00577 0.02809 -0.00847 34 O -0.02949 0.03984 0.51325 35 O 0.00476 0.00540 -0.04532 36 O -0.01154 0.01075 -0.04159 37 O 0.00118 0.06042 -0.03876 38 O -0.00418 -0.00766 0.01118 39 O 0.00977 0.01734 0.00853 40 O 0.02879 0.02325 0.00020 41 O 0.00004 -0.04811 -0.00802 42 O -0.06572 -0.04492 0.01412 43 O -0.04296 -0.01351 0.00382 44 O -0.00412 0.00315 1.36146 45 O 0.03016 -0.00017 1.35824 46 O -0.00155 -0.00131 1.35956 47 Ru -0.00034 0.01719 1.67901 48 Ru -0.03335 0.02638 -2.31910 49 Ru 0.03484 -0.01580 0.30162 50 Ru 0.02772 0.10343 -0.36012 51 Ru -0.00549 -0.00952 -0.00680 52 Ru -0.00724 0.00851 -0.00865 53 Ru 0.01615 0.01456 0.00062 54 Ru 0.01527 0.02070 0.01987 55 Ru -0.00474 0.00157 1.73934 56 Ru -0.03666 -0.00139 -2.29932 57 Ru -0.03664 -0.01998 0.42558 58 Ru 0.02674 -0.01205 -0.33349 59 Ru -0.00636 -0.00471 -0.01058 60 Ru -0.00372 -0.01587 0.00031 61 Ru 0.01709 0.00889 0.00480 62 Ru 0.00118 -0.02356 1.69336 63 Ru 0.01082 -0.02777 -2.32682 64 Ru 0.03199 0.01599 0.27440 65 Ru 0.03429 -0.08681 -0.37680 66 Ru -0.00187 -0.00017 0.01365 67 Ru -0.00782 -0.00297 0.00150 68 Ru 0.01663 0.00847 0.04068 69 O -0.03042 -0.03648 -0.01083 70 O -0.07970 -0.00200 0.06110 71 O -0.00693 -0.00348 0.00255 72 O -0.03720 -0.01331 0.00932 73 Ni 0.00425 -0.00258 -0.00879 74 Ni 0.00048 -0.00209 -0.00150 75 O 0.05080 0.03199 -0.04089 76 H 0.00004 -0.01281 0.00323 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195598 -0.001070 20.163870 ( 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 0.017076 -0.042219 23.327937 ( 0.0000, 0.0000, 0.0000) 9 O 3.187992 -0.004168 22.708793 ( 0.0000, 0.0000, 0.0000) 10 O 1.232956 1.541628 21.413377 ( 0.0000, 0.0000, 0.0000) 11 O 5.146385 1.539473 21.424245 ( 0.0000, 0.0000, 0.0000) 12 O 0.005458 0.030568 25.761828 ( 0.0000, 0.0000, 0.0000) 13 O 4.448470 1.510888 24.632114 ( 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 3.191005 3.102310 20.172578 ( 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 0.004685 3.059675 23.392452 ( 0.0000, 0.0000, 0.0000) 23 O 3.205201 3.102715 22.672452 ( 0.0000, 0.0000, 0.0000) 24 O 1.238310 4.644285 21.411348 ( 0.0000, 0.0000, 0.0000) 25 O 5.140327 4.642153 21.420410 ( 0.0000, 0.0000, 0.0000) 26 O -0.076058 3.129062 25.882562 ( 0.0000, 0.0000, 0.0000) 27 O 4.436080 4.730774 24.596400 ( 0.0000, 0.0000, 0.0000) 28 O 1.988752 4.701122 24.637129 ( 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 3.194922 6.211092 20.167162 ( 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 0.019177 6.210854 23.313552 ( 0.0000, 0.0000, 0.0000) 38 O 3.189278 6.215510 22.663725 ( 0.0000, 0.0000, 0.0000) 39 O 1.243772 7.760693 21.391650 ( 0.0000, 0.0000, 0.0000) 40 O 5.131504 7.759571 21.399135 ( 0.0000, 0.0000, 0.0000) 41 O 0.013414 6.256475 25.728336 ( 0.0000, 0.0000, 0.0000) 42 O 4.433211 7.751945 24.576093 ( 0.0000, 0.0000, 0.0000) 43 O 1.985165 7.750761 24.582497 ( 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 -0.009390 -0.020800 21.412704 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184467 1.530147 21.444857 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216232 -0.031405 24.862353 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013055 1.470749 24.628440 ( 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 -0.008570 3.097013 21.444990 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182750 4.674635 21.438887 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.228666 3.130125 24.672941 ( 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 -0.012705 6.193284 21.440537 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180760 7.766012 21.449074 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210757 6.221756 24.923696 ( 0.0000, 0.0000, 0.0000) 69 O 3.222085 6.272796 26.600680 ( 0.0000, 0.0000, 0.0000) 70 O 3.236179 3.136020 26.581662 ( 0.0000, 0.0000, 0.0000) 71 O 3.218966 -0.056589 26.554024 ( 0.0000, 0.0000, 0.0000) 72 O 1.980138 1.545421 24.667678 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.015164 7.738733 24.572581 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012718 4.741007 24.589218 ( 0.0000, 0.0000, 1.1000) 75 O 2.262794 3.144796 27.404648 ( 0.0000, 0.0000, 0.0000) 76 H 0.679179 3.158419 26.524518 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:26:47 -3.00 +inf -536.686156 3 1 -0.0000 iter: 2 14:27:49 -3.15 -2.56 -538.133591 3 1 -0.0000 iter: 3 14:28:50 -3.34 -1.97 -536.591517 3 1 -0.0000 iter: 4 14:29:52 -4.38 -3.00 -536.573734 3 1 -0.0000 iter: 5 14:30:54 -4.99 -3.47 -536.572339 2 1 -0.0000 iter: 6 14:31:55 -5.15 -3.52 -536.571906 2 1 -0.0000 iter: 7 14:32:57 -5.34 -3.58 -536.570441 3 1 -0.0000 iter: 8 14:33:58 -5.70 -3.81 -536.570345 2 1 -0.0000 iter: 9 14:34:59 -5.85 -3.85 -536.570487 2 1 -0.0000 iter: 10 14:36:00 -6.35 -3.70 -536.570337 2 1 -0.0000 iter: 11 14:37:01 -6.57 -3.92 -536.570323 2 1 -0.0000 iter: 12 14:38:02 -6.12 -3.98 -536.570386 2 1 -0.0000 iter: 13 14:39:04 -5.71 -4.05 -536.570416 2 1 -0.0000 iter: 14 14:40:05 -6.32 -4.04 -536.571056 2 1 -0.0000 Converged after 14 iterations. Dipole moment: (-58.556675, -39.918208, -0.364138) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000006) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000003) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000004) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000003) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000003) 74 Ni ( 0.000000, 0.000000, -0.000000) 75 O ( 0.000000, 0.000000, -0.000004) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.003171 Potential: -563.925598 External: +0.000000 XC: -398.752847 Entropy (-ST): -0.420142 Local: +25.314289 -------------------------- Free energy: -536.781127 Extrapolated: -536.571056 Dipole-layer corrected work functions: 5.700145, 6.804908 eV Spin contamination: 0.000014 electrons Fermi level: -6.25253 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36569 0.30193 -6.36569 0.30193 0 347 -6.31006 0.25322 -6.31006 0.25322 0 348 -6.27865 0.20923 -6.27865 0.20923 0 349 -6.22281 0.11855 -6.22281 0.11855 1 346 -6.33010 0.27504 -6.33010 0.27504 1 347 -6.30678 0.24915 -6.30678 0.24915 1 348 -6.24583 0.15552 -6.24583 0.15552 1 349 -6.19819 0.08408 -6.19819 0.08408 No gap Forces in eV/Ang: 0 O -0.00697 0.03968 -0.33775 1 O -0.00455 -0.00066 0.48954 2 O -0.45775 -0.02162 -0.68563 3 O 0.45894 -0.01810 -0.68333 4 O 0.00198 0.00330 0.00372 5 O -0.02393 0.01870 0.36557 6 O 0.01242 0.01484 -0.04763 7 O -0.02114 0.00768 -0.06646 8 O -0.00537 0.02570 0.01081 9 O 0.00041 0.00508 0.00070 10 O 0.00110 0.00684 0.00223 11 O 0.00697 0.01414 -0.00517 12 O -0.01411 0.01644 0.01484 13 O 0.01013 0.00753 0.00742 14 O -0.00596 -0.00101 -0.38058 15 O 0.02096 0.01235 0.44108 16 O -0.46051 0.01422 -0.68652 17 O 0.46809 0.01113 -0.68643 18 O 0.00025 0.00133 0.00670 19 O -0.03223 -0.10530 0.34941 20 O -0.01987 -0.03618 -0.03502 21 O 0.01732 -0.03144 -0.05483 22 O -0.00960 0.01057 -0.01167 23 O -0.00974 -0.00231 0.00258 24 O 0.00181 -0.00133 0.00353 25 O 0.00414 -0.00199 -0.00422 26 O 0.02974 -0.12110 -0.02299 27 O 0.00803 -0.00535 -0.00539 28 O -0.02274 0.00395 -0.01198 29 O -0.00698 -0.04793 -0.33497 30 O -0.00728 -0.00116 0.50114 31 O -0.45277 0.00812 -0.69105 32 O 0.45531 0.00550 -0.68287 33 O 0.00265 0.00527 0.00926 34 O -0.02804 0.04118 0.51530 35 O 0.00679 0.00703 -0.03966 36 O -0.01327 0.01209 -0.03468 37 O 0.00226 0.01742 -0.00827 38 O -0.00794 -0.00741 -0.01530 39 O 0.00306 0.01656 0.01123 40 O 0.00575 0.01186 0.00838 41 O -0.00749 -0.04348 -0.01845 42 O -0.01843 -0.03575 -0.01626 43 O -0.03200 -0.01664 -0.01670 44 O -0.00400 0.00267 1.38801 45 O 0.03029 -0.00048 1.38437 46 O -0.00138 -0.00121 1.38547 47 Ru -0.00034 0.01708 1.67911 48 Ru -0.03423 0.02703 -2.27781 49 Ru 0.03540 -0.01966 0.31769 50 Ru 0.02527 0.10735 -0.34896 51 Ru -0.00410 -0.01346 0.01119 52 Ru 0.00708 0.00365 0.00663 53 Ru -0.01238 0.00490 0.02868 54 Ru 0.01322 0.00434 0.06989 55 Ru -0.00459 0.00161 1.74058 56 Ru -0.03740 -0.00276 -2.25930 57 Ru -0.03801 -0.01683 0.44094 58 Ru 0.02505 -0.01675 -0.32455 59 Ru -0.00644 0.00756 -0.00179 60 Ru 0.00998 -0.01167 0.01341 61 Ru 0.03490 -0.01517 0.03316 62 Ru 0.00114 -0.02334 1.69369 63 Ru 0.01111 -0.02739 -2.28687 64 Ru 0.03331 0.02047 0.28177 65 Ru 0.03230 -0.09000 -0.36854 66 Ru -0.00261 0.01777 0.02195 67 Ru 0.00209 0.01719 0.01848 68 Ru -0.01090 -0.00512 0.03120 69 O -0.02237 -0.03339 -0.00467 70 O -0.00033 -0.01731 0.03500 71 O -0.00247 0.00183 -0.01573 72 O -0.00366 -0.01208 0.00036 73 Ni -0.00382 -0.00688 -0.01036 74 Ni -0.00362 -0.01538 -0.02615 75 O 0.03346 0.02668 0.01156 76 H -0.02400 -0.02089 -0.00858 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196061 -0.000498 20.164509 ( 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 0.016148 -0.043043 23.329649 ( 0.0000, 0.0000, 0.0000) 9 O 3.187947 -0.003890 22.708770 ( 0.0000, 0.0000, 0.0000) 10 O 1.234105 1.542980 21.415034 ( 0.0000, 0.0000, 0.0000) 11 O 5.148105 1.540676 21.425039 ( 0.0000, 0.0000, 0.0000) 12 O 0.000743 0.024923 25.761711 ( 0.0000, 0.0000, 0.0000) 13 O 4.444952 1.507167 24.631601 ( 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 3.191114 3.104193 20.172967 ( 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 0.001358 3.058658 23.394134 ( 0.0000, 0.0000, 0.0000) 23 O 3.205472 3.102972 22.670434 ( 0.0000, 0.0000, 0.0000) 24 O 1.239248 4.645606 21.413260 ( 0.0000, 0.0000, 0.0000) 25 O 5.141497 4.643189 21.420567 ( 0.0000, 0.0000, 0.0000) 26 O -0.072840 3.112205 25.885642 ( 0.0000, 0.0000, 0.0000) 27 O 4.435632 4.729167 24.598276 ( 0.0000, 0.0000, 0.0000) 28 O 1.984564 4.697722 24.630297 ( 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 3.195817 6.213590 20.166015 ( 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 0.014218 6.217388 23.312512 ( 0.0000, 0.0000, 0.0000) 38 O 3.189454 6.215955 22.664545 ( 0.0000, 0.0000, 0.0000) 39 O 1.245524 7.762235 21.391282 ( 0.0000, 0.0000, 0.0000) 40 O 5.132824 7.761669 21.397505 ( 0.0000, 0.0000, 0.0000) 41 O 0.012820 6.252251 25.729181 ( 0.0000, 0.0000, 0.0000) 42 O 4.427240 7.747190 24.577433 ( 0.0000, 0.0000, 0.0000) 43 O 1.980030 7.748804 24.583451 ( 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 -0.007976 -0.020033 21.413534 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185799 1.530550 21.445817 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211861 -0.033131 24.864243 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010295 1.466246 24.628524 ( 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 -0.007716 3.097800 21.446336 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.183725 4.675976 21.439632 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227297 3.128769 24.673419 ( 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 -0.011473 6.194704 21.441022 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.181936 7.766963 21.448920 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.207562 6.219584 24.922754 ( 0.0000, 0.0000, 0.0000) 69 O 3.215221 6.263894 26.598493 ( 0.0000, 0.0000, 0.0000) 70 O 3.242574 3.137313 26.583923 ( 0.0000, 0.0000, 0.0000) 71 O 3.217086 -0.057089 26.554822 ( 0.0000, 0.0000, 0.0000) 72 O 1.976716 1.543676 24.670223 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.013113 7.738084 24.573735 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.010512 4.740041 24.590516 ( 0.0000, 0.0000, 1.1000) 75 O 2.273439 3.141495 27.406663 ( 0.0000, 0.0000, 0.0000) 76 H 0.684092 3.145344 26.524001 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:42:22 -2.00 +inf -572.962762 3 1 -0.0000 iter: 2 14:43:23 -0.73 -1.36 -869.072136 37 1 +0.0000 iter: 3 14:44:25 -1.20 -0.93 -552.479746 38 1 -0.0000 iter: 4 14:45:26 -1.51 -1.53 -538.091496 35 1 -0.0000 iter: 5 14:46:27 -1.59 -2.07 -537.622014 3 1 -0.0000 iter: 6 14:47:27 -2.25 -2.09 -536.708359 3 1 -0.0000 iter: 7 14:48:28 -2.49 -2.51 -536.726643 3 1 -0.0000 iter: 8 14:49:29 -2.85 -2.49 -536.602584 3 1 -0.0000 iter: 9 14:50:30 -3.15 -2.84 -536.580323 2 1 -0.0000 iter: 10 14:51:30 -3.38 -3.04 -536.575503 2 1 -0.0000 iter: 11 14:52:33 -3.61 -3.04 -536.567928 3 1 -0.0000 iter: 12 14:53:33 -4.01 -3.22 -536.568941 2 1 -0.0000 iter: 13 14:54:34 -4.29 -3.20 -536.566819 3 1 -0.0000 iter: 14 14:55:35 -4.60 -3.30 -536.567054 3 1 -0.0000 iter: 15 14:56:36 -4.82 -3.30 -536.566171 3 1 -0.0000 iter: 16 14:57:37 -5.00 -3.37 -536.566474 3 1 -0.0000 iter: 17 14:58:37 -5.11 -3.34 -536.565121 3 1 -0.0000 iter: 18 14:59:38 -5.33 -3.49 -536.565341 3 1 -0.0000 iter: 19 15:00:38 -5.25 -3.44 -536.564604 3 1 -0.0000 iter: 20 15:01:39 -5.39 -3.55 -536.564614 3 1 -0.0000 iter: 21 15:02:46 -5.60 -3.54 -536.564130 3 1 -0.0000 iter: 22 15:03:47 -5.81 -3.66 -536.563961 3 1 -0.0000 iter: 23 15:04:47 -5.89 -3.71 -536.563712 3 1 -0.0000 iter: 24 15:05:48 -5.74 -3.77 -536.563559 3 1 -0.0000 iter: 25 15:06:49 -5.84 -3.83 -536.563598 3 1 -0.0000 iter: 26 15:07:49 -6.22 -3.75 -536.563484 2 1 -0.0000 iter: 27 15:08:50 -6.33 -3.87 -536.563450 3 1 -0.0000 iter: 28 15:09:52 -6.20 -3.86 -536.563447 2 1 -0.0000 iter: 29 15:10:53 -6.47 -3.87 -536.563478 2 1 -0.0000 iter: 30 15:11:53 -6.57 -3.85 -536.563551 2 1 -0.0000 iter: 31 15:12:54 -6.49 -3.86 -536.563446 2 1 -0.0000 iter: 32 15:13:55 -7.02 -3.90 -536.563449 2 1 -0.0000 iter: 33 15:14:56 -7.14 -3.91 -536.563458 2 1 -0.0000 iter: 34 15:15:57 -6.81 -3.92 -536.563759 3 1 -0.0000 iter: 35 15:16:57 -6.57 -3.80 -536.563486 3 1 -0.0000 iter: 36 15:17:58 -6.38 -3.88 -536.563436 3 1 -0.0000 iter: 37 15:18:59 -6.77 -4.02 -536.563432 2 1 -0.0000 Converged after 37 iterations. Dipole moment: (-57.876754, -39.414427, -0.357863) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000001) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000002) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, -0.000000) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.719235 Potential: -563.591234 External: +0.000000 XC: -398.771359 Entropy (-ST): -0.421220 Local: +25.290536 -------------------------- Free energy: -536.774042 Extrapolated: -536.563432 Dipole-layer corrected work functions: 5.704332, 6.790057 eV Spin contamination: 0.000008 electrons Fermi level: -6.24719 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36311 0.30346 -6.36311 0.30346 0 347 -6.30089 0.24844 -6.30089 0.24844 0 348 -6.27478 0.21152 -6.27478 0.21152 0 349 -6.22197 0.12550 -6.22197 0.12550 1 346 -6.32423 0.27452 -6.32423 0.27452 1 347 -6.30040 0.24783 -6.30040 0.24783 1 348 -6.23744 0.15046 -6.23744 0.15046 1 349 -6.19239 0.08349 -6.19239 0.08349 No gap Forces in eV/Ang: 0 O -0.00679 0.04121 -0.34255 1 O -0.00474 0.00004 0.47948 2 O -0.46608 -0.02234 -0.67575 3 O 0.46694 -0.01877 -0.67337 4 O -0.00321 0.00918 -0.01610 5 O -0.01811 0.02656 0.36873 6 O 0.01008 0.01589 -0.05266 7 O -0.01892 0.00826 -0.07050 8 O -0.00323 0.00352 -0.06424 9 O -0.00274 -0.00531 0.03321 10 O -0.01449 -0.02445 -0.01011 11 O -0.02388 -0.01836 -0.01391 12 O 0.02520 0.08159 0.05705 13 O 0.06210 0.07358 0.03150 14 O -0.00484 -0.00011 -0.38747 15 O 0.02071 0.01218 0.43001 16 O -0.46917 0.01478 -0.67688 17 O 0.47608 0.01187 -0.67710 18 O -0.00087 -0.03022 0.01196 19 O -0.02778 -0.10031 0.36390 20 O -0.02089 -0.03576 -0.04252 21 O 0.01798 -0.03074 -0.06084 22 O 0.01742 0.01128 -0.02186 23 O -0.00290 0.00065 0.06299 24 O -0.01754 -0.02834 -0.01140 25 O -0.01202 -0.01566 0.00013 26 O -0.00591 0.22891 -0.00575 27 O -0.03204 0.00417 -0.00622 28 O 0.08165 0.05989 0.06533 29 O -0.00699 -0.04739 -0.33947 30 O -0.00719 -0.00037 0.49255 31 O -0.46088 0.00816 -0.68208 32 O 0.46311 0.00520 -0.67396 33 O -0.00643 -0.04779 0.04207 34 O -0.02328 0.04532 0.51593 35 O 0.00643 0.01005 -0.04885 36 O -0.01293 0.01500 -0.04204 37 O 0.01834 -0.10197 0.05338 38 O -0.01155 0.00085 -0.01718 39 O -0.02681 -0.00469 0.01535 40 O -0.02280 -0.02345 0.02882 41 O -0.01479 0.02920 -0.01852 42 O 0.10274 0.06127 -0.02866 43 O 0.05800 0.00377 -0.00913 44 O -0.00449 0.00218 1.37665 45 O 0.03061 -0.00159 1.37244 46 O -0.00134 -0.00092 1.37446 47 Ru 0.00003 0.01736 1.73337 48 Ru -0.03243 0.02889 -2.30663 49 Ru 0.03432 -0.02006 0.30694 50 Ru 0.02249 0.10238 -0.36417 51 Ru -0.00110 -0.01030 0.00272 52 Ru 0.01496 0.03338 -0.02558 53 Ru -0.03109 -0.02262 -0.04995 54 Ru 0.00241 0.01429 0.06303 55 Ru -0.00453 0.00185 1.79481 56 Ru -0.03532 -0.00461 -2.28759 57 Ru -0.03716 -0.01264 0.42816 58 Ru 0.02327 -0.01832 -0.33987 59 Ru -0.00036 0.01353 0.01030 60 Ru 0.01551 -0.00040 -0.02872 61 Ru -0.00536 -0.02343 0.01782 62 Ru 0.00126 -0.02400 1.74772 63 Ru 0.01094 -0.02804 -2.31686 64 Ru 0.03353 0.02213 0.25881 65 Ru 0.02930 -0.09108 -0.38133 66 Ru -0.00008 0.02718 0.00099 67 Ru 0.02278 0.00921 0.02115 68 Ru -0.04190 -0.06862 -0.06035 69 O 0.03798 0.05070 0.10122 70 O 0.14060 -0.00305 -0.21026 71 O 0.00844 -0.00368 0.03414 72 O 0.06289 0.01105 -0.02924 73 Ni -0.03249 -0.03070 -0.00635 74 Ni -0.00894 -0.04874 -0.03475 75 O -0.19977 0.03050 0.14026 76 H -0.02702 0.00924 0.01223 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O ONi O O O H Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195736 -0.000896 20.164033 ( 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 0.016710 -0.042020 23.328436 ( 0.0000, 0.0000, 0.0000) 9 O 3.188009 -0.004140 22.708870 ( 0.0000, 0.0000, 0.0000) 10 O 1.233196 1.541956 21.413768 ( 0.0000, 0.0000, 0.0000) 11 O 5.146753 1.539858 21.424360 ( 0.0000, 0.0000, 0.0000) 12 O 0.004252 0.029569 25.762167 ( 0.0000, 0.0000, 0.0000) 13 O 4.447991 1.510223 24.632270 ( 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 3.191025 3.102701 20.172729 ( 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 0.003854 3.059625 23.392539 ( 0.0000, 0.0000, 0.0000) 23 O 3.205158 3.102705 22.672085 ( 0.0000, 0.0000, 0.0000) 24 O 1.238489 4.644538 21.411796 ( 0.0000, 0.0000, 0.0000) 25 O 5.140594 4.642371 21.420388 ( 0.0000, 0.0000, 0.0000) 26 O -0.074870 3.124313 25.882692 ( 0.0000, 0.0000, 0.0000) 27 O 4.436001 4.730379 24.596855 ( 0.0000, 0.0000, 0.0000) 28 O 1.987773 4.700442 24.635854 ( 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 3.195155 6.211542 20.167043 ( 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 0.018163 6.212666 23.313311 ( 0.0000, 0.0000, 0.0000) 38 O 3.189171 6.215519 22.663829 ( 0.0000, 0.0000, 0.0000) 39 O 1.244134 7.761307 21.391774 ( 0.0000, 0.0000, 0.0000) 40 O 5.131799 7.760195 21.398973 ( 0.0000, 0.0000, 0.0000) 41 O 0.013089 6.254871 25.728315 ( 0.0000, 0.0000, 0.0000) 42 O 4.431858 7.750482 24.576153 ( 0.0000, 0.0000, 0.0000) 43 O 1.983700 7.750110 24.582398 ( 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 -0.009140 -0.020528 21.413060 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184788 1.530207 21.445214 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.215150 -0.031931 24.862739 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012646 1.469631 24.628597 ( 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 -0.008410 3.097267 21.445159 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.183023 4.674741 21.439290 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.228568 3.129649 24.673161 ( 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 -0.012454 6.193836 21.440720 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.181065 7.766414 21.449086 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.209778 6.221126 24.923782 ( 0.0000, 0.0000, 0.0000) 69 O 3.220322 6.270544 26.600514 ( 0.0000, 0.0000, 0.0000) 70 O 3.237909 3.135859 26.582448 ( 0.0000, 0.0000, 0.0000) 71 O 3.218557 -0.056782 26.554089 ( 0.0000, 0.0000, 0.0000) 72 O 1.979556 1.544885 24.668219 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.014640 7.738535 24.572963 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012145 4.740538 24.589054 ( 0.0000, 0.0000, 1.1000) 75 O 2.265174 3.144741 27.404892 ( 0.0000, 0.0000, 0.0000) 76 H 0.679707 3.155288 26.524396 ( 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 15:21:15 -2.81 +inf -537.092021 3 1 -0.0000 iter: 2 15:22:16 -2.58 -2.24 -544.948811 3 1 +0.0000 iter: 3 15:23:17 -2.77 -1.60 -536.596532 3 1 +0.0000 iter: 4 15:24:18 -3.61 -2.96 -536.578141 3 1 +0.0000 iter: 5 15:25:19 -4.21 -3.29 -536.573985 3 1 +0.0000 iter: 6 15:26:20 -4.27 -3.37 -536.579054 3 1 +0.0000 iter: 7 15:27:21 -5.06 -3.17 -536.571222 3 1 +0.0000 iter: 8 15:28:22 -5.45 -3.53 -536.570624 2 1 +0.0000 iter: 9 15:29:23 -5.54 -3.62 -536.570204 2 1 +0.0000 iter: 10 15:30:24 -5.53 -3.66 -536.570035 2 1 +0.0000 iter: 11 15:31:25 -5.68 -3.66 -536.572749 3 1 +0.0000 iter: 12 15:32:25 -5.36 -3.30 -536.569600 3 1 +0.0000 iter: 13 15:33:26 -5.73 -3.83 -536.569507 2 1 +0.0000 iter: 14 15:34:27 -5.80 -3.92 -536.569455 2 1 -0.0000 iter: 15 15:35:28 -5.78 -4.00 -536.569432 2 1 -0.0000 iter: 16 15:36:29 -6.46 -3.92 -536.569415 2 1 -0.0000 iter: 17 15:37:29 -6.32 -4.03 -536.569294 2 1 -0.0000 Converged after 17 iterations. Dipole moment: (-58.408211, -39.851641, -0.360677) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000003) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000002) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000002) 74 Ni ( 0.000000, 0.000000, -0.000000) 75 O ( 0.000000, 0.000000, -0.000002) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.520083 Potential: -564.384680 External: +0.000000 XC: -398.792995 Entropy (-ST): -0.420594 Local: +25.298595 -------------------------- Free energy: -536.779591 Extrapolated: -536.569294 Dipole-layer corrected work functions: 5.701890, 6.796154 eV Spin contamination: 0.000010 electrons Fermi level: -6.24902 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36415 0.30303 -6.36415 0.30303 0 347 -6.30327 0.24914 -6.30327 0.24914 0 348 -6.27629 0.21101 -6.27629 0.21101 0 349 -6.22359 0.12517 -6.22359 0.12517 1 346 -6.32604 0.27451 -6.32604 0.27451 1 347 -6.30246 0.24813 -6.30247 0.24813 1 348 -6.23975 0.15126 -6.23975 0.15126 1 349 -6.19423 0.08351 -6.19423 0.08351 No gap Forces in eV/Ang: 0 O -0.00706 0.04017 -0.34409 1 O -0.00470 -0.00044 0.48676 2 O -0.46390 -0.02188 -0.67837 3 O 0.46491 -0.01852 -0.67610 4 O -0.00133 -0.00110 -0.00624 5 O -0.02518 0.01728 0.36797 6 O 0.01229 0.01537 -0.05684 7 O -0.02083 0.00846 -0.07643 8 O -0.00394 0.00622 -0.02776 9 O 0.00293 0.00274 0.01159 10 O -0.00938 -0.01079 -0.01159 11 O -0.01751 -0.00529 -0.00912 12 O 0.02561 0.06606 0.03304 13 O 0.04995 0.05362 0.02252 14 O -0.00494 0.00093 -0.38719 15 O 0.02082 0.01191 0.43758 16 O -0.46695 0.01441 -0.67925 17 O 0.47434 0.01155 -0.67915 18 O -0.00102 -0.01898 0.01047 19 O -0.03351 -0.10610 0.35334 20 O -0.01962 -0.03615 -0.04285 21 O 0.01738 -0.03201 -0.06368 22 O 0.01865 0.02169 -0.02258 23 O -0.00143 0.00321 0.03863 24 O -0.00729 -0.02341 -0.01214 25 O -0.01100 -0.01400 -0.00197 26 O 0.01160 0.09390 -0.02697 27 O -0.00514 0.01018 -0.01210 28 O 0.04437 0.03004 0.03738 29 O -0.00782 -0.04920 -0.34175 30 O -0.00737 -0.00110 0.49869 31 O -0.45878 0.00822 -0.68434 32 O 0.46134 0.00554 -0.67608 33 O -0.00396 -0.02289 0.01871 34 O -0.02792 0.04285 0.51453 35 O 0.00603 0.00696 -0.04471 36 O -0.01192 0.01232 -0.04099 37 O 0.01259 -0.05740 0.00712 38 O -0.00419 -0.00154 -0.01772 39 O -0.02074 -0.00212 0.01125 40 O -0.01224 -0.01663 0.02334 41 O -0.01609 0.01169 -0.02573 42 O 0.06355 0.01855 -0.01855 43 O 0.04873 -0.00012 -0.00395 44 O -0.00416 0.00230 1.36814 45 O 0.03066 -0.00074 1.36469 46 O -0.00151 -0.00101 1.36607 47 Ru -0.00014 0.01730 1.69908 48 Ru -0.03292 0.02776 -2.30925 49 Ru 0.03626 -0.02104 0.30390 50 Ru 0.02463 0.10317 -0.36374 51 Ru -0.00581 -0.01249 0.00298 52 Ru 0.00760 0.02765 0.00215 53 Ru -0.01430 0.00006 -0.00146 54 Ru 0.00579 0.01406 0.08096 55 Ru -0.00452 0.00174 1.76030 56 Ru -0.03616 -0.00341 -2.28980 57 Ru -0.03610 -0.01426 0.42395 58 Ru 0.02416 -0.01653 -0.33904 59 Ru -0.00810 0.00307 0.01198 60 Ru 0.01024 -0.01491 -0.00329 61 Ru -0.00035 -0.01921 0.00826 62 Ru 0.00115 -0.02388 1.71367 63 Ru 0.01092 -0.02743 -2.31870 64 Ru 0.03495 0.02289 0.27298 65 Ru 0.03075 -0.08901 -0.37643 66 Ru -0.00733 0.02732 0.01663 67 Ru 0.01194 0.01913 0.00444 68 Ru -0.00121 -0.02465 -0.01877 69 O 0.03135 0.04016 0.03576 70 O 0.01433 -0.02315 -0.08086 71 O 0.00729 0.00667 -0.00159 72 O 0.03382 0.02095 -0.01097 73 Ni -0.00969 -0.00683 -0.01647 74 Ni -0.00882 -0.02245 -0.03639 75 O -0.11730 0.01560 0.05850 76 H -0.03191 0.03016 0.00837 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195005 -0.002157 20.163010 ( 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 0.017651 -0.038658 23.326395 ( 0.0000, 0.0000, 0.0000) 9 O 3.188362 -0.004493 22.709010 ( 0.0000, 0.0000, 0.0000) 10 O 1.231080 1.539780 21.410497 ( 0.0000, 0.0000, 0.0000) 11 O 5.143417 1.538259 21.422652 ( 0.0000, 0.0000, 0.0000) 12 O 0.012681 0.041027 25.763148 ( 0.0000, 0.0000, 0.0000) 13 O 4.455701 1.517429 24.634240 ( 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 3.190794 3.099270 20.172126 ( 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 0.010017 3.062963 23.387783 ( 0.0000, 0.0000, 0.0000) 23 O 3.204407 3.101977 22.675497 ( 0.0000, 0.0000, 0.0000) 24 O 1.236880 4.641952 21.408099 ( 0.0000, 0.0000, 0.0000) 25 O 5.138298 4.640353 21.419741 ( 0.0000, 0.0000, 0.0000) 26 O -0.078831 3.150596 25.874016 ( 0.0000, 0.0000, 0.0000) 27 O 4.437871 4.733510 24.593142 ( 0.0000, 0.0000, 0.0000) 28 O 1.994877 4.706494 24.649639 ( 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 3.193590 6.206932 20.169178 ( 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 0.027914 6.202066 23.313834 ( 0.0000, 0.0000, 0.0000) 38 O 3.188446 6.214272 22.661940 ( 0.0000, 0.0000, 0.0000) 39 O 1.240670 7.759640 21.393335 ( 0.0000, 0.0000, 0.0000) 40 O 5.129494 7.757076 21.402924 ( 0.0000, 0.0000, 0.0000) 41 O 0.013468 6.259583 25.725719 ( 0.0000, 0.0000, 0.0000) 42 O 4.442288 7.757071 24.573273 ( 0.0000, 0.0000, 0.0000) 43 O 1.992498 7.753033 24.579387 ( 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 -0.012028 -0.021163 21.412304 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182030 1.529167 21.444084 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223093 -0.028966 24.859974 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.018788 1.477703 24.629182 ( 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 -0.010178 3.096068 21.441894 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181085 4.671592 21.439047 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.232019 3.131679 24.671522 ( 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 -0.014900 6.192252 21.440005 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.178713 7.765160 21.449217 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.215222 6.225355 24.927344 ( 0.0000, 0.0000, 0.0000) 69 O 3.232335 6.286563 26.604769 ( 0.0000, 0.0000, 0.0000) 70 O 3.225672 3.131055 26.580082 ( 0.0000, 0.0000, 0.0000) 71 O 3.222185 -0.055980 26.551040 ( 0.0000, 0.0000, 0.0000) 72 O 1.986379 1.548160 24.663587 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.018831 7.740011 24.571277 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.016124 4.742227 24.584918 ( 0.0000, 0.0000, 1.1000) 75 O 2.243860 3.154352 27.400614 ( 0.0000, 0.0000, 0.0000) 76 H 0.667873 3.180284 26.525393 ( 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 15:39:46 -2.06 +inf -536.642066 3 1 -0.0000 iter: 2 15:40:47 -2.85 -2.69 -537.177420 3 1 -0.0000 iter: 3 15:41:48 -3.41 -2.19 -536.596105 3 1 -0.0000 iter: 4 15:42:49 -3.85 -2.92 -536.583789 3 1 -0.0000 iter: 5 15:43:50 -4.09 -3.10 -536.578217 3 1 -0.0000 iter: 6 15:44:50 -4.55 -3.30 -536.578177 3 1 -0.0000 iter: 7 15:45:51 -4.66 -3.25 -536.581465 3 1 -0.0000 iter: 8 15:46:52 -4.74 -3.11 -536.576211 2 1 -0.0000 iter: 9 15:47:53 -4.76 -3.36 -536.575369 3 1 -0.0000 iter: 10 15:48:54 -4.78 -3.41 -536.574487 2 1 -0.0000 iter: 11 15:49:55 -5.49 -3.54 -536.574782 2 1 -0.0000 iter: 12 15:50:56 -5.16 -3.47 -536.574152 2 1 -0.0000 iter: 13 15:51:57 -4.98 -3.57 -536.573732 2 1 -0.0000 iter: 14 15:52:58 -5.11 -3.69 -536.573570 2 1 -0.0000 iter: 15 15:53:59 -5.27 -3.73 -536.575108 3 1 -0.0000 iter: 16 15:55:00 -5.70 -3.44 -536.573397 2 1 -0.0000 iter: 17 15:56:00 -5.85 -3.90 -536.573426 2 1 -0.0000 iter: 18 15:57:02 -5.64 -3.89 -536.573422 2 1 -0.0000 iter: 19 15:58:03 -5.85 -3.99 -536.573584 2 1 -0.0000 iter: 20 15:59:04 -6.09 -3.86 -536.573498 2 1 -0.0000 iter: 21 16:00:05 -5.94 -3.91 -536.573481 2 1 -0.0000 iter: 22 16:01:06 -5.94 -4.07 -536.573499 2 1 -0.0000 iter: 23 16:02:07 -5.93 -4.06 -536.573544 2 1 -0.0000 iter: 24 16:03:08 -6.42 -4.15 -536.573503 2 1 -0.0000 Converged after 24 iterations. Dipole moment: (-59.714002, -41.000915, -0.360649) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000002) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000003) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000002) 74 Ni ( 0.000000, 0.000000, -0.000001) 75 O ( 0.000000, 0.000000, -0.000002) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.858250 Potential: -563.816232 External: +0.000000 XC: -398.724754 Entropy (-ST): -0.420236 Local: +25.319351 -------------------------- Free energy: -536.783621 Extrapolated: -536.573503 Dipole-layer corrected work functions: 5.705334, 6.799511 eV Spin contamination: 0.000010 electrons Fermi level: -6.25242 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36630 0.30233 -6.36630 0.30233 0 347 -6.30703 0.24960 -6.30703 0.24960 0 348 -6.27932 0.21045 -6.27932 0.21045 0 349 -6.22830 0.12722 -6.22830 0.12722 1 346 -6.32925 0.27432 -6.32925 0.27432 1 347 -6.30579 0.24803 -6.30579 0.24803 1 348 -6.24305 0.15109 -6.24305 0.15109 1 349 -6.19767 0.08355 -6.19767 0.08355 No gap Forces in eV/Ang: 0 O -0.00782 0.03836 -0.34747 1 O -0.00474 -0.00249 0.49028 2 O -0.46110 -0.02121 -0.68845 3 O 0.46225 -0.01810 -0.68608 4 O 0.00372 -0.00612 0.02230 5 O -0.03598 0.00369 0.36857 6 O 0.01370 0.01436 -0.05710 7 O -0.02259 0.00794 -0.07871 8 O 0.00231 0.01943 0.06643 9 O 0.00717 0.01337 -0.00933 10 O 0.01230 0.02839 0.01606 11 O 0.01772 0.03368 0.00849 12 O -0.00419 -0.05640 -0.00718 13 O -0.02969 -0.02645 0.00601 14 O -0.00572 0.00009 -0.38615 15 O 0.02068 0.01156 0.44106 16 O -0.46404 0.01380 -0.68877 17 O 0.47253 0.01089 -0.68801 18 O 0.00173 0.02103 0.00580 19 O -0.04448 -0.11629 0.31719 20 O -0.02047 -0.03767 -0.03944 21 O 0.01835 -0.03411 -0.06403 22 O -0.02125 -0.01040 0.02594 23 O 0.01234 0.00177 -0.03647 24 O 0.00880 0.02217 0.00503 25 O 0.00830 0.01407 -0.00323 26 O -0.03607 -0.29260 0.00636 27 O -0.01309 -0.01519 0.01552 28 O -0.03321 -0.01239 -0.01806 29 O -0.00950 -0.05084 -0.34336 30 O -0.00769 -0.00131 0.49964 31 O -0.45596 0.00827 -0.69362 32 O 0.45917 0.00633 -0.68482 33 O 0.00788 0.03985 -0.01502 34 O -0.03627 0.04016 0.50701 35 O 0.00436 0.00167 -0.03823 36 O -0.01054 0.00733 -0.03819 37 O -0.01153 0.14421 -0.04313 38 O 0.00473 -0.00646 0.01092 39 O 0.01750 0.01912 -0.00040 40 O 0.02336 0.02781 -0.01480 41 O -0.00044 -0.03152 -0.01096 42 O -0.06383 -0.03707 -0.00057 43 O -0.06145 -0.01336 0.01629 44 O -0.00417 0.00332 1.35902 45 O 0.03095 0.00028 1.35628 46 O -0.00213 -0.00086 1.35652 47 Ru -0.00065 0.01718 1.68644 48 Ru -0.03331 0.02585 -2.31802 49 Ru 0.03875 -0.01683 0.29246 50 Ru 0.03018 0.10337 -0.37315 51 Ru -0.01042 -0.01519 0.00265 52 Ru -0.00642 -0.00263 0.02414 53 Ru 0.02703 0.04082 -0.03990 54 Ru 0.00725 0.02892 0.01884 55 Ru -0.00500 0.00142 1.74530 56 Ru -0.03783 0.00020 -2.29715 57 Ru -0.03367 -0.02142 0.41379 58 Ru 0.02783 -0.00911 -0.34535 59 Ru -0.01514 -0.00548 0.00664 60 Ru -0.00238 -0.01169 0.01421 61 Ru 0.00602 0.02480 0.07712 62 Ru 0.00069 -0.02356 1.70026 63 Ru 0.01091 -0.02819 -2.32443 64 Ru 0.03494 0.01625 0.28450 65 Ru 0.03627 -0.08641 -0.38057 66 Ru -0.01086 -0.00957 0.01382 67 Ru -0.01320 0.00957 -0.00656 68 Ru 0.04468 0.02472 0.03839 69 O -0.00324 -0.02105 -0.03557 70 O -0.16084 -0.01800 0.17547 71 O -0.00452 0.01107 0.02860 72 O -0.04499 -0.02570 0.02131 73 Ni 0.02646 0.02135 -0.02226 74 Ni 0.00553 0.00853 -0.01437 75 O 0.19966 -0.00254 -0.15851 76 H -0.01890 0.01265 -0.00729 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195396 -0.001538 20.163652 ( 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 0.017069 -0.039791 23.327736 ( 0.0000, 0.0000, 0.0000) 9 O 3.188270 -0.004261 22.709006 ( 0.0000, 0.0000, 0.0000) 10 O 1.232167 1.540979 21.412155 ( 0.0000, 0.0000, 0.0000) 11 O 5.145010 1.539249 21.423499 ( 0.0000, 0.0000, 0.0000) 12 O 0.008538 0.035439 25.763044 ( 0.0000, 0.0000, 0.0000) 13 O 4.452111 1.514001 24.633681 ( 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 3.190918 3.101007 20.172483 ( 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 0.006919 3.061475 23.389930 ( 0.0000, 0.0000, 0.0000) 23 O 3.204849 3.102283 22.673960 ( 0.0000, 0.0000, 0.0000) 24 O 1.237686 4.643259 21.409879 ( 0.0000, 0.0000, 0.0000) 25 O 5.139392 4.641370 21.419997 ( 0.0000, 0.0000, 0.0000) 26 O -0.076874 3.136386 25.877961 ( 0.0000, 0.0000, 0.0000) 27 O 4.436912 4.731911 24.595048 ( 0.0000, 0.0000, 0.0000) 28 O 1.991393 4.703660 24.643203 ( 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 3.194395 6.209218 20.168206 ( 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 0.023185 6.208069 23.313350 ( 0.0000, 0.0000, 0.0000) 38 O 3.188733 6.214770 22.662859 ( 0.0000, 0.0000, 0.0000) 39 O 1.242321 7.760738 21.392756 ( 0.0000, 0.0000, 0.0000) 40 O 5.130756 7.758822 21.401147 ( 0.0000, 0.0000, 0.0000) 41 O 0.013143 6.256721 25.726737 ( 0.0000, 0.0000, 0.0000) 42 O 4.437092 7.753567 24.574525 ( 0.0000, 0.0000, 0.0000) 43 O 1.987969 7.751439 24.580722 ( 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 -0.010681 -0.020700 21.412938 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183328 1.529756 21.444722 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219240 -0.030379 24.860764 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015843 1.473807 24.628878 ( 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 -0.009365 3.096761 21.443385 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182019 4.673008 21.439277 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.230388 3.130747 24.672512 ( 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 -0.013752 6.193162 21.440283 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.179868 7.765822 21.449109 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212487 6.223109 24.925736 ( 0.0000, 0.0000, 0.0000) 69 O 3.226447 6.278706 26.602991 ( 0.0000, 0.0000, 0.0000) 70 O 3.231699 3.132997 26.581542 ( 0.0000, 0.0000, 0.0000) 71 O 3.220434 -0.056365 26.552611 ( 0.0000, 0.0000, 0.0000) 72 O 1.983033 1.546397 24.665924 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.016839 7.739382 24.572140 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.014103 4.741284 24.586518 ( 0.0000, 0.0000, 1.1000) 75 O 2.254284 3.150422 27.402317 ( 0.0000, 0.0000, 0.0000) 76 H 0.673069 3.168171 26.524949 ( 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 16:05:24 -2.67 +inf -536.889158 3 1 -0.0000 iter: 2 16:06:25 -2.72 -2.34 -541.597838 3 1 -0.0000 iter: 3 16:07:26 -2.89 -1.70 -536.651068 3 1 -0.0000 iter: 4 16:08:27 -3.95 -2.70 -536.591490 3 1 -0.0000 iter: 5 16:09:28 -4.62 -3.07 -536.577727 3 1 -0.0000 iter: 6 16:10:28 -4.94 -3.35 -536.575798 3 1 -0.0000 iter: 7 16:11:29 -5.43 -3.43 -536.575146 3 1 -0.0000 iter: 8 16:12:29 -5.18 -3.46 -536.578886 3 1 -0.0000 iter: 9 16:13:30 -5.45 -3.21 -536.573786 3 1 +0.0000 iter: 10 16:14:30 -5.77 -3.63 -536.573297 2 1 +0.0000 iter: 11 16:15:31 -5.60 -3.70 -536.573081 2 1 +0.0000 iter: 12 16:16:32 -5.55 -3.72 -536.573004 2 1 -0.0000 iter: 13 16:17:33 -5.68 -3.85 -536.573118 2 1 -0.0000 iter: 14 16:18:34 -6.03 -3.98 -536.573223 2 1 -0.0000 iter: 15 16:19:35 -6.08 -3.92 -536.573405 2 1 -0.0000 iter: 16 16:20:36 -5.96 -3.80 -536.573207 2 1 -0.0000 iter: 17 16:21:37 -6.20 -4.13 -536.573130 2 1 -0.0000 Converged after 17 iterations. Dipole moment: (-59.059041, -40.508424, -0.359332) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000007) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000004) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000004) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000003) 74 Ni ( 0.000000, 0.000000, -0.000001) 75 O ( 0.000000, 0.000000, -0.000003) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +400.920689 Potential: -563.860096 External: +0.000000 XC: -398.745001 Entropy (-ST): -0.420036 Local: +25.321296 -------------------------- Free energy: -536.783148 Extrapolated: -536.573130 Dipole-layer corrected work functions: 5.705515, 6.795698 eV Spin contamination: 0.000013 electrons Fermi level: -6.25061 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36544 0.30286 -6.36544 0.30286 0 347 -6.30486 0.24915 -6.30486 0.24915 0 348 -6.27767 0.21070 -6.27767 0.21070 0 349 -6.22608 0.12659 -6.22608 0.12659 1 346 -6.32768 0.27456 -6.32768 0.27456 1 347 -6.30401 0.24808 -6.30402 0.24808 1 348 -6.24104 0.15078 -6.24104 0.15078 1 349 -6.19579 0.08347 -6.19579 0.08347 No gap Forces in eV/Ang: 0 O -0.00754 0.03969 -0.34635 1 O -0.00482 -0.00141 0.48828 2 O -0.46243 -0.02159 -0.68891 3 O 0.46349 -0.01839 -0.68656 4 O 0.00092 0.00521 0.00372 5 O -0.02740 0.01458 0.36877 6 O 0.01242 0.01481 -0.05578 7 O -0.02184 0.00764 -0.07552 8 O 0.00027 0.00936 0.01422 9 O 0.00107 0.00708 0.01031 10 O 0.00370 0.00964 0.00089 11 O 0.00253 0.01169 -0.00320 12 O -0.00069 0.00391 0.01042 13 O -0.00461 0.00071 0.00932 14 O -0.00568 -0.00023 -0.38852 15 O 0.02066 0.01211 0.43955 16 O -0.46540 0.01412 -0.68966 17 O 0.47325 0.01127 -0.68925 18 O -0.00026 0.00185 0.00277 19 O -0.03705 -0.10981 0.33943 20 O -0.02042 -0.03701 -0.04213 21 O 0.01742 -0.03221 -0.06339 22 O 0.00044 0.01213 0.00773 23 O 0.00326 0.00264 0.00389 24 O 0.00075 0.00662 -0.00205 25 O 0.00280 0.00625 -0.00329 26 O 0.00027 -0.01144 -0.01542 27 O -0.01750 -0.01237 0.00269 28 O -0.01347 0.00350 0.00138 29 O -0.00861 -0.04995 -0.34256 30 O -0.00749 -0.00085 0.50008 31 O -0.45716 0.00821 -0.69445 32 O 0.45998 0.00589 -0.68598 33 O 0.00078 0.00445 0.00803 34 O -0.02925 0.04241 0.51138 35 O 0.00587 0.00567 -0.04543 36 O -0.01287 0.01071 -0.04190 37 O 0.00814 -0.00126 -0.01359 38 O -0.00455 -0.00089 -0.01077 39 O 0.00136 0.00853 0.00735 40 O 0.00459 0.00644 0.00390 41 O 0.00163 -0.01599 -0.01006 42 O -0.02229 -0.00582 0.00043 43 O -0.00709 -0.00834 -0.00039 44 O -0.00428 0.00295 1.36074 45 O 0.03039 -0.00038 1.35770 46 O -0.00160 -0.00086 1.35871 47 Ru -0.00043 0.01725 1.68727 48 Ru -0.03292 0.02675 -2.32030 49 Ru 0.03633 -0.01623 0.29954 50 Ru 0.02806 0.10086 -0.36900 51 Ru 0.00078 -0.00599 0.00421 52 Ru 0.00078 0.00568 -0.00452 53 Ru 0.00086 0.00000 -0.00752 54 Ru -0.00231 -0.00152 0.00598 55 Ru -0.00475 0.00167 1.74715 56 Ru -0.03688 -0.00155 -2.29957 57 Ru -0.03531 -0.01958 0.42036 58 Ru 0.02729 -0.01105 -0.34371 59 Ru -0.00052 0.00688 0.00423 60 Ru 0.00262 0.00734 -0.00770 61 Ru 0.00030 -0.00371 0.04445 62 Ru 0.00087 -0.02375 1.70125 63 Ru 0.01091 -0.02815 -2.32809 64 Ru 0.03268 0.01451 0.26894 65 Ru 0.03488 -0.08748 -0.38329 66 Ru 0.00100 0.00174 0.00718 67 Ru 0.00135 -0.00374 0.01571 68 Ru -0.00187 0.00333 0.02186 69 O -0.01048 -0.01330 -0.00150 70 O -0.01017 0.00579 -0.01166 71 O -0.00304 -0.00018 -0.01404 72 O -0.00565 -0.01067 -0.00330 73 Ni -0.00491 0.00242 -0.01211 74 Ni 0.00189 -0.01923 -0.00507 75 O 0.03450 0.02875 -0.01931 76 H 0.00129 -0.01169 0.00304 Writing to Ni-AC-OH3-OO4-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 14.379 14.378 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 665.604 665.604 1.0% | Hamiltonian: 27.317 0.019 0.0% | Atomic: 0.022 0.021 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.025 0.025 0.0% | Communicate: 13.182 13.182 0.0% | Hartree integrate/restrict: 0.292 0.292 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 6.791 2.473 0.0% | Communicate bwd 0: 0.812 0.812 0.0% | Communicate bwd 1: 0.884 0.884 0.0% | Communicate fwd 0: 0.733 0.733 0.0% | Communicate fwd 1: 0.928 0.928 0.0% | fft: 0.416 0.416 0.0% | fft2: 0.545 0.545 0.0% | XC 3D grid: 6.959 6.959 0.0% | vbar: 0.028 0.028 0.0% | LCAO initialization: 13.509 1.169 0.0% | LCAO eigensolver: 2.853 0.004 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.701 1.701 0.0% | Orbital Layouts: 1.135 1.135 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.011 0.011 0.0% | LCAO to grid: 8.155 8.155 0.0% | Set positions (LCAO WFS): 1.333 0.965 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: 0.139 0.139 0.0% | mktci: 0.222 0.222 0.0% | Redistribute: 0.058 0.058 0.0% | SCF-cycle: 60872.871 385.484 0.6% | Davidson: 59471.900 10263.075 16.1% |-----| Apply hamiltonian: 1409.994 1409.994 2.2% || Subspace diag: 8563.603 0.607 0.0% | calc_h_matrix: 3494.596 2312.619 3.6% || Apply hamiltonian: 1181.977 1181.977 1.9% || diagonalize: 506.679 506.679 0.8% | rotate_psi: 4561.720 4561.720 7.2% |--| calc. matrices: 24276.895 16865.692 26.4% |----------| Apply hamiltonian: 7411.203 7411.203 11.6% |----| diagonalize: 5805.846 5805.846 9.1% |---| rotate_psi: 9152.487 9152.487 14.3% |-----| Density: 135.308 0.030 0.0% | Atomic density matrices: 21.072 21.072 0.0% | Mix: 8.152 8.152 0.0% | Multipole moments: 1.246 1.246 0.0% | Pseudo density: 104.809 104.782 0.2% | Symmetrize density: 0.027 0.027 0.0% | Hamiltonian: 616.075 0.424 0.0% | Atomic: 0.519 0.510 0.0% | XC Correction: 0.008 0.008 0.0% | Calculate atomic Hamiltonians: 0.553 0.553 0.0% | Communicate: 295.186 295.186 0.5% | Hartree integrate/restrict: 6.740 6.740 0.0% | Poisson: 155.119 56.634 0.1% | Communicate bwd 0: 18.616 18.616 0.0% | Communicate bwd 1: 20.241 20.241 0.0% | Communicate fwd 0: 16.707 16.707 0.0% | Communicate fwd 1: 21.071 21.071 0.0% | fft: 9.578 9.578 0.0% | fft2: 12.272 12.272 0.0% | XC 3D grid: 156.895 156.895 0.2% | vbar: 0.640 0.640 0.0% | Orthonormalize: 264.105 0.054 0.0% | calc_s_matrix: 47.255 47.255 0.1% | inverse-cholesky: 118.092 118.092 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 98.697 98.697 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 2202.553 2202.553 3.5% || ------------------------------------------------------------------- Total: 63796.292 100.0% Memory usage: 476.41 MiB Date: Sat Sep 10 16:21:54 2022