___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node426.cluster Date: Mon Oct 31 09:39:30 2022 Arch: x86_64 Pid: 8233 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: 40 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: -2898519.016369 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: 97.24 MiB Calculator: 441.01 MiB Density: 13.34 MiB Arrays: 4.20 MiB Localized functions: 7.97 MiB Mixer: 1.17 MiB Hamiltonian: 3.65 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 424.02 MiB Arrays psit_nG: 295.31 MiB Eigensolver: 126.54 MiB Projections: 1.06 MiB Projectors: 1.11 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 76 Number of atomic orbitals: 515 Number of bands in calculation: 420 Bands to converge: occupied states only Number of valence electrons: 691 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 420 bands from LCAO basis set H ORu O O ONi O Ni O O O O Ru ORu O O OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O ORu O ORu Ru O O Ru 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 3.197176 -0.001474 20.165681 ( 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 0.027739 -0.029396 23.360775 ( 0.0000, 0.0000, 0.0000) 9 O 3.186748 -0.019350 22.729994 ( 0.0000, 0.0000, 0.0000) 10 O 1.246660 1.544585 21.415746 ( 0.0000, 0.0000, 0.0000) 11 O 5.147004 1.544818 21.421924 ( 0.0000, 0.0000, 0.0000) 12 O 0.005033 -0.037098 25.762442 ( 0.0000, 0.0000, 0.0000) 13 O 4.447450 1.534200 24.620595 ( 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 3.199310 3.101899 20.163743 ( 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 0.021880 3.040894 23.380407 ( 0.0000, 0.0000, 0.0000) 23 O 3.194561 3.095158 22.757607 ( 0.0000, 0.0000, 0.0000) 24 O 1.247037 4.644889 21.418910 ( 0.0000, 0.0000, 0.0000) 25 O 5.151077 4.646187 21.423786 ( 0.0000, 0.0000, 0.0000) 26 O -0.174468 3.147799 25.883652 ( 0.0000, 0.0000, 0.0000) 27 O 4.417880 4.728357 24.628075 ( 0.0000, 0.0000, 0.0000) 28 O 2.005948 4.712285 24.721804 ( 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 3.198609 6.210282 20.168409 ( 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 0.033041 6.217101 23.346971 ( 0.0000, 0.0000, 0.0000) 38 O 3.193345 6.214029 22.553477 ( 0.0000, 0.0000, 0.0000) 39 O 1.235431 7.772106 21.402527 ( 0.0000, 0.0000, 0.0000) 40 O 5.158935 7.770773 21.410729 ( 0.0000, 0.0000, 0.0000) 41 O -0.006257 6.279508 25.876896 ( 0.0000, 0.0000, 0.0000) 42 O 4.424588 7.755661 24.671722 ( 0.0000, 0.0000, 0.0000) 43 O 2.004364 7.746895 24.715347 ( 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 -0.001895 0.000879 21.405731 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197351 1.550089 21.474041 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220982 -0.016676 24.900837 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.024830 1.503941 24.610229 ( 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 0.001497 3.105245 21.446819 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199601 4.624537 21.443169 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224273 3.220231 24.876763 ( 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 0.001103 6.201943 21.434076 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193888 7.794036 21.444009 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.020610 7.691397 24.730853 ( 0.0000, 0.0000, 0.0000) 69 O 3.335228 3.032003 26.553384 ( 0.0000, 0.0000, 0.0000) 70 O 3.238255 0.037201 26.591801 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208296 6.231288 24.508638 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.019741 4.689074 24.622292 ( 0.0000, 0.0000, 1.1000) 73 O 1.975886 1.573930 24.703158 ( 0.0000, 0.0000, 0.0000) 74 O 0.458355 3.141989 27.165094 ( 0.0000, 0.0000, 0.0000) 75 H -0.272709 3.480338 27.724883 ( 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 09:40:47 +0.75 +inf -663.101006 3 1 +0.1345 iter: 2 09:41:46 -0.27 -1.00 -668.305460 5 1 +0.0372 iter: 3 09:42:44 -0.66 -0.99 -663.571096 5 1 +0.0895 iter: 4 09:43:43 -0.67 -1.00 -593.667004 35 1 +0.2145 iter: 5 09:44:41 -0.50 -1.13 -630.856711 37 1 +0.0041 iter: 6 09:45:40 -1.07 -1.09 -566.929031 36 1 +0.0368 iter: 7 09:46:39 -1.02 -1.20 -552.666973 34 1 +0.0392 iter: 8 09:47:37 -1.15 -1.30 -544.987066 37 1 +0.0286 iter: 9 09:48:36 -1.44 -1.35 -537.960365 4 1 +0.0275 iter: 10 09:49:34 -1.72 -1.42 -534.502440 4 1 +0.0207 iter: 11 09:50:33 -1.94 -1.48 -533.358529 4 1 +0.0246 iter: 12 09:51:31 -2.16 -1.51 -534.395978 4 1 +0.0086 iter: 13 09:52:30 -2.20 -1.51 -532.565104 4 1 +0.0255 iter: 14 09:53:28 -2.33 -1.56 -532.048196 4 1 +0.0207 iter: 15 09:54:26 -2.56 -1.59 -531.875044 3 1 +0.0254 iter: 16 09:55:25 -2.33 -1.61 -531.906182 3 1 +0.0266 iter: 17 09:56:23 -2.16 -1.70 -532.111441 3 1 +0.0304 iter: 18 09:57:22 -2.08 -1.77 -535.225129 5 1 +0.0060 iter: 19 09:58:20 -1.99 -1.82 -536.031078 3 1 +0.0278 iter: 20 09:59:19 -2.19 -1.67 -532.603909 4 1 +0.0109 iter: 21 10:00:17 -2.75 -2.04 -531.826658 3 1 +0.0189 iter: 22 10:01:16 -3.08 -2.26 -531.764014 2 1 +0.0214 iter: 23 10:02:14 -3.13 -2.29 -531.986340 3 1 +0.0218 iter: 24 10:03:13 -3.26 -2.22 -531.678750 3 1 +0.0306 iter: 25 10:04:11 -3.58 -2.45 -531.693711 3 1 +0.0324 iter: 26 10:05:10 -3.57 -2.46 -531.661211 3 1 +0.0443 iter: 27 10:06:08 -3.93 -2.54 -531.642473 2 1 +0.0323 iter: 28 10:07:07 -3.94 -2.61 -531.634052 3 1 +0.0076 iter: 29 10:08:05 -3.96 -2.65 -531.635762 3 1 +0.0080 iter: 30 10:09:04 -4.65 -2.67 -531.623900 2 1 +0.0078 iter: 31 10:10:02 -4.24 -2.70 -531.619229 3 1 +0.0101 iter: 32 10:11:01 -3.75 -2.74 -531.605249 3 1 +0.0138 iter: 33 10:11:59 -3.92 -2.81 -531.602876 3 1 +0.0185 iter: 34 10:12:58 -4.17 -2.82 -531.622847 3 1 +0.0213 iter: 35 10:13:56 -4.47 -2.66 -531.593167 3 1 +0.0203 iter: 36 10:14:54 -4.44 -2.88 -531.592085 3 1 +0.0239 iter: 37 10:15:53 -4.34 -2.88 -531.591932 3 1 +0.0199 iter: 38 10:16:51 -4.42 -2.90 -531.606075 3 1 +0.0252 iter: 39 10:17:50 -4.43 -2.80 -531.601892 3 1 +0.0146 iter: 40 10:18:48 -4.66 -2.86 -531.594834 3 1 +0.0140 iter: 41 10:19:47 -4.68 -2.97 -531.595818 2 1 +0.0181 iter: 42 10:20:45 -5.21 -2.98 -531.595593 2 1 +0.0220 iter: 43 10:21:43 -5.14 -2.99 -531.611909 3 1 +0.0125 iter: 44 10:22:42 -4.74 -2.86 -531.595161 2 1 +0.0111 iter: 45 10:23:40 -4.79 -3.01 -531.593551 2 1 +0.0149 iter: 46 10:24:38 -4.80 -3.07 -531.592473 3 1 +0.0156 iter: 47 10:25:37 -4.71 -3.11 -531.596899 3 1 +0.0164 iter: 48 10:26:35 -5.36 -3.07 -531.591819 2 1 +0.0202 iter: 49 10:27:34 -5.20 -3.19 -531.592107 3 1 +0.0149 iter: 50 10:28:32 -4.80 -3.21 -531.591462 3 1 +0.0194 iter: 51 10:29:31 -4.94 -3.28 -531.591763 2 1 +0.0143 iter: 52 10:30:29 -5.12 -3.28 -531.599461 2 1 +0.0197 iter: 53 10:31:27 -4.84 -2.97 -531.589714 2 1 +0.0095 iter: 54 10:32:26 -5.51 -3.48 -531.589547 2 1 +0.0118 iter: 55 10:33:24 -5.46 -3.50 -531.589524 2 1 +0.0047 iter: 56 10:34:23 -5.32 -3.56 -531.589414 2 1 +0.0022 iter: 57 10:35:21 -5.32 -3.35 -531.588711 2 1 +0.0105 iter: 58 10:36:20 -5.94 -3.82 -531.588666 2 1 +0.0138 iter: 59 10:37:18 -5.97 -3.86 -531.588383 2 1 +0.0173 iter: 60 10:38:17 -5.86 -3.95 -531.589927 2 1 +0.0172 iter: 61 10:39:15 -6.01 -3.64 -531.588334 2 1 +0.0196 iter: 62 10:40:13 -6.10 -4.08 -531.588306 2 1 +0.0146 Converged after 62 iterations. Dipole moment: (-58.120645, -43.250276, -0.036134) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.011989) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000009) 1 O ( 0.000000, 0.000000, 0.000024) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000002) 4 O ( 0.000000, 0.000000, -0.000018) 5 O ( 0.000000, 0.000000, 0.000011) 6 O ( 0.000000, 0.000000, 0.000005) 7 O ( 0.000000, 0.000000, 0.000006) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000050) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000010) 12 O ( 0.000000, 0.000000, 0.000500) 13 O ( 0.000000, 0.000000, 0.000060) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000008) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000011) 19 O ( 0.000000, 0.000000, 0.000007) 20 O ( 0.000000, 0.000000, 0.000011) 21 O ( 0.000000, 0.000000, 0.000006) 22 O ( 0.000000, 0.000000, 0.000309) 23 O ( 0.000000, 0.000000, -0.000004) 24 O ( 0.000000, 0.000000, 0.000018) 25 O ( 0.000000, 0.000000, 0.000015) 26 O ( 0.000000, 0.000000, 0.000037) 27 O ( 0.000000, 0.000000, 0.000106) 28 O ( 0.000000, 0.000000, 0.000143) 29 O ( 0.000000, 0.000000, 0.000003) 30 O ( 0.000000, 0.000000, 0.000015) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000004) 33 O ( 0.000000, 0.000000, -0.000013) 34 O ( 0.000000, 0.000000, -0.000021) 35 O ( 0.000000, 0.000000, 0.000002) 36 O ( 0.000000, 0.000000, 0.000004) 37 O ( 0.000000, 0.000000, 0.000167) 38 O ( 0.000000, 0.000000, 0.000084) 39 O ( 0.000000, 0.000000, 0.000018) 40 O ( 0.000000, 0.000000, 0.000011) 41 O ( 0.000000, 0.000000, 0.000322) 42 O ( 0.000000, 0.000000, 0.000085) 43 O ( 0.000000, 0.000000, 0.000110) 44 O ( 0.000000, 0.000000, 0.000065) 45 O ( 0.000000, 0.000000, 0.000064) 46 O ( 0.000000, 0.000000, 0.000029) 47 Ru ( 0.000000, 0.000000, 0.000008) 48 Ru ( 0.000000, 0.000000, 0.000375) 49 Ru ( 0.000000, 0.000000, 0.000147) 50 Ru ( 0.000000, 0.000000, -0.000121) 51 Ru ( 0.000000, 0.000000, -0.000079) 52 Ru ( 0.000000, 0.000000, -0.000024) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, 0.001443) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000128) 57 Ru ( 0.000000, 0.000000, 0.000095) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000226) 60 Ru ( 0.000000, 0.000000, -0.000480) 61 Ru ( 0.000000, 0.000000, 0.000159) 62 Ru ( 0.000000, 0.000000, -0.000084) 63 Ru ( 0.000000, 0.000000, 0.000094) 64 Ru ( 0.000000, 0.000000, 0.000138) 65 Ru ( 0.000000, 0.000000, -0.000040) 66 Ru ( 0.000000, 0.000000, -0.000207) 67 Ru ( 0.000000, 0.000000, -0.000520) 68 Ru ( 0.000000, 0.000000, 0.001630) 69 O ( 0.000000, 0.000000, -0.000031) 70 O ( 0.000000, 0.000000, 0.000017) 71 Ni ( 0.000000, 0.000000, 0.001176) 72 Ni ( 0.000000, 0.000000, 0.004822) 73 O ( 0.000000, 0.000000, 0.000058) 74 O ( 0.000000, 0.000000, -0.000050) 75 H ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +395.195719 Potential: -556.355112 External: +0.000000 XC: -394.961918 Entropy (-ST): -0.468024 Local: +24.767018 -------------------------- Free energy: -531.822318 Extrapolated: -531.588306 Dipole-layer corrected work functions: 5.705202, 5.814829 eV Spin contamination: 0.002526 electrons Fermi level: -5.76002 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82757 0.26477 -5.82721 0.26437 0 344 -5.78409 0.20603 -5.78302 0.20434 0 345 -5.73297 0.12266 -5.73209 0.12130 0 346 -5.70954 0.08903 -5.70920 0.08859 1 343 -5.83541 0.27292 -5.83510 0.27261 1 344 -5.81639 0.25179 -5.81512 0.25022 1 345 -5.76004 0.16671 -5.75993 0.16652 1 346 -5.74367 0.13967 -5.74341 0.13924 No gap Forces in eV/Ang: 0 O -0.00268 0.00346 -0.28622 1 O -0.00204 0.02559 0.53405 2 O -0.45570 0.00001 -0.71879 3 O 0.45371 -0.00240 -0.71656 4 O -0.00316 -0.03300 0.05330 5 O 0.00866 0.00434 0.15222 6 O 0.02539 -0.01167 -0.04945 7 O -0.02705 -0.00789 -0.05495 8 O -0.00929 -0.26971 0.18667 9 O -0.01204 -0.03046 0.03601 10 O -0.00997 0.01125 -0.02045 11 O 0.01240 0.00340 -0.01157 12 O 0.02111 0.08822 -0.32209 13 O -0.01301 -0.01520 0.01635 14 O -0.00506 -0.01202 -0.33312 15 O -0.00163 -0.03186 0.51943 16 O -0.44239 -0.00652 -0.72195 17 O 0.44269 -0.00347 -0.72235 18 O 0.00104 0.06909 0.02928 19 O -0.01325 -0.19982 0.47178 20 O -0.01719 -0.00157 -0.04783 21 O 0.02077 -0.00862 -0.04808 22 O -0.00159 -0.05787 -0.06446 23 O -0.00618 0.01763 0.01078 24 O -0.01093 -0.01980 0.01555 25 O 0.00800 -0.02200 0.01380 26 O -0.13789 0.12446 -0.08818 27 O -0.06215 0.17152 0.00415 28 O 0.08263 0.13517 0.02899 29 O -0.00246 -0.01200 -0.34084 30 O -0.00336 -0.00382 0.60625 31 O -0.44888 0.00623 -0.70518 32 O 0.44988 0.00428 -0.70510 33 O 0.00184 0.00712 0.00806 34 O -0.01744 0.08651 0.50670 35 O -0.02755 -0.00221 -0.01982 36 O 0.02634 -0.00131 -0.02382 37 O 0.00450 0.07533 -0.01991 38 O 0.00496 -0.01493 -0.10285 39 O -0.00867 0.04078 0.01236 40 O 0.01165 0.02437 0.00671 41 O 0.00379 -0.00358 -0.08620 42 O 0.07312 -0.08899 -0.01938 43 O -0.07789 -0.10314 -0.02500 44 O -0.00031 0.02949 1.40410 45 O -0.00312 -0.01530 1.41645 46 O 0.00122 -0.00448 1.33213 47 Ru -0.00043 -0.00296 1.65776 48 Ru 0.00113 -0.01291 -2.42682 49 Ru 0.00403 0.01995 0.21195 50 Ru 0.00786 0.12548 -0.33948 51 Ru 0.01225 0.00879 -0.00163 52 Ru -0.00273 0.01426 -0.00053 53 Ru 0.00491 0.09431 -0.12654 54 Ru 0.06171 0.10911 0.22854 55 Ru 0.00043 -0.00030 1.69497 56 Ru 0.00220 0.11895 -2.38966 57 Ru -0.00198 -0.00180 0.20934 58 Ru 0.01964 0.00888 -0.37776 59 Ru 0.00510 0.02921 -0.00581 60 Ru 0.00149 -0.01874 0.05286 61 Ru -0.05272 -0.01977 -0.08901 62 Ru 0.00030 0.00555 1.68224 63 Ru 0.00037 -0.10492 -2.39208 64 Ru 0.00519 -0.04203 0.25472 65 Ru 0.00790 -0.09507 -0.37440 66 Ru -0.00694 -0.04854 0.01659 67 Ru -0.00961 0.00891 0.07381 68 Ru 0.01461 -0.30330 0.10214 69 O 0.00000 0.02342 0.06228 70 O -0.00170 0.00834 0.07505 71 Ni 0.00960 -0.08958 0.05784 72 Ni -0.00089 0.06836 0.04711 73 O 0.01231 0.01620 0.02719 74 O 0.08566 -0.03335 0.11843 75 H -0.04196 0.03374 0.02317 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu O O ORu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O ORu O ORu Ru O O Ru 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 3.197131 -0.001945 20.166442 ( 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 0.027606 -0.033249 23.363441 ( 0.0000, 0.0000, 0.0000) 9 O 3.186576 -0.019785 22.730508 ( 0.0000, 0.0000, 0.0000) 10 O 1.246518 1.544746 21.415454 ( 0.0000, 0.0000, 0.0000) 11 O 5.147181 1.544867 21.421759 ( 0.0000, 0.0000, 0.0000) 12 O 0.005334 -0.035838 25.757841 ( 0.0000, 0.0000, 0.0000) 13 O 4.447264 1.533983 24.620828 ( 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 3.199325 3.102886 20.164162 ( 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 0.021857 3.040067 23.379486 ( 0.0000, 0.0000, 0.0000) 23 O 3.194473 3.095409 22.757761 ( 0.0000, 0.0000, 0.0000) 24 O 1.246881 4.644607 21.419132 ( 0.0000, 0.0000, 0.0000) 25 O 5.151191 4.645872 21.423983 ( 0.0000, 0.0000, 0.0000) 26 O -0.176438 3.149577 25.882393 ( 0.0000, 0.0000, 0.0000) 27 O 4.416992 4.730807 24.628134 ( 0.0000, 0.0000, 0.0000) 28 O 2.007128 4.714216 24.722218 ( 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 3.198635 6.210383 20.168524 ( 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 0.033105 6.218177 23.346687 ( 0.0000, 0.0000, 0.0000) 38 O 3.193416 6.213816 22.552008 ( 0.0000, 0.0000, 0.0000) 39 O 1.235307 7.772689 21.402704 ( 0.0000, 0.0000, 0.0000) 40 O 5.159101 7.771121 21.410825 ( 0.0000, 0.0000, 0.0000) 41 O -0.006203 6.279456 25.875664 ( 0.0000, 0.0000, 0.0000) 42 O 4.425633 7.754389 24.671445 ( 0.0000, 0.0000, 0.0000) 43 O 2.003251 7.745421 24.714990 ( 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 -0.001720 0.001005 21.405708 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197312 1.550293 21.474034 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.221053 -0.015328 24.899030 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.025712 1.505500 24.613494 ( 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 0.001570 3.105662 21.446736 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199622 4.624270 21.443924 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223520 3.219948 24.875491 ( 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 0.001003 6.201250 21.434313 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193751 7.794164 21.445063 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.020819 7.687065 24.732312 ( 0.0000, 0.0000, 0.0000) 69 O 3.335228 3.032337 26.554273 ( 0.0000, 0.0000, 0.0000) 70 O 3.238231 0.037320 26.592873 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208433 6.230008 24.509464 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.019728 4.690051 24.622965 ( 0.0000, 0.0000, 1.1000) 73 O 1.976062 1.574162 24.703546 ( 0.0000, 0.0000, 0.0000) 74 O 0.459579 3.141513 27.166786 ( 0.0000, 0.0000, 0.0000) 75 H -0.273308 3.480820 27.725214 ( 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 10:42:53 -3.17 +inf -532.306661 2 1 +0.0095 iter: 2 10:43:52 -2.53 -2.22 -542.809944 3 1 +0.0080 iter: 3 10:44:50 -2.70 -1.56 -531.607848 3 1 +0.0136 iter: 4 10:45:48 -3.54 -3.12 -531.605662 3 1 +0.0154 iter: 5 10:46:47 -4.15 -3.25 -531.601354 2 1 +0.0159 iter: 6 10:47:45 -4.69 -3.43 -531.597643 2 1 +0.0168 iter: 7 10:48:44 -4.91 -3.47 -531.600182 2 1 +0.0174 iter: 8 10:49:42 -5.45 -3.47 -531.597016 2 1 +0.0209 iter: 9 10:50:41 -5.48 -3.74 -531.596811 2 1 +0.0077 iter: 10 10:51:39 -5.81 -3.80 -531.596473 2 1 +0.0039 iter: 11 10:52:38 -6.18 -3.87 -531.596741 2 1 +0.0019 iter: 12 10:53:36 -6.46 -3.88 -531.596380 2 1 +0.0020 iter: 13 10:54:34 -6.57 -3.92 -531.596630 2 1 +0.0016 iter: 14 10:55:33 -6.47 -4.00 -531.596531 2 1 +0.0005 iter: 15 10:56:31 -6.22 -4.06 -531.596687 2 1 +0.0026 Converged after 15 iterations. Dipole moment: (-58.104794, -43.045778, -0.039542) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002754) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000006) 1 O ( 0.000000, 0.000000, -0.000005) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000003) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000012) 9 O ( 0.000000, 0.000000, 0.000004) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000006) 12 O ( 0.000000, 0.000000, 0.000183) 13 O ( 0.000000, 0.000000, 0.000023) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000010) 16 O ( 0.000000, 0.000000, -0.000003) 17 O ( 0.000000, 0.000000, -0.000003) 18 O ( 0.000000, 0.000000, 0.000004) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000004) 21 O ( 0.000000, 0.000000, 0.000002) 22 O ( 0.000000, 0.000000, 0.000133) 23 O ( 0.000000, 0.000000, 0.000012) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, 0.000012) 27 O ( 0.000000, 0.000000, 0.000034) 28 O ( 0.000000, 0.000000, 0.000042) 29 O ( 0.000000, 0.000000, -0.000003) 30 O ( 0.000000, 0.000000, -0.000007) 31 O ( 0.000000, 0.000000, -0.000003) 32 O ( 0.000000, 0.000000, -0.000004) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000008) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000064) 38 O ( 0.000000, 0.000000, -0.000013) 39 O ( 0.000000, 0.000000, 0.000010) 40 O ( 0.000000, 0.000000, 0.000005) 41 O ( 0.000000, 0.000000, -0.000037) 42 O ( 0.000000, 0.000000, 0.000007) 43 O ( 0.000000, 0.000000, 0.000018) 44 O ( 0.000000, 0.000000, -0.000036) 45 O ( 0.000000, 0.000000, -0.000028) 46 O ( 0.000000, 0.000000, -0.000023) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000146) 49 Ru ( 0.000000, 0.000000, 0.000043) 50 Ru ( 0.000000, 0.000000, -0.000081) 51 Ru ( 0.000000, 0.000000, 0.000030) 52 Ru ( 0.000000, 0.000000, 0.000156) 53 Ru ( 0.000000, 0.000000, -0.000051) 54 Ru ( 0.000000, 0.000000, 0.000668) 55 Ru ( 0.000000, 0.000000, 0.000015) 56 Ru ( 0.000000, 0.000000, -0.000070) 57 Ru ( 0.000000, 0.000000, 0.000031) 58 Ru ( 0.000000, 0.000000, 0.000023) 59 Ru ( 0.000000, 0.000000, -0.000049) 60 Ru ( 0.000000, 0.000000, -0.000033) 61 Ru ( 0.000000, 0.000000, 0.000039) 62 Ru ( 0.000000, 0.000000, -0.000082) 63 Ru ( 0.000000, 0.000000, -0.000103) 64 Ru ( 0.000000, 0.000000, 0.000052) 65 Ru ( 0.000000, 0.000000, -0.000031) 66 Ru ( 0.000000, 0.000000, -0.000204) 67 Ru ( 0.000000, 0.000000, -0.000033) 68 Ru ( 0.000000, 0.000000, 0.000161) 69 O ( 0.000000, 0.000000, -0.000006) 70 O ( 0.000000, 0.000000, -0.000014) 71 Ni ( 0.000000, 0.000000, -0.000490) 72 Ni ( 0.000000, 0.000000, 0.002462) 73 O ( 0.000000, 0.000000, 0.000024) 74 O ( 0.000000, 0.000000, -0.000027) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.654947 Potential: -558.649835 External: +0.000000 XC: -395.056091 Entropy (-ST): -0.466231 Local: +24.687408 -------------------------- Free energy: -531.829802 Extrapolated: -531.596687 Dipole-layer corrected work functions: 5.698803, 5.818770 eV Spin contamination: 0.002106 electrons Fermi level: -5.75879 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82746 0.26598 -5.82741 0.26593 0 344 -5.78194 0.20458 -5.78164 0.20410 0 345 -5.73113 0.12171 -5.73086 0.12130 0 346 -5.70810 0.08874 -5.70807 0.08871 1 343 -5.83486 0.27358 -5.83495 0.27367 1 344 -5.81302 0.24912 -5.81262 0.24862 1 345 -5.75956 0.16796 -5.75955 0.16794 1 346 -5.74329 0.14104 -5.74334 0.14112 No gap Forces in eV/Ang: 0 O -0.00270 0.00293 -0.30188 1 O -0.00209 0.02494 0.54681 2 O -0.45549 -0.00011 -0.68837 3 O 0.45370 -0.00241 -0.68622 4 O -0.00351 -0.02988 0.05552 5 O 0.00810 0.00647 0.16260 6 O 0.03328 -0.01169 -0.04292 7 O -0.03478 -0.00804 -0.04872 8 O -0.01790 -0.27173 0.14803 9 O -0.01383 -0.03491 0.06581 10 O -0.00739 0.00696 -0.00811 11 O 0.01032 -0.00094 0.00053 12 O 0.01407 0.08964 -0.30323 13 O -0.02107 -0.01311 0.00701 14 O -0.00528 -0.01175 -0.34940 15 O -0.00159 -0.03127 0.53131 16 O -0.44229 -0.00665 -0.69130 17 O 0.44263 -0.00366 -0.69161 18 O 0.00119 0.06792 0.02842 19 O -0.01300 -0.19901 0.47996 20 O -0.00850 -0.00121 -0.04395 21 O 0.01202 -0.00837 -0.04403 22 O -0.00618 -0.05894 -0.05393 23 O -0.00352 0.02069 0.03310 24 O -0.00294 -0.01964 0.01543 25 O 0.00114 -0.02074 0.01393 26 O -0.03931 0.11152 -0.02216 27 O -0.04958 0.18797 -0.01009 28 O 0.07356 0.15489 0.01004 29 O -0.00225 -0.01245 -0.35744 30 O -0.00344 -0.00357 0.61509 31 O -0.44854 0.00626 -0.67488 32 O 0.44942 0.00435 -0.67475 33 O 0.00148 0.00757 0.00072 34 O -0.01709 0.08077 0.52331 35 O -0.01915 -0.00174 -0.01561 36 O 0.01773 -0.00111 -0.01981 37 O 0.00508 0.08876 -0.01306 38 O 0.00468 -0.01574 -0.08317 39 O 0.00057 0.04703 0.01109 40 O 0.00413 0.02884 0.00478 41 O 0.00151 -0.04498 -0.03236 42 O 0.06935 -0.11994 -0.03050 43 O -0.08413 -0.13226 -0.04129 44 O -0.00038 0.02870 1.41541 45 O -0.00321 -0.01512 1.42809 46 O 0.00105 -0.00456 1.34477 47 Ru -0.00047 -0.00271 1.67188 48 Ru 0.00116 -0.01243 -2.38996 49 Ru 0.00412 0.01859 0.22200 50 Ru 0.00750 0.12453 -0.33089 51 Ru 0.00642 -0.00263 0.03317 52 Ru 0.00106 0.00930 -0.00155 53 Ru 0.00979 0.04580 -0.02445 54 Ru 0.02720 0.05247 0.11449 55 Ru 0.00050 0.00013 1.70869 56 Ru 0.00209 0.11777 -2.35379 57 Ru -0.00206 -0.00044 0.21556 58 Ru 0.01981 0.00945 -0.37036 59 Ru 0.00117 0.00402 -0.00376 60 Ru 0.00124 -0.00486 0.01573 61 Ru -0.01924 0.00215 0.00304 62 Ru 0.00039 0.00530 1.69595 63 Ru 0.00054 -0.10384 -2.35609 64 Ru 0.00545 -0.04092 0.26745 65 Ru 0.00818 -0.09356 -0.36248 66 Ru -0.00401 0.00014 -0.00292 67 Ru -0.00630 0.00092 0.04309 68 Ru 0.00837 -0.12408 0.04177 69 O -0.00481 0.02141 0.00844 70 O -0.00339 0.00568 0.00385 71 Ni 0.00666 -0.04617 0.04224 72 Ni -0.00093 0.05369 0.03106 73 O 0.01828 0.02512 0.01877 74 O 0.03997 -0.01075 0.05518 75 H -0.00180 0.01424 -0.00251 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.196888 -0.004137 20.170350 ( 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 0.026508 -0.052555 23.374775 ( 0.0000, 0.0000, 0.0000) 9 O 3.185628 -0.022179 22.734582 ( 0.0000, 0.0000, 0.0000) 10 O 1.245939 1.545329 21.414623 ( 0.0000, 0.0000, 0.0000) 11 O 5.147959 1.544889 21.421548 ( 0.0000, 0.0000, 0.0000) 12 O 0.006481 -0.029484 25.735863 ( 0.0000, 0.0000, 0.0000) 13 O 4.445929 1.533006 24.621519 ( 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 3.199407 3.107746 20.166203 ( 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 0.021511 3.035892 23.375430 ( 0.0000, 0.0000, 0.0000) 23 O 3.194167 3.096820 22.759660 ( 0.0000, 0.0000, 0.0000) 24 O 1.246508 4.643204 21.420233 ( 0.0000, 0.0000, 0.0000) 25 O 5.151413 4.644370 21.424972 ( 0.0000, 0.0000, 0.0000) 26 O -0.181261 3.157783 25.879460 ( 0.0000, 0.0000, 0.0000) 27 O 4.413204 4.743854 24.627708 ( 0.0000, 0.0000, 0.0000) 28 O 2.012552 4.724840 24.723322 ( 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 3.198748 6.210913 20.168726 ( 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 0.033455 6.224222 23.345616 ( 0.0000, 0.0000, 0.0000) 38 O 3.193755 6.212712 22.545682 ( 0.0000, 0.0000, 0.0000) 39 O 1.235158 7.775909 21.403520 ( 0.0000, 0.0000, 0.0000) 40 O 5.159549 7.773083 21.411205 ( 0.0000, 0.0000, 0.0000) 41 O -0.006048 6.277103 25.872255 ( 0.0000, 0.0000, 0.0000) 42 O 4.430648 7.746484 24.669502 ( 0.0000, 0.0000, 0.0000) 43 O 1.997389 7.736602 24.712384 ( 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 -0.001143 0.001052 21.407355 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197310 1.551057 21.473944 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.221650 -0.011071 24.895193 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028357 1.510399 24.623987 ( 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 0.001734 3.106465 21.446426 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199715 4.623639 21.445806 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.221462 3.219651 24.873817 ( 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 0.000657 6.200261 21.434506 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193234 7.794393 21.448762 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021543 7.674550 24.736526 ( 0.0000, 0.0000, 0.0000) 69 O 3.334984 3.033903 26.555980 ( 0.0000, 0.0000, 0.0000) 70 O 3.238024 0.037779 26.594609 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208968 6.225829 24.512792 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.019663 4.694175 24.625506 ( 0.0000, 0.0000, 1.1000) 73 O 1.977241 1.575767 24.705056 ( 0.0000, 0.0000, 0.0000) 74 O 0.463363 3.140283 27.172013 ( 0.0000, 0.0000, 0.0000) 75 H -0.274261 3.482234 27.725562 ( 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 10:59:08 -2.16 +inf -532.157981 3 1 +0.0033 iter: 2 11:00:06 -2.41 -2.22 -538.967535 3 1 +0.0029 iter: 3 11:01:05 -2.71 -1.72 -531.686356 3 1 +0.0029 iter: 4 11:02:03 -3.30 -2.71 -531.626866 2 1 +0.0029 iter: 5 11:03:01 -4.04 -2.99 -531.629106 3 1 +0.0027 iter: 6 11:03:59 -3.99 -2.94 -531.616941 2 1 +0.0022 iter: 7 11:04:58 -4.54 -2.97 -531.608654 2 1 +0.0020 iter: 8 11:05:56 -4.61 -3.17 -531.605416 3 1 +0.0019 iter: 9 11:06:54 -4.58 -3.33 -531.605502 2 1 +0.0011 iter: 10 11:07:53 -5.37 -3.32 -531.606674 2 1 +0.0019 iter: 11 11:08:51 -5.02 -3.14 -531.604609 3 1 +0.0033 iter: 12 11:09:49 -5.06 -3.37 -531.603278 2 1 +0.0023 iter: 13 11:10:48 -5.12 -3.48 -531.602961 2 1 +0.0023 iter: 14 11:11:46 -4.97 -3.53 -531.602565 2 1 +0.0018 iter: 15 11:12:44 -5.27 -3.33 -531.601759 2 1 +0.0022 iter: 16 11:13:43 -5.42 -3.77 -531.601517 2 1 +0.0030 iter: 17 11:14:41 -5.25 -3.83 -531.601611 2 1 +0.0021 iter: 18 11:15:39 -5.73 -3.93 -531.601332 2 1 +0.0043 iter: 19 11:16:37 -6.06 -3.72 -531.602171 2 1 +0.0053 iter: 20 11:17:36 -6.15 -3.81 -531.601709 2 1 +0.0056 iter: 21 11:18:34 -6.05 -3.99 -531.601712 2 1 +0.0051 iter: 22 11:19:32 -6.30 -4.01 -531.601425 2 1 +0.0056 Converged after 22 iterations. Dipole moment: (-58.087182, -41.802223, -0.037547) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.004859) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000005) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, -0.000004) 3 O ( 0.000000, 0.000000, -0.000005) 4 O ( 0.000000, 0.000000, 0.000029) 5 O ( 0.000000, 0.000000, 0.000008) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, -0.000003) 8 O ( 0.000000, 0.000000, 0.000004) 9 O ( 0.000000, 0.000000, 0.000023) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000012) 12 O ( 0.000000, 0.000000, 0.000193) 13 O ( 0.000000, 0.000000, 0.000016) 14 O ( 0.000000, 0.000000, -0.000004) 15 O ( 0.000000, 0.000000, -0.000003) 16 O ( 0.000000, 0.000000, -0.000011) 17 O ( 0.000000, 0.000000, -0.000011) 18 O ( 0.000000, 0.000000, 0.000032) 19 O ( 0.000000, 0.000000, 0.000005) 20 O ( 0.000000, 0.000000, 0.000003) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000152) 23 O ( 0.000000, 0.000000, 0.000028) 24 O ( 0.000000, 0.000000, -0.000008) 25 O ( 0.000000, 0.000000, -0.000007) 26 O ( 0.000000, 0.000000, 0.000022) 27 O ( 0.000000, 0.000000, 0.000045) 28 O ( 0.000000, 0.000000, 0.000056) 29 O ( 0.000000, 0.000000, -0.000011) 30 O ( 0.000000, 0.000000, 0.000007) 31 O ( 0.000000, 0.000000, -0.000011) 32 O ( 0.000000, 0.000000, -0.000012) 33 O ( 0.000000, 0.000000, 0.000019) 34 O ( 0.000000, 0.000000, -0.000005) 35 O ( 0.000000, 0.000000, -0.000003) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, 0.000117) 38 O ( 0.000000, 0.000000, -0.000067) 39 O ( 0.000000, 0.000000, 0.000021) 40 O ( 0.000000, 0.000000, 0.000010) 41 O ( 0.000000, 0.000000, 0.000042) 42 O ( 0.000000, 0.000000, -0.000014) 43 O ( 0.000000, 0.000000, 0.000011) 44 O ( 0.000000, 0.000000, 0.000022) 45 O ( 0.000000, 0.000000, 0.000050) 46 O ( 0.000000, 0.000000, 0.000019) 47 Ru ( 0.000000, 0.000000, -0.000072) 48 Ru ( 0.000000, 0.000000, 0.000122) 49 Ru ( 0.000000, 0.000000, -0.000047) 50 Ru ( 0.000000, 0.000000, -0.000017) 51 Ru ( 0.000000, 0.000000, 0.000240) 52 Ru ( 0.000000, 0.000000, 0.000336) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, 0.000440) 55 Ru ( 0.000000, 0.000000, -0.000072) 56 Ru ( 0.000000, 0.000000, 0.000185) 57 Ru ( 0.000000, 0.000000, 0.000009) 58 Ru ( 0.000000, 0.000000, 0.000068) 59 Ru ( 0.000000, 0.000000, -0.000394) 60 Ru ( 0.000000, 0.000000, 0.000478) 61 Ru ( 0.000000, 0.000000, 0.000177) 62 Ru ( 0.000000, 0.000000, -0.000235) 63 Ru ( 0.000000, 0.000000, 0.000083) 64 Ru ( 0.000000, 0.000000, -0.000032) 65 Ru ( 0.000000, 0.000000, -0.000014) 66 Ru ( 0.000000, 0.000000, -0.000609) 67 Ru ( 0.000000, 0.000000, 0.000331) 68 Ru ( 0.000000, 0.000000, 0.000190) 69 O ( 0.000000, 0.000000, 0.000046) 70 O ( 0.000000, 0.000000, 0.000003) 71 Ni ( 0.000000, 0.000000, -0.001427) 72 Ni ( 0.000000, 0.000000, 0.004097) 73 O ( 0.000000, 0.000000, 0.000008) 74 O ( 0.000000, 0.000000, -0.000050) 75 H ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.110264 Potential: -558.235395 External: +0.000000 XC: -394.959910 Entropy (-ST): -0.463507 Local: +24.715369 -------------------------- Free energy: -531.833179 Extrapolated: -531.601425 Dipole-layer corrected work functions: 5.700307, 5.814220 eV Spin contamination: 0.003874 electrons Fermi level: -5.75726 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82973 0.26996 -5.82963 0.26986 0 344 -5.78203 0.20712 -5.78158 0.20641 0 345 -5.73090 0.12372 -5.73049 0.12308 0 346 -5.70705 0.08937 -5.70698 0.08928 1 343 -5.83187 0.27213 -5.83176 0.27203 1 344 -5.80951 0.24661 -5.80891 0.24582 1 345 -5.75780 0.16756 -5.75776 0.16749 1 346 -5.74310 0.14322 -5.74305 0.14314 No gap Forces in eV/Ang: 0 O -0.00209 0.00258 -0.30597 1 O -0.00198 0.02455 0.55183 2 O -0.45541 -0.00041 -0.68966 3 O 0.45437 -0.00243 -0.68795 4 O -0.00330 0.01678 -0.02998 5 O 0.00684 0.01885 0.18999 6 O 0.02479 -0.01211 -0.03320 7 O -0.02597 -0.00842 -0.03900 8 O -0.00878 0.12378 -0.07087 9 O 0.01139 0.01820 0.00755 10 O 0.00366 -0.02130 0.02445 11 O -0.00276 -0.02256 0.01901 12 O 0.01018 -0.17275 0.15241 13 O 0.02367 0.06372 -0.00493 14 O -0.00677 -0.00948 -0.35175 15 O -0.00165 -0.02961 0.53293 16 O -0.44301 -0.00696 -0.69216 17 O 0.44336 -0.00433 -0.69230 18 O 0.00338 -0.04602 -0.04608 19 O -0.01312 -0.19339 0.47530 20 O -0.01032 0.00179 -0.04869 21 O 0.01373 -0.00637 -0.04848 22 O -0.00445 0.01144 0.12139 23 O -0.00781 -0.00113 0.03551 24 O 0.01227 0.02501 0.01910 25 O -0.00631 0.02041 0.01395 26 O 0.09738 0.02552 0.42045 27 O 0.11990 -0.22033 0.03121 28 O -0.12711 -0.14317 0.01448 29 O -0.00150 -0.01288 -0.35959 30 O -0.00364 -0.00432 0.61781 31 O -0.44910 0.00625 -0.67550 32 O 0.44960 0.00467 -0.67510 33 O -0.00182 0.00813 -0.00468 34 O -0.01683 0.06669 0.53883 35 O -0.02287 -0.00044 -0.02068 36 O 0.02091 -0.00095 -0.02515 37 O 0.00385 -0.11054 -0.03922 38 O -0.01184 -0.01236 0.12115 39 O 0.00713 -0.03127 -0.01538 40 O -0.01880 -0.01178 -0.01663 41 O -0.01305 -0.19984 0.33989 42 O -0.17254 0.00125 0.04831 43 O 0.16092 0.05444 0.04622 44 O -0.00061 0.02844 1.39958 45 O -0.00345 -0.01664 1.41333 46 O 0.00098 -0.00510 1.33242 47 Ru -0.00083 -0.00217 1.68005 48 Ru 0.00101 -0.01195 -2.40250 49 Ru 0.00419 0.01404 0.24452 50 Ru 0.00755 0.11571 -0.33572 51 Ru -0.00695 0.00359 0.11078 52 Ru 0.00331 -0.00285 0.02743 53 Ru 0.00520 -0.17388 0.14454 54 Ru -0.04278 -0.00370 -0.31635 55 Ru 0.00042 0.00116 1.71002 56 Ru 0.00226 0.11798 -2.36854 57 Ru -0.00299 0.00476 0.21699 58 Ru 0.01995 0.01014 -0.37903 59 Ru -0.00430 -0.04418 -0.04307 60 Ru -0.00333 0.02253 -0.04865 61 Ru 0.05701 0.15598 0.09146 62 Ru 0.00045 0.00495 1.70007 63 Ru 0.00092 -0.10330 -2.36962 64 Ru 0.00637 -0.03804 0.26091 65 Ru 0.00917 -0.08423 -0.36594 66 Ru 0.00743 0.07025 -0.06234 67 Ru 0.00566 -0.00163 -0.03961 68 Ru -0.01074 0.27533 -0.17319 69 O -0.01052 0.03515 -0.13805 70 O -0.00918 -0.04134 -0.24724 71 Ni -0.01086 0.16388 -0.02211 72 Ni 0.02254 0.01724 -0.08662 73 O 0.03685 0.03103 0.00693 74 O -0.29934 0.03797 -0.25484 75 H 0.06883 -0.01840 -0.02577 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O ORu O ORu Ru O O Ru 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 3.196953 -0.003245 20.168741 ( 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 0.026860 -0.044795 23.370323 ( 0.0000, 0.0000, 0.0000) 9 O 3.186050 -0.021188 22.733109 ( 0.0000, 0.0000, 0.0000) 10 O 1.246165 1.544984 21.415060 ( 0.0000, 0.0000, 0.0000) 11 O 5.147667 1.544736 21.421726 ( 0.0000, 0.0000, 0.0000) 12 O 0.006157 -0.032948 25.744727 ( 0.0000, 0.0000, 0.0000) 13 O 4.446588 1.533789 24.621260 ( 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 3.199401 3.105694 20.165158 ( 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 0.021615 3.037466 23.377692 ( 0.0000, 0.0000, 0.0000) 23 O 3.194217 3.096300 22.759174 ( 0.0000, 0.0000, 0.0000) 24 O 1.246707 4.643878 21.419971 ( 0.0000, 0.0000, 0.0000) 25 O 5.151306 4.645045 21.424714 ( 0.0000, 0.0000, 0.0000) 26 O -0.179094 3.155054 25.883249 ( 0.0000, 0.0000, 0.0000) 27 O 4.415354 4.737634 24.628108 ( 0.0000, 0.0000, 0.0000) 28 O 2.009759 4.720011 24.723071 ( 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 3.198696 6.210778 20.168638 ( 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 0.033355 6.221269 23.345713 ( 0.0000, 0.0000, 0.0000) 38 O 3.193553 6.213023 22.548732 ( 0.0000, 0.0000, 0.0000) 39 O 1.235239 7.774528 21.403125 ( 0.0000, 0.0000, 0.0000) 40 O 5.159277 7.772290 21.410959 ( 0.0000, 0.0000, 0.0000) 41 O -0.006188 6.276665 25.875689 ( 0.0000, 0.0000, 0.0000) 42 O 4.427676 7.749391 24.670555 ( 0.0000, 0.0000, 0.0000) 43 O 2.000607 7.740197 24.713672 ( 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 -0.001384 0.001086 21.407448 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197325 1.550776 21.474167 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.221461 -0.013678 24.897324 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027197 1.508752 24.618321 ( 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 0.001655 3.105932 21.446236 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199660 4.623987 21.444884 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222513 3.220780 24.874833 ( 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 0.000826 6.200985 21.434053 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193450 7.794318 21.447238 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021224 7.680506 24.733967 ( 0.0000, 0.0000, 0.0000) 69 O 3.335010 3.033590 26.554544 ( 0.0000, 0.0000, 0.0000) 70 O 3.238039 0.037337 26.592451 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208709 6.228351 24.511486 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.019841 4.692852 24.624038 ( 0.0000, 0.0000, 1.1000) 73 O 1.977059 1.575386 24.704583 ( 0.0000, 0.0000, 0.0000) 74 O 0.460055 3.140932 27.168536 ( 0.0000, 0.0000, 0.0000) 75 H -0.273540 3.481646 27.725319 ( 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 11:22:09 -2.67 +inf -534.084028 3 1 +0.0016 iter: 2 11:23:07 -2.08 -1.98 -557.783183 4 1 +0.0022 iter: 3 11:24:06 -2.31 -1.41 -531.739615 4 1 +0.0031 iter: 4 11:25:04 -3.37 -2.69 -531.658092 3 1 +0.0033 iter: 5 11:26:03 -3.90 -2.92 -531.648778 3 1 +0.0035 iter: 6 11:27:01 -4.02 -2.96 -531.616586 3 1 +0.0043 iter: 7 11:28:00 -4.64 -3.03 -531.609878 2 1 +0.0038 iter: 8 11:28:58 -4.88 -3.35 -531.609086 2 1 +0.0039 iter: 9 11:29:56 -4.95 -3.29 -531.607565 2 1 +0.0044 iter: 10 11:30:55 -5.28 -3.51 -531.607178 2 1 +0.0047 iter: 11 11:31:53 -5.30 -3.51 -531.609636 2 1 +0.0044 iter: 12 11:32:52 -5.96 -3.45 -531.607456 2 1 +0.0049 iter: 13 11:33:50 -6.11 -3.70 -531.607581 2 1 +0.0048 iter: 14 11:34:49 -5.91 -3.69 -531.607080 2 1 +0.0036 iter: 15 11:35:47 -5.71 -3.84 -531.607363 2 1 +0.0029 iter: 16 11:36:45 -5.79 -3.80 -531.606570 2 1 +0.0030 iter: 17 11:37:44 -5.83 -3.82 -531.606616 2 1 +0.0031 iter: 18 11:38:42 -6.12 -4.07 -531.606405 2 1 +0.0032 Converged after 18 iterations. Dipole moment: (-58.127039, -42.159024, -0.034662) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002928) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000004) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000006) 3 O ( 0.000000, 0.000000, -0.000006) 4 O ( 0.000000, 0.000000, 0.000022) 5 O ( 0.000000, 0.000000, 0.000007) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, -0.000003) 8 O ( 0.000000, 0.000000, 0.000005) 9 O ( 0.000000, 0.000000, 0.000016) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000007) 12 O ( 0.000000, 0.000000, 0.000097) 13 O ( 0.000000, 0.000000, 0.000011) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000011) 17 O ( 0.000000, 0.000000, -0.000011) 18 O ( 0.000000, 0.000000, 0.000026) 19 O ( 0.000000, 0.000000, 0.000005) 20 O ( 0.000000, 0.000000, 0.000002) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000102) 23 O ( 0.000000, 0.000000, 0.000029) 24 O ( 0.000000, 0.000000, -0.000007) 25 O ( 0.000000, 0.000000, -0.000005) 26 O ( 0.000000, 0.000000, 0.000025) 27 O ( 0.000000, 0.000000, 0.000029) 28 O ( 0.000000, 0.000000, 0.000037) 29 O ( 0.000000, 0.000000, -0.000007) 30 O ( 0.000000, 0.000000, 0.000004) 31 O ( 0.000000, 0.000000, -0.000011) 32 O ( 0.000000, 0.000000, -0.000011) 33 O ( 0.000000, 0.000000, 0.000015) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000003) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, 0.000079) 38 O ( 0.000000, 0.000000, -0.000054) 39 O ( 0.000000, 0.000000, 0.000015) 40 O ( 0.000000, 0.000000, 0.000007) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, -0.000013) 43 O ( 0.000000, 0.000000, 0.000004) 44 O ( 0.000000, 0.000000, 0.000023) 45 O ( 0.000000, 0.000000, 0.000037) 46 O ( 0.000000, 0.000000, 0.000019) 47 Ru ( 0.000000, 0.000000, -0.000078) 48 Ru ( 0.000000, 0.000000, 0.000064) 49 Ru ( 0.000000, 0.000000, -0.000061) 50 Ru ( 0.000000, 0.000000, 0.000008) 51 Ru ( 0.000000, 0.000000, 0.000178) 52 Ru ( 0.000000, 0.000000, 0.000298) 53 Ru ( 0.000000, 0.000000, -0.000006) 54 Ru ( 0.000000, 0.000000, 0.000302) 55 Ru ( 0.000000, 0.000000, -0.000081) 56 Ru ( 0.000000, 0.000000, 0.000131) 57 Ru ( 0.000000, 0.000000, -0.000011) 58 Ru ( 0.000000, 0.000000, 0.000074) 59 Ru ( 0.000000, 0.000000, -0.000346) 60 Ru ( 0.000000, 0.000000, 0.000427) 61 Ru ( 0.000000, 0.000000, 0.000102) 62 Ru ( 0.000000, 0.000000, -0.000211) 63 Ru ( 0.000000, 0.000000, 0.000120) 64 Ru ( 0.000000, 0.000000, -0.000053) 65 Ru ( 0.000000, 0.000000, 0.000011) 66 Ru ( 0.000000, 0.000000, -0.000442) 67 Ru ( 0.000000, 0.000000, 0.000251) 68 Ru ( 0.000000, 0.000000, -0.000022) 69 O ( 0.000000, 0.000000, 0.000016) 70 O ( 0.000000, 0.000000, 0.000004) 71 Ni ( 0.000000, 0.000000, -0.001123) 72 Ni ( 0.000000, 0.000000, 0.002839) 73 O ( 0.000000, 0.000000, 0.000008) 74 O ( 0.000000, 0.000000, -0.000031) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.627103 Potential: -558.680264 External: +0.000000 XC: -395.051452 Entropy (-ST): -0.464860 Local: +24.730638 -------------------------- Free energy: -531.838835 Extrapolated: -531.606405 Dipole-layer corrected work functions: 5.699146, 5.804308 eV Spin contamination: 0.003235 electrons Fermi level: -5.75173 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82349 0.26923 -5.82341 0.26916 0 344 -5.77583 0.20608 -5.77554 0.20562 0 345 -5.72561 0.12411 -5.72538 0.12375 0 346 -5.70126 0.08904 -5.70123 0.08900 1 343 -5.82662 0.27242 -5.82655 0.27235 1 344 -5.80509 0.24803 -5.80474 0.24758 1 345 -5.75186 0.16689 -5.75185 0.16687 1 346 -5.73665 0.14172 -5.73662 0.14168 No gap Forces in eV/Ang: 0 O -0.00261 0.00313 -0.30347 1 O -0.00192 0.02495 0.54612 2 O -0.45777 -0.00011 -0.68862 3 O 0.45642 -0.00222 -0.68661 4 O -0.00396 -0.00385 0.00499 5 O 0.00840 0.01389 0.17949 6 O 0.02914 -0.01193 -0.04460 7 O -0.03046 -0.00814 -0.05015 8 O -0.02773 -0.02033 0.02950 9 O 0.00187 -0.00299 0.02692 10 O 0.00037 -0.00210 0.00895 11 O 0.00108 -0.00520 0.00938 12 O 0.00084 -0.03394 -0.05460 13 O -0.01405 0.01264 -0.00103 14 O -0.00525 -0.01014 -0.35044 15 O -0.00154 -0.03102 0.52837 16 O -0.44513 -0.00688 -0.69125 17 O 0.44554 -0.00401 -0.69137 18 O 0.00227 0.00965 -0.01096 19 O -0.01277 -0.19534 0.47385 20 O -0.01090 0.00047 -0.04863 21 O 0.01446 -0.00722 -0.04874 22 O -0.00175 -0.01737 0.02983 23 O -0.00572 0.00135 0.02143 24 O 0.00662 0.00018 0.00825 25 O -0.00636 -0.00127 0.00663 26 O -0.01143 0.03450 0.05982 27 O 0.01834 0.00849 0.01647 28 O -0.00507 0.03727 0.01091 29 O -0.00196 -0.01246 -0.35787 30 O -0.00358 -0.00395 0.61315 31 O -0.45139 0.00620 -0.67465 32 O 0.45207 0.00445 -0.67442 33 O 0.00088 0.00429 0.00278 34 O -0.01775 0.07438 0.52366 35 O -0.02244 -0.00193 -0.02091 36 O 0.02077 -0.00183 -0.02512 37 O -0.00129 0.00486 -0.00566 38 O -0.00076 -0.01513 0.00986 39 O -0.00086 0.00632 0.00874 40 O -0.00170 0.00744 0.00660 41 O -0.00531 -0.09267 0.08386 42 O -0.02157 -0.06281 -0.00015 43 O 0.01793 -0.04349 -0.01083 44 O -0.00042 0.02813 1.41400 45 O -0.00345 -0.01559 1.42749 46 O 0.00103 -0.00455 1.34422 47 Ru -0.00060 -0.00243 1.68046 48 Ru 0.00097 -0.01156 -2.40178 49 Ru 0.00378 0.01254 0.22064 50 Ru 0.00768 0.11684 -0.33904 51 Ru 0.00206 -0.03129 0.03635 52 Ru -0.00013 0.00594 0.01430 53 Ru 0.01682 0.04017 -0.04043 54 Ru -0.00332 -0.02492 -0.00500 55 Ru 0.00034 0.00055 1.71446 56 Ru 0.00216 0.11802 -2.36728 57 Ru -0.00247 0.00873 0.20503 58 Ru 0.01942 0.01019 -0.37913 59 Ru 0.00014 -0.01373 -0.01378 60 Ru 0.00122 0.00894 -0.00351 61 Ru 0.00703 0.03749 0.00757 62 Ru 0.00038 0.00522 1.70311 63 Ru 0.00070 -0.10415 -2.36929 64 Ru 0.00634 -0.04014 0.26023 65 Ru 0.00859 -0.08694 -0.37016 66 Ru -0.00431 0.02963 -0.02601 67 Ru -0.00356 -0.00481 0.01082 68 Ru 0.00366 -0.01068 -0.12263 69 O -0.01178 0.01998 -0.04393 70 O -0.00552 -0.00144 -0.06876 71 Ni 0.00181 0.00763 0.01311 72 Ni 0.00231 0.05139 -0.01032 73 O 0.04662 0.01390 0.00146 74 O -0.06015 0.00095 -0.00456 75 H 0.01280 0.01097 0.01875 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.196883 -0.003383 20.168942 ( 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 0.026430 -0.045774 23.371242 ( 0.0000, 0.0000, 0.0000) 9 O 3.186052 -0.021303 22.733605 ( 0.0000, 0.0000, 0.0000) 10 O 1.246144 1.544966 21.415149 ( 0.0000, 0.0000, 0.0000) 11 O 5.147717 1.544649 21.421843 ( 0.0000, 0.0000, 0.0000) 12 O 0.006245 -0.033348 25.743129 ( 0.0000, 0.0000, 0.0000) 13 O 4.446375 1.533991 24.621291 ( 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 3.199440 3.105993 20.165042 ( 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 0.021581 3.037055 23.378048 ( 0.0000, 0.0000, 0.0000) 23 O 3.194108 3.096372 22.759546 ( 0.0000, 0.0000, 0.0000) 24 O 1.246780 4.643847 21.420157 ( 0.0000, 0.0000, 0.0000) 25 O 5.151235 4.644981 21.424865 ( 0.0000, 0.0000, 0.0000) 26 O -0.179588 3.155954 25.884274 ( 0.0000, 0.0000, 0.0000) 27 O 4.415553 4.738038 24.628390 ( 0.0000, 0.0000, 0.0000) 28 O 2.009803 4.720796 24.723333 ( 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 3.198712 6.210870 20.168699 ( 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 0.033354 6.221446 23.345529 ( 0.0000, 0.0000, 0.0000) 38 O 3.193544 6.212749 22.548686 ( 0.0000, 0.0000, 0.0000) 39 O 1.235207 7.774708 21.403271 ( 0.0000, 0.0000, 0.0000) 40 O 5.159269 7.772457 21.411056 ( 0.0000, 0.0000, 0.0000) 41 O -0.006266 6.275128 25.876976 ( 0.0000, 0.0000, 0.0000) 42 O 4.427407 7.748233 24.670548 ( 0.0000, 0.0000, 0.0000) 43 O 2.000798 7.739327 24.713494 ( 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 -0.001324 0.000674 21.408074 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197317 1.550901 21.474399 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.221720 -0.012999 24.896503 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027297 1.508736 24.618624 ( 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 0.001668 3.105782 21.445976 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199678 4.624079 21.444949 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222508 3.221418 24.874753 ( 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 0.000751 6.201327 21.433670 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193376 7.794277 21.447579 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021310 7.679698 24.732358 ( 0.0000, 0.0000, 0.0000) 69 O 3.334832 3.033983 26.553969 ( 0.0000, 0.0000, 0.0000) 70 O 3.237946 0.037298 26.591447 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208752 6.228356 24.511828 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.019896 4.693813 24.623944 ( 0.0000, 0.0000, 1.1000) 73 O 1.977798 1.575665 24.704696 ( 0.0000, 0.0000, 0.0000) 74 O 0.459146 3.140881 27.168568 ( 0.0000, 0.0000, 0.0000) 75 H -0.273418 3.481888 27.725633 ( 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 11:41:12 -3.22 +inf -533.757973 3 1 +0.0009 iter: 2 11:42:11 -2.18 -2.01 -555.736521 4 1 +0.0017 iter: 3 11:43:09 -2.41 -1.43 -531.698933 4 1 +0.0021 iter: 4 11:44:08 -3.48 -2.72 -531.628659 3 1 +0.0023 iter: 5 11:45:06 -4.03 -3.13 -531.623675 2 1 +0.0025 iter: 6 11:46:04 -4.39 -3.20 -531.613104 2 1 +0.0029 iter: 7 11:47:03 -4.89 -3.18 -531.609419 2 1 +0.0026 iter: 8 11:48:01 -5.27 -3.56 -531.608827 2 1 +0.0027 iter: 9 11:49:00 -5.41 -3.58 -531.608136 2 1 +0.0031 iter: 10 11:49:58 -5.57 -3.77 -531.607936 2 1 +0.0032 iter: 11 11:50:56 -5.60 -3.86 -531.609522 2 1 +0.0031 iter: 12 11:51:55 -6.26 -3.66 -531.608022 2 1 +0.0035 iter: 13 11:52:53 -6.96 -4.13 -531.608135 2 1 +0.0031 Converged after 13 iterations. Dipole moment: (-58.109088, -42.030451, -0.036452) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002788) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, -0.000006) 3 O ( 0.000000, 0.000000, -0.000007) 4 O ( 0.000000, 0.000000, 0.000015) 5 O ( 0.000000, 0.000000, 0.000004) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, -0.000002) 8 O ( 0.000000, 0.000000, 0.000015) 9 O ( 0.000000, 0.000000, 0.000015) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000006) 12 O ( 0.000000, 0.000000, 0.000066) 13 O ( 0.000000, 0.000000, 0.000011) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000010) 17 O ( 0.000000, 0.000000, -0.000010) 18 O ( 0.000000, 0.000000, 0.000019) 19 O ( 0.000000, 0.000000, 0.000005) 20 O ( 0.000000, 0.000000, 0.000002) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000089) 23 O ( 0.000000, 0.000000, 0.000022) 24 O ( 0.000000, 0.000000, -0.000004) 25 O ( 0.000000, 0.000000, -0.000003) 26 O ( 0.000000, 0.000000, 0.000028) 27 O ( 0.000000, 0.000000, 0.000038) 28 O ( 0.000000, 0.000000, 0.000045) 29 O ( 0.000000, 0.000000, -0.000005) 30 O ( 0.000000, 0.000000, 0.000006) 31 O ( 0.000000, 0.000000, -0.000011) 32 O ( 0.000000, 0.000000, -0.000011) 33 O ( 0.000000, 0.000000, 0.000011) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000003) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, 0.000060) 38 O ( 0.000000, 0.000000, -0.000031) 39 O ( 0.000000, 0.000000, 0.000014) 40 O ( 0.000000, 0.000000, 0.000007) 41 O ( 0.000000, 0.000000, -0.000074) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000015) 44 O ( 0.000000, 0.000000, 0.000025) 45 O ( 0.000000, 0.000000, 0.000044) 46 O ( 0.000000, 0.000000, 0.000004) 47 Ru ( 0.000000, 0.000000, -0.000088) 48 Ru ( 0.000000, 0.000000, 0.000176) 49 Ru ( 0.000000, 0.000000, -0.000053) 50 Ru ( 0.000000, 0.000000, 0.000023) 51 Ru ( 0.000000, 0.000000, 0.000181) 52 Ru ( 0.000000, 0.000000, 0.000236) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000334) 55 Ru ( 0.000000, 0.000000, -0.000082) 56 Ru ( 0.000000, 0.000000, 0.000095) 57 Ru ( 0.000000, 0.000000, -0.000017) 58 Ru ( 0.000000, 0.000000, 0.000063) 59 Ru ( 0.000000, 0.000000, -0.000321) 60 Ru ( 0.000000, 0.000000, 0.000368) 61 Ru ( 0.000000, 0.000000, 0.000130) 62 Ru ( 0.000000, 0.000000, -0.000180) 63 Ru ( 0.000000, 0.000000, 0.000022) 64 Ru ( 0.000000, 0.000000, -0.000044) 65 Ru ( 0.000000, 0.000000, 0.000008) 66 Ru ( 0.000000, 0.000000, -0.000347) 67 Ru ( 0.000000, 0.000000, 0.000150) 68 Ru ( 0.000000, 0.000000, -0.000278) 69 O ( 0.000000, 0.000000, 0.000011) 70 O ( 0.000000, 0.000000, -0.000009) 71 Ni ( 0.000000, 0.000000, -0.000557) 72 Ni ( 0.000000, 0.000000, 0.002542) 73 O ( 0.000000, 0.000000, 0.000008) 74 O ( 0.000000, 0.000000, -0.000024) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.996760 Potential: -558.996685 External: +0.000000 XC: -395.094482 Entropy (-ST): -0.463664 Local: +24.718104 -------------------------- Free energy: -531.839967 Extrapolated: -531.608135 Dipole-layer corrected work functions: 5.700262, 5.810856 eV Spin contamination: 0.002671 electrons Fermi level: -5.75556 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82801 0.26995 -5.82795 0.26989 0 344 -5.77877 0.20467 -5.77851 0.20426 0 345 -5.72853 0.12268 -5.72832 0.12236 0 346 -5.70472 0.08856 -5.70468 0.08850 1 343 -5.83163 0.27358 -5.83157 0.27352 1 344 -5.80776 0.24655 -5.80739 0.24606 1 345 -5.75699 0.16905 -5.75698 0.16904 1 346 -5.74107 0.14268 -5.74103 0.14262 No gap Forces in eV/Ang: 0 O -0.00265 0.00294 -0.29923 1 O -0.00191 0.02467 0.55221 2 O -0.45362 -0.00020 -0.69216 3 O 0.45227 -0.00235 -0.69029 4 O -0.00433 -0.00588 0.01772 5 O 0.00757 0.01328 0.18079 6 O 0.02688 -0.01229 -0.03841 7 O -0.02803 -0.00846 -0.04423 8 O -0.03255 -0.08078 0.03514 9 O 0.00063 -0.01632 0.05301 10 O 0.00130 -0.00180 0.01385 11 O 0.00091 -0.00654 0.01504 12 O 0.00522 0.00015 -0.09278 13 O -0.00855 -0.00146 -0.00534 14 O -0.00481 -0.00971 -0.34776 15 O -0.00154 -0.03076 0.53380 16 O -0.44070 -0.00682 -0.69469 17 O 0.44111 -0.00408 -0.69483 18 O 0.00215 0.01580 -0.00592 19 O -0.01254 -0.19760 0.48612 20 O -0.01241 0.00080 -0.04605 21 O 0.01584 -0.00682 -0.04608 22 O -0.00191 -0.02890 0.02519 23 O -0.00284 0.00965 0.03007 24 O 0.00633 -0.00286 0.01075 25 O -0.00643 -0.00300 0.00874 26 O 0.02409 0.06241 0.11840 27 O 0.00837 0.04351 0.02039 28 O 0.00880 0.06541 0.01246 29 O -0.00183 -0.01337 -0.35545 30 O -0.00360 -0.00390 0.61852 31 O -0.44677 0.00619 -0.67860 32 O 0.44745 0.00448 -0.67835 33 O 0.00092 0.00539 0.00230 34 O -0.01758 0.07650 0.53877 35 O -0.02400 -0.00120 -0.01775 36 O 0.02245 -0.00120 -0.02217 37 O -0.00090 0.02470 0.02197 38 O -0.00125 -0.01776 0.00679 39 O -0.00248 0.01682 0.00623 40 O 0.00198 0.01371 0.00281 41 O 0.00034 -0.11830 0.07436 42 O -0.02581 -0.12152 -0.00319 43 O 0.01206 -0.09588 -0.01543 44 O -0.00045 0.02850 1.41099 45 O -0.00313 -0.01607 1.42377 46 O 0.00095 -0.00459 1.34388 47 Ru -0.00068 -0.00242 1.66215 48 Ru 0.00100 -0.01160 -2.39063 49 Ru 0.00377 0.01363 0.23490 50 Ru 0.00717 0.11368 -0.32206 51 Ru -0.00379 -0.00412 0.01813 52 Ru 0.00139 0.00534 0.00315 53 Ru 0.00657 -0.02448 0.01122 54 Ru -0.00985 -0.02426 -0.03830 55 Ru 0.00034 0.00085 1.69607 56 Ru 0.00215 0.11779 -2.35539 57 Ru -0.00232 0.00685 0.21656 58 Ru 0.01935 0.01010 -0.36593 59 Ru -0.00103 -0.00876 -0.01554 60 Ru -0.00078 0.00217 -0.00938 61 Ru 0.01472 0.04490 0.01602 62 Ru 0.00041 0.00508 1.68419 63 Ru 0.00075 -0.10406 -2.35704 64 Ru 0.00632 -0.03974 0.27129 65 Ru 0.00859 -0.08367 -0.35585 66 Ru 0.00095 0.01395 -0.03406 67 Ru -0.00063 -0.00378 -0.00850 68 Ru -0.00185 0.01361 -0.02095 69 O -0.00611 0.02401 -0.02914 70 O -0.00867 -0.01949 -0.06999 71 Ni 0.00100 0.02547 0.01481 72 Ni 0.00497 0.04365 0.00946 73 O 0.04193 0.01879 0.00245 74 O -0.06536 0.02559 -0.05870 75 H -0.00635 0.02292 0.02681 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO ORu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru 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 3.195510 -0.005973 20.172496 ( 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 -0.063040 23.388800 ( 0.0000, 0.0000, 0.0000) 9 O 3.186176 -0.023217 22.742870 ( 0.0000, 0.0000, 0.0000) 10 O 1.245733 1.544571 21.416919 ( 0.0000, 0.0000, 0.0000) 11 O 5.148680 1.542929 21.424110 ( 0.0000, 0.0000, 0.0000) 12 O 0.007824 -0.042352 25.713149 ( 0.0000, 0.0000, 0.0000) 13 O 4.442020 1.538346 24.621939 ( 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 3.200220 3.111588 20.162506 ( 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 0.020918 3.029284 23.385515 ( 0.0000, 0.0000, 0.0000) 23 O 3.191891 3.097550 22.766770 ( 0.0000, 0.0000, 0.0000) 24 O 1.248288 4.643355 21.423743 ( 0.0000, 0.0000, 0.0000) 25 O 5.149761 4.643826 21.427790 ( 0.0000, 0.0000, 0.0000) 26 O -0.189724 3.172876 25.903678 ( 0.0000, 0.0000, 0.0000) 27 O 4.419927 4.744838 24.633961 ( 0.0000, 0.0000, 0.0000) 28 O 2.010146 4.735509 24.728433 ( 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 3.199031 6.212643 20.169891 ( 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 0.033308 6.224359 23.341388 ( 0.0000, 0.0000, 0.0000) 38 O 3.193372 6.207371 22.548192 ( 0.0000, 0.0000, 0.0000) 39 O 1.234616 7.777940 21.406212 ( 0.0000, 0.0000, 0.0000) 40 O 5.159007 7.775579 21.413068 ( 0.0000, 0.0000, 0.0000) 41 O -0.007947 6.244922 25.903144 ( 0.0000, 0.0000, 0.0000) 42 O 4.421895 7.726540 24.670510 ( 0.0000, 0.0000, 0.0000) 43 O 2.005000 7.723334 24.710087 ( 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 -0.000045 -0.008232 21.420923 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197151 1.553381 21.479263 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.227113 0.001740 24.879330 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029209 1.507876 24.624666 ( 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 0.001946 3.102577 21.440838 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200083 4.626134 21.446179 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222442 3.234030 24.873271 ( 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 -0.000839 6.208663 21.426104 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191858 7.793377 21.454534 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.023097 7.664037 24.697573 ( 0.0000, 0.0000, 0.0000) 69 O 3.331143 3.041681 26.541948 ( 0.0000, 0.0000, 0.0000) 70 O 3.236149 0.036878 26.571170 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209615 6.228343 24.518417 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020917 4.712965 24.621518 ( 0.0000, 0.0000, 1.1000) 73 O 1.992685 1.581072 24.706802 ( 0.0000, 0.0000, 0.0000) 74 O 0.440846 3.139471 27.170022 ( 0.0000, 0.0000, 0.0000) 75 H -0.270462 3.486387 27.731713 ( 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 11:55:23 -1.49 +inf -532.353667 3 1 +0.0019 iter: 2 11:56:22 -2.19 -2.26 -534.787591 4 1 +0.0031 iter: 3 11:57:20 -2.71 -1.83 -532.021755 4 1 +0.0026 iter: 4 11:58:18 -3.35 -2.33 -531.678296 3 1 +0.0037 iter: 5 11:59:17 -3.56 -2.67 -531.619585 3 1 +0.0043 iter: 6 12:00:15 -3.71 -2.75 -531.646194 2 1 +0.0049 iter: 7 12:01:13 -3.94 -2.65 -531.579221 3 1 +0.0058 iter: 8 12:02:12 -4.37 -2.92 -531.573431 2 1 +0.0064 iter: 9 12:03:10 -4.31 -3.03 -531.568266 3 1 +0.0056 iter: 10 12:04:08 -4.50 -3.00 -531.565175 2 1 +0.0083 iter: 11 12:05:06 -4.78 -3.14 -531.564075 2 1 +0.0021 iter: 12 12:06:05 -4.67 -3.09 -531.563808 2 1 +0.0032 iter: 13 12:07:03 -4.55 -3.15 -531.560496 3 1 +0.0014 iter: 14 12:08:01 -4.54 -3.27 -531.562336 3 1 +0.0003 iter: 15 12:08:59 -4.43 -3.20 -531.558007 3 1 -0.0005 iter: 16 12:09:58 -4.85 -3.47 -531.558599 2 1 +0.0002 iter: 17 12:10:56 -5.04 -3.44 -531.557565 2 1 -0.0008 iter: 18 12:11:54 -5.05 -3.55 -531.557824 2 1 +0.0013 iter: 19 12:12:53 -5.24 -3.62 -531.557443 2 1 +0.0005 iter: 20 12:13:51 -5.35 -3.58 -531.557941 2 1 +0.0031 iter: 21 12:14:49 -5.69 -3.66 -531.557633 2 1 +0.0028 iter: 22 12:15:47 -5.89 -3.74 -531.558153 2 1 +0.0050 iter: 23 12:16:46 -5.82 -3.64 -531.557645 2 1 +0.0051 iter: 24 12:17:44 -6.16 -3.77 -531.557860 2 1 +0.0070 iter: 25 12:18:43 -6.16 -3.71 -531.557443 2 1 +0.0077 iter: 26 12:19:41 -6.15 -3.83 -531.557509 2 1 +0.0097 iter: 27 12:20:40 -6.18 -3.81 -531.557130 2 1 +0.0109 iter: 28 12:21:38 -5.98 -3.81 -531.557201 2 1 +0.0135 iter: 29 12:22:36 -6.09 -3.93 -531.556954 2 1 +0.0154 iter: 30 12:23:35 -6.06 -3.92 -531.556995 2 1 +0.0191 iter: 31 12:24:33 -5.96 -4.03 -531.556763 2 1 +0.0213 iter: 32 12:25:31 -6.19 -3.97 -531.556865 2 1 +0.0273 iter: 33 12:26:29 -6.17 -4.08 -531.556680 2 1 +0.0288 Converged after 33 iterations. Dipole moment: (-57.781202, -39.709253, -0.039692) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.018116) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000016) 1 O ( 0.000000, 0.000000, 0.000205) 2 O ( 0.000000, 0.000000, 0.000005) 3 O ( 0.000000, 0.000000, 0.000003) 4 O ( 0.000000, 0.000000, 0.000043) 5 O ( 0.000000, 0.000000, -0.000010) 6 O ( 0.000000, 0.000000, 0.000005) 7 O ( 0.000000, 0.000000, 0.000004) 8 O ( 0.000000, 0.000000, 0.000066) 9 O ( 0.000000, 0.000000, 0.000046) 10 O ( 0.000000, 0.000000, 0.000013) 11 O ( 0.000000, 0.000000, 0.000017) 12 O ( 0.000000, 0.000000, -0.000090) 13 O ( 0.000000, 0.000000, 0.000005) 14 O ( 0.000000, 0.000000, 0.000033) 15 O ( 0.000000, 0.000000, 0.000149) 16 O ( 0.000000, 0.000000, -0.000003) 17 O ( 0.000000, 0.000000, -0.000003) 18 O ( 0.000000, 0.000000, 0.000064) 19 O ( 0.000000, 0.000000, 0.000006) 20 O ( 0.000000, 0.000000, 0.000009) 21 O ( 0.000000, 0.000000, 0.000008) 22 O ( 0.000000, 0.000000, 0.000085) 23 O ( 0.000000, 0.000000, 0.000029) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, 0.000040) 27 O ( 0.000000, 0.000000, 0.000100) 28 O ( 0.000000, 0.000000, 0.000112) 29 O ( 0.000000, 0.000000, -0.000014) 30 O ( 0.000000, 0.000000, 0.000285) 31 O ( 0.000000, 0.000000, -0.000006) 32 O ( 0.000000, 0.000000, -0.000007) 33 O ( 0.000000, 0.000000, 0.000007) 34 O ( 0.000000, 0.000000, -0.000005) 35 O ( 0.000000, 0.000000, 0.000008) 36 O ( 0.000000, 0.000000, 0.000007) 37 O ( 0.000000, 0.000000, 0.000064) 38 O ( 0.000000, 0.000000, 0.000072) 39 O ( 0.000000, 0.000000, 0.000026) 40 O ( 0.000000, 0.000000, 0.000020) 41 O ( 0.000000, 0.000000, -0.000430) 42 O ( 0.000000, 0.000000, 0.000027) 43 O ( 0.000000, 0.000000, 0.000037) 44 O ( 0.000000, 0.000000, 0.000836) 45 O ( 0.000000, 0.000000, 0.001310) 46 O ( 0.000000, 0.000000, 0.000146) 47 Ru ( 0.000000, 0.000000, -0.000154) 48 Ru ( 0.000000, 0.000000, 0.007271) 49 Ru ( 0.000000, 0.000000, -0.000061) 50 Ru ( 0.000000, 0.000000, 0.000120) 51 Ru ( 0.000000, 0.000000, 0.000460) 52 Ru ( 0.000000, 0.000000, 0.000489) 53 Ru ( 0.000000, 0.000000, 0.000088) 54 Ru ( 0.000000, 0.000000, 0.000231) 55 Ru ( 0.000000, 0.000000, -0.000284) 56 Ru ( 0.000000, 0.000000, 0.002448) 57 Ru ( 0.000000, 0.000000, -0.000105) 58 Ru ( 0.000000, 0.000000, 0.000116) 59 Ru ( 0.000000, 0.000000, -0.000421) 60 Ru ( 0.000000, 0.000000, 0.000563) 61 Ru ( 0.000000, 0.000000, 0.000323) 62 Ru ( 0.000000, 0.000000, 0.000039) 63 Ru ( 0.000000, 0.000000, -0.000695) 64 Ru ( 0.000000, 0.000000, 0.000010) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000259) 67 Ru ( 0.000000, 0.000000, 0.000084) 68 Ru ( 0.000000, 0.000000, -0.001811) 69 O ( 0.000000, 0.000000, 0.000011) 70 O ( 0.000000, 0.000000, -0.000037) 71 Ni ( 0.000000, 0.000000, 0.000730) 72 Ni ( 0.000000, 0.000000, 0.003909) 73 O ( 0.000000, 0.000000, -0.000009) 74 O ( 0.000000, 0.000000, -0.000038) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.248697 Potential: -558.038631 External: +0.000000 XC: -395.263864 Entropy (-ST): -0.457331 Local: +24.725783 -------------------------- Free energy: -531.785346 Extrapolated: -531.556680 Dipole-layer corrected work functions: 5.700277, 5.820698 eV Spin contamination: 0.005922 electrons Fermi level: -5.76049 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83544 0.27247 -5.83325 0.27027 0 344 -5.78885 0.21271 -5.78768 0.21090 0 345 -5.73512 0.12528 -5.73369 0.12304 0 346 -5.70649 0.08450 -5.70581 0.08366 1 343 -5.83689 0.27391 -5.83422 0.27125 1 344 -5.81471 0.24912 -5.81369 0.24783 1 345 -5.76123 0.16790 -5.76059 0.16684 1 346 -5.74607 0.14279 -5.74434 0.13999 No gap Forces in eV/Ang: 0 O -0.00245 0.00567 -0.29725 1 O -0.00135 0.02371 0.55888 2 O -0.45547 0.00029 -0.69065 3 O 0.45450 -0.00185 -0.68899 4 O 0.00097 0.03927 0.01805 5 O 0.01475 -0.00149 0.27742 6 O 0.02765 -0.01480 -0.03825 7 O -0.02756 -0.00942 -0.04360 8 O 0.10204 0.20070 -0.28399 9 O 0.04381 0.01273 -0.09578 10 O -0.00913 -0.07058 0.03951 11 O 0.00826 -0.05796 0.03181 12 O 0.04105 0.01341 0.17172 13 O 0.15003 0.06593 -0.01983 14 O -0.00459 -0.01586 -0.35090 15 O -0.00233 -0.03114 0.53705 16 O -0.44001 -0.00738 -0.69299 17 O 0.44115 -0.00495 -0.69314 18 O -0.00980 -0.08145 0.08803 19 O -0.01199 -0.18987 0.46240 20 O -0.00866 0.00707 -0.04944 21 O 0.01267 -0.00266 -0.04925 22 O -0.00464 0.15015 -0.10453 23 O 0.01218 0.01266 -0.07854 24 O -0.08811 0.01912 -0.05676 25 O 0.07490 0.02457 -0.04884 26 O -0.15308 -0.07010 -0.45679 27 O -0.06923 0.05020 -0.02923 28 O 0.02238 -0.08354 0.01320 29 O -0.00102 -0.00608 -0.36606 30 O -0.00321 -0.00353 0.62582 31 O -0.44853 0.00585 -0.67686 32 O 0.44885 0.00453 -0.67675 33 O -0.00038 0.01442 0.00940 34 O -0.02280 0.10780 0.47873 35 O -0.02241 -0.00053 -0.02303 36 O 0.02095 -0.00241 -0.02666 37 O -0.01054 0.00975 -0.20820 38 O -0.00142 0.05913 0.05229 39 O 0.05892 -0.06505 0.02147 40 O -0.07247 -0.04525 0.02866 41 O 0.02146 0.49394 -0.69390 42 O 0.12237 0.27246 0.00551 43 O -0.07610 0.18926 0.02081 44 O -0.00054 0.02821 1.40423 45 O -0.00333 -0.01642 1.41857 46 O 0.00090 -0.00286 1.33823 47 Ru -0.00088 -0.00170 1.67426 48 Ru 0.00132 -0.00836 -2.40323 49 Ru 0.00135 0.00369 0.26210 50 Ru 0.00395 0.08642 -0.31585 51 Ru -0.05635 0.27799 -0.16803 52 Ru 0.00442 -0.00319 -0.06245 53 Ru -0.05137 -0.36153 -0.05619 54 Ru -0.01488 -0.05435 0.00168 55 Ru 0.00016 -0.00001 1.70644 56 Ru 0.00161 0.11685 -2.37074 57 Ru -0.00240 0.01891 0.19468 58 Ru 0.01836 -0.00538 -0.38655 59 Ru -0.00025 0.03150 0.09234 60 Ru -0.01392 -0.05645 -0.03325 61 Ru 0.02547 0.04996 -0.37919 62 Ru 0.00042 0.00548 1.69851 63 Ru 0.00038 -0.10676 -2.36908 64 Ru 0.00727 -0.04140 0.26766 65 Ru 0.00887 -0.04811 -0.34758 66 Ru 0.02847 -0.26378 -0.05354 67 Ru 0.02178 -0.01305 -0.15757 68 Ru -0.05898 -0.21603 0.83282 69 O 0.05245 -0.05029 0.49871 70 O -0.00525 -0.04330 0.19282 71 Ni 0.01002 0.06138 0.02553 72 Ni 0.00256 -0.17346 0.28820 73 O -0.26615 0.05177 -0.07043 74 O 0.55420 -0.17969 0.05900 75 H -0.37867 0.21931 0.32230 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.196578 -0.003828 20.169722 ( 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 0.024730 -0.048825 23.374230 ( 0.0000, 0.0000, 0.0000) 9 O 3.186197 -0.021670 22.735470 ( 0.0000, 0.0000, 0.0000) 10 O 1.246047 1.544693 21.415689 ( 0.0000, 0.0000, 0.0000) 11 O 5.147934 1.544117 21.422465 ( 0.0000, 0.0000, 0.0000) 12 O 0.006646 -0.035438 25.737193 ( 0.0000, 0.0000, 0.0000) 13 O 4.445726 1.535144 24.621352 ( 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 3.199591 3.106983 20.164646 ( 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 0.021415 3.035733 23.379565 ( 0.0000, 0.0000, 0.0000) 23 O 3.193648 3.096642 22.761007 ( 0.0000, 0.0000, 0.0000) 24 O 1.246940 4.643800 21.420801 ( 0.0000, 0.0000, 0.0000) 25 O 5.151053 4.644804 21.425384 ( 0.0000, 0.0000, 0.0000) 26 O -0.181938 3.159388 25.887591 ( 0.0000, 0.0000, 0.0000) 27 O 4.416449 4.739571 24.629541 ( 0.0000, 0.0000, 0.0000) 28 O 2.009849 4.723845 24.724437 ( 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 3.198781 6.211293 20.168970 ( 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 0.033309 6.222091 23.344139 ( 0.0000, 0.0000, 0.0000) 38 O 3.193500 6.211693 22.548837 ( 0.0000, 0.0000, 0.0000) 39 O 1.235241 7.775247 21.403984 ( 0.0000, 0.0000, 0.0000) 40 O 5.159012 7.773033 21.411584 ( 0.0000, 0.0000, 0.0000) 41 O -0.006605 6.269464 25.881343 ( 0.0000, 0.0000, 0.0000) 42 O 4.426418 7.744046 24.670536 ( 0.0000, 0.0000, 0.0000) 43 O 2.001602 7.736237 24.712749 ( 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 -0.001190 -0.000756 21.410620 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197299 1.551430 21.475352 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222836 -0.010589 24.892716 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027560 1.508113 24.619630 ( 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 0.001719 3.105052 21.445063 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199738 4.624463 21.445025 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222666 3.224396 24.873765 ( 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 0.000464 6.202514 21.431788 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193098 7.794009 21.448646 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021552 7.676258 24.726143 ( 0.0000, 0.0000, 0.0000) 69 O 3.334107 3.035557 26.552282 ( 0.0000, 0.0000, 0.0000) 70 O 3.237529 0.037116 26.587162 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208960 6.228619 24.513282 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020121 4.697633 24.624012 ( 0.0000, 0.0000, 1.1000) 73 O 1.980541 1.576993 24.704941 ( 0.0000, 0.0000, 0.0000) 74 O 0.456245 3.140189 27.168918 ( 0.0000, 0.0000, 0.0000) 75 H -0.273534 3.483355 27.727723 ( 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 12:29:01 -1.67 +inf -532.256795 4 1 +0.0300 iter: 2 12:30:00 -2.38 -2.18 -535.703261 3 1 +0.0334 iter: 3 12:30:58 -2.77 -1.76 -531.855007 3 1 +0.0436 iter: 4 12:31:57 -3.48 -2.47 -531.666527 3 1 +0.0572 iter: 5 12:32:55 -3.83 -2.79 -531.658486 3 1 +0.0441 iter: 6 12:33:54 -3.91 -2.83 -531.631380 3 1 +0.0383 iter: 7 12:34:52 -4.13 -3.02 -531.628568 3 1 +0.0442 iter: 8 12:35:50 -4.37 -3.02 -531.628690 2 1 +0.0564 iter: 9 12:36:49 -4.51 -2.92 -531.619785 3 1 +0.0356 iter: 10 12:37:47 -4.72 -3.15 -531.616721 2 1 +0.0278 iter: 11 12:38:45 -4.67 -3.21 -531.615616 3 1 +0.0343 iter: 12 12:39:43 -4.62 -3.25 -531.613644 2 1 +0.0208 iter: 13 12:40:41 -4.95 -3.23 -531.613968 2 1 +0.0132 iter: 14 12:41:40 -4.97 -3.31 -531.611929 2 1 +0.0092 iter: 15 12:42:38 -4.79 -3.40 -531.611677 2 1 +0.0096 iter: 16 12:43:36 -4.97 -3.51 -531.611111 2 1 +0.0093 iter: 17 12:44:34 -5.23 -3.41 -531.611856 2 1 +0.0116 iter: 18 12:45:32 -5.41 -3.52 -531.610678 2 1 +0.0152 iter: 19 12:46:30 -5.16 -3.63 -531.610673 2 1 +0.0125 iter: 20 12:47:29 -5.22 -3.73 -531.610247 2 1 +0.0155 iter: 21 12:48:27 -5.54 -3.62 -531.610848 2 1 +0.0095 iter: 22 12:49:25 -5.85 -3.71 -531.610210 2 1 +0.0127 iter: 23 12:50:23 -5.62 -3.73 -531.610257 2 1 +0.0051 iter: 24 12:51:21 -5.81 -3.80 -531.610084 2 1 +0.0094 iter: 25 12:52:20 -6.14 -3.72 -531.610536 2 1 +0.0006 iter: 26 12:53:18 -6.44 -3.79 -531.610169 2 1 +0.0059 iter: 27 12:54:16 -6.28 -3.82 -531.610231 2 1 -0.0052 iter: 28 12:55:14 -6.17 -3.90 -531.610095 2 1 +0.0041 iter: 29 12:56:12 -6.29 -3.88 -531.610475 2 1 -0.0090 iter: 30 12:57:11 -6.37 -3.85 -531.610071 2 1 +0.0068 iter: 31 12:58:09 -6.20 -3.95 -531.610169 2 1 -0.0070 iter: 32 12:59:07 -6.02 -4.02 -531.610111 2 1 +0.0182 Converged after 32 iterations. Dipole moment: (-58.014165, -41.568996, -0.036695) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.016394) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000029) 1 O ( 0.000000, 0.000000, -0.000074) 2 O ( 0.000000, 0.000000, -0.000060) 3 O ( 0.000000, 0.000000, -0.000065) 4 O ( 0.000000, 0.000000, -0.000188) 5 O ( 0.000000, 0.000000, -0.000036) 6 O ( 0.000000, 0.000000, 0.000006) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000225) 9 O ( 0.000000, 0.000000, -0.000126) 10 O ( 0.000000, 0.000000, -0.000003) 11 O ( 0.000000, 0.000000, 0.000012) 12 O ( 0.000000, 0.000000, -0.000479) 13 O ( 0.000000, 0.000000, 0.000208) 14 O ( 0.000000, 0.000000, 0.000054) 15 O ( 0.000000, 0.000000, -0.000135) 16 O ( 0.000000, 0.000000, -0.000029) 17 O ( 0.000000, 0.000000, -0.000027) 18 O ( 0.000000, 0.000000, -0.000167) 19 O ( 0.000000, 0.000000, 0.000033) 20 O ( 0.000000, 0.000000, 0.000009) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000173) 23 O ( 0.000000, 0.000000, -0.000096) 24 O ( 0.000000, 0.000000, 0.000026) 25 O ( 0.000000, 0.000000, 0.000038) 26 O ( 0.000000, 0.000000, 0.000143) 27 O ( 0.000000, 0.000000, 0.000564) 28 O ( 0.000000, 0.000000, 0.000645) 29 O ( 0.000000, 0.000000, 0.000050) 30 O ( 0.000000, 0.000000, -0.000094) 31 O ( 0.000000, 0.000000, -0.000038) 32 O ( 0.000000, 0.000000, -0.000040) 33 O ( 0.000000, 0.000000, -0.000110) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000013) 36 O ( 0.000000, 0.000000, -0.000013) 37 O ( 0.000000, 0.000000, 0.000126) 38 O ( 0.000000, 0.000000, 0.000844) 39 O ( 0.000000, 0.000000, 0.000036) 40 O ( 0.000000, 0.000000, 0.000024) 41 O ( 0.000000, 0.000000, -0.000879) 42 O ( 0.000000, 0.000000, 0.000686) 43 O ( 0.000000, 0.000000, 0.000691) 44 O ( 0.000000, 0.000000, -0.000551) 45 O ( 0.000000, 0.000000, -0.000040) 46 O ( 0.000000, 0.000000, -0.000812) 47 Ru ( 0.000000, 0.000000, -0.000651) 48 Ru ( 0.000000, 0.000000, 0.000948) 49 Ru ( 0.000000, 0.000000, -0.000026) 50 Ru ( 0.000000, 0.000000, 0.000410) 51 Ru ( 0.000000, 0.000000, 0.000452) 52 Ru ( 0.000000, 0.000000, -0.001222) 53 Ru ( 0.000000, 0.000000, 0.000343) 54 Ru ( 0.000000, 0.000000, 0.002457) 55 Ru ( 0.000000, 0.000000, -0.000809) 56 Ru ( 0.000000, 0.000000, -0.001350) 57 Ru ( 0.000000, 0.000000, -0.000239) 58 Ru ( 0.000000, 0.000000, 0.000043) 59 Ru ( 0.000000, 0.000000, -0.000760) 60 Ru ( 0.000000, 0.000000, -0.001049) 61 Ru ( 0.000000, 0.000000, 0.001178) 62 Ru ( 0.000000, 0.000000, 0.000284) 63 Ru ( 0.000000, 0.000000, -0.005042) 64 Ru ( 0.000000, 0.000000, 0.000279) 65 Ru ( 0.000000, 0.000000, -0.000066) 66 Ru ( 0.000000, 0.000000, 0.000176) 67 Ru ( 0.000000, 0.000000, -0.002281) 68 Ru ( 0.000000, 0.000000, -0.004769) 69 O ( 0.000000, 0.000000, -0.000311) 70 O ( 0.000000, 0.000000, -0.000312) 71 Ni ( 0.000000, 0.000000, 0.020244) 72 Ni ( 0.000000, 0.000000, 0.008699) 73 O ( 0.000000, 0.000000, 0.000170) 74 O ( 0.000000, 0.000000, 0.000002) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.136569 Potential: -558.193667 External: +0.000000 XC: -395.053722 Entropy (-ST): -0.463017 Local: +24.732217 -------------------------- Free energy: -531.841620 Extrapolated: -531.610111 Dipole-layer corrected work functions: 5.699354, 5.810682 eV Spin contamination: 0.027910 electrons Fermi level: -5.75502 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82749 0.26997 -5.82903 0.27153 0 344 -5.77970 0.20699 -5.77857 0.20521 0 345 -5.72911 0.12442 -5.72775 0.12231 0 346 -5.70414 0.08850 -5.70347 0.08763 1 343 -5.82987 0.27238 -5.83159 0.27408 1 344 -5.80962 0.24959 -5.80548 0.24429 1 345 -5.75575 0.16789 -5.75597 0.16826 1 346 -5.74001 0.14185 -5.74063 0.14285 No gap Forces in eV/Ang: 0 O -0.00271 0.00278 -0.30306 1 O -0.00186 0.02435 0.55175 2 O -0.45390 -0.00006 -0.69069 3 O 0.45266 -0.00220 -0.68887 4 O -0.00571 -0.00785 0.02074 5 O 0.00878 0.01099 0.17605 6 O 0.02832 -0.01288 -0.03801 7 O -0.02924 -0.00839 -0.04401 8 O -0.02371 -0.15234 0.03719 9 O 0.00738 -0.02551 0.08155 10 O 0.00559 0.00664 0.02613 11 O -0.00329 0.00498 0.02411 12 O 0.01903 0.04196 -0.07835 13 O -0.00513 -0.03661 -0.00643 14 O -0.00558 -0.00919 -0.35067 15 O -0.00165 -0.03053 0.53171 16 O -0.44042 -0.00705 -0.69336 17 O 0.44097 -0.00429 -0.69341 18 O 0.00224 0.01327 -0.00711 19 O -0.01256 -0.19818 0.49309 20 O -0.00997 0.00188 -0.04981 21 O 0.01346 -0.00621 -0.04926 22 O 0.00090 -0.04178 0.02307 23 O -0.00742 0.01425 0.03574 24 O 0.00552 -0.01422 0.01079 25 O -0.00814 -0.01011 0.00937 26 O 0.04533 0.00303 0.13390 27 O 0.00708 0.04883 -0.01126 28 O 0.00866 0.07470 -0.00399 29 O -0.00172 -0.01252 -0.36044 30 O -0.00359 -0.00400 0.61838 31 O -0.44736 0.00616 -0.67672 32 O 0.44793 0.00452 -0.67645 33 O 0.00035 0.00427 0.00683 34 O -0.01835 0.08188 0.53822 35 O -0.02294 -0.00114 -0.01938 36 O 0.02139 -0.00190 -0.02390 37 O -0.00166 0.04238 0.06125 38 O -0.00069 -0.02379 -0.02379 39 O -0.00361 0.02674 0.00773 40 O 0.00469 0.01615 0.00232 41 O -0.00434 -0.11729 -0.00210 42 O -0.00459 -0.17135 -0.01236 43 O -0.00738 -0.12980 -0.01791 44 O -0.00038 0.02818 1.41156 45 O -0.00335 -0.01585 1.42519 46 O 0.00093 -0.00428 1.34270 47 Ru -0.00065 -0.00235 1.67459 48 Ru 0.00100 -0.01130 -2.39343 49 Ru 0.00327 0.01212 0.23450 50 Ru 0.00651 0.10831 -0.32895 51 Ru -0.01247 0.04256 -0.03276 52 Ru -0.00098 0.00140 -0.00621 53 Ru -0.01561 -0.06924 0.02684 54 Ru -0.01871 -0.02058 -0.04625 55 Ru 0.00038 0.00035 1.70805 56 Ru 0.00203 0.11769 -2.35915 57 Ru -0.00229 0.00830 0.21045 58 Ru 0.01936 0.00555 -0.37943 59 Ru -0.00029 0.00107 0.00861 60 Ru -0.00362 -0.00194 0.00191 61 Ru 0.02415 0.00513 0.01463 62 Ru 0.00041 0.00548 1.69760 63 Ru 0.00067 -0.10421 -2.36021 64 Ru 0.00651 -0.03891 0.26222 65 Ru 0.00864 -0.07546 -0.36998 66 Ru 0.00647 -0.03834 -0.03004 67 Ru 0.00195 -0.00174 -0.03567 68 Ru -0.00678 0.05997 0.08612 69 O -0.00662 0.02605 -0.03843 70 O -0.01396 -0.04567 -0.07129 71 Ni 0.00064 0.03554 0.02464 72 Ni -0.00124 0.00084 0.03534 73 O 0.03432 -0.00464 -0.01322 74 O -0.11616 0.07645 -0.09044 75 H -0.02814 0.03864 0.03995 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.196376 -0.004087 20.170102 ( 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 0.023813 -0.050935 23.375920 ( 0.0000, 0.0000, 0.0000) 9 O 3.186391 -0.021889 22.736770 ( 0.0000, 0.0000, 0.0000) 10 O 1.246045 1.544624 21.416161 ( 0.0000, 0.0000, 0.0000) 11 O 5.148004 1.543946 21.422934 ( 0.0000, 0.0000, 0.0000) 12 O 0.007010 -0.036527 25.734242 ( 0.0000, 0.0000, 0.0000) 13 O 4.445319 1.535520 24.621393 ( 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 3.199687 3.107466 20.164317 ( 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 0.021353 3.034877 23.380573 ( 0.0000, 0.0000, 0.0000) 23 O 3.193288 3.096788 22.761912 ( 0.0000, 0.0000, 0.0000) 24 O 1.247047 4.643664 21.421168 ( 0.0000, 0.0000, 0.0000) 25 O 5.150907 4.644633 21.425685 ( 0.0000, 0.0000, 0.0000) 26 O -0.183286 3.160448 25.889442 ( 0.0000, 0.0000, 0.0000) 27 O 4.417108 4.740202 24.629830 ( 0.0000, 0.0000, 0.0000) 28 O 2.009717 4.725561 24.724878 ( 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 3.198816 6.211525 20.169195 ( 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 0.033261 6.222516 23.343613 ( 0.0000, 0.0000, 0.0000) 38 O 3.193481 6.210988 22.548648 ( 0.0000, 0.0000, 0.0000) 39 O 1.235261 7.775599 21.404459 ( 0.0000, 0.0000, 0.0000) 40 O 5.158856 7.773358 21.411933 ( 0.0000, 0.0000, 0.0000) 41 O -0.006920 6.266137 25.883228 ( 0.0000, 0.0000, 0.0000) 42 O 4.426050 7.741297 24.670446 ( 0.0000, 0.0000, 0.0000) 43 O 2.001957 7.734341 24.712300 ( 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 -0.001181 -0.001293 21.411679 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197247 1.551703 21.475910 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223327 -0.009189 24.890238 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027608 1.507647 24.620256 ( 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 0.001764 3.104663 21.444819 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199754 4.624716 21.445222 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222865 3.225680 24.873144 ( 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 0.000319 6.202756 21.430720 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192942 7.793852 21.449056 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021673 7.674749 24.722736 ( 0.0000, 0.0000, 0.0000) 69 O 3.333604 3.036509 26.550944 ( 0.0000, 0.0000, 0.0000) 70 O 3.237228 0.036807 26.584450 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209083 6.228823 24.514249 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020159 4.699483 24.624194 ( 0.0000, 0.0000, 1.1000) 73 O 1.982198 1.577462 24.704862 ( 0.0000, 0.0000, 0.0000) 74 O 0.453779 3.140253 27.169078 ( 0.0000, 0.0000, 0.0000) 75 H -0.273702 3.484347 27.729115 ( 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 13:01:38 -3.38 +inf -531.639326 3 1 +0.0225 iter: 2 13:02:37 -3.75 -2.95 -531.938708 3 1 +0.0335 iter: 3 13:03:35 -4.09 -2.32 -531.612182 3 1 +0.0231 iter: 4 13:04:33 -4.82 -3.57 -531.611286 2 1 +0.0235 iter: 5 13:05:32 -5.23 -3.66 -531.609828 2 1 +0.0272 iter: 6 13:06:30 -5.03 -3.67 -531.617269 2 1 +0.0353 iter: 7 13:07:29 -5.49 -3.22 -531.609255 2 1 +0.0411 iter: 8 13:08:27 -5.77 -3.77 -531.609054 2 1 +0.0313 iter: 9 13:09:25 -5.45 -3.97 -531.609203 2 1 +0.0275 iter: 10 13:10:24 -6.09 -4.10 -531.608874 2 1 +0.0349 Converged after 10 iterations. Dipole moment: (-57.960111, -41.281164, -0.035713) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.025705) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000023) 1 O ( 0.000000, 0.000000, 0.000106) 2 O ( 0.000000, 0.000000, -0.000058) 3 O ( 0.000000, 0.000000, -0.000056) 4 O ( 0.000000, 0.000000, -0.000065) 5 O ( 0.000000, 0.000000, 0.000019) 6 O ( 0.000000, 0.000000, 0.000010) 7 O ( 0.000000, 0.000000, 0.000010) 8 O ( 0.000000, 0.000000, 0.000063) 9 O ( 0.000000, 0.000000, -0.000144) 10 O ( 0.000000, 0.000000, -0.000018) 11 O ( 0.000000, 0.000000, -0.000009) 12 O ( 0.000000, 0.000000, 0.000790) 13 O ( 0.000000, 0.000000, 0.000196) 14 O ( 0.000000, 0.000000, -0.000017) 15 O ( 0.000000, 0.000000, 0.000151) 16 O ( 0.000000, 0.000000, -0.000047) 17 O ( 0.000000, 0.000000, -0.000046) 18 O ( 0.000000, 0.000000, -0.000082) 19 O ( 0.000000, 0.000000, 0.000037) 20 O ( 0.000000, 0.000000, 0.000018) 21 O ( 0.000000, 0.000000, 0.000010) 22 O ( 0.000000, 0.000000, 0.000330) 23 O ( 0.000000, 0.000000, -0.000056) 24 O ( 0.000000, 0.000000, 0.000037) 25 O ( 0.000000, 0.000000, 0.000042) 26 O ( 0.000000, 0.000000, 0.000170) 27 O ( 0.000000, 0.000000, 0.000187) 28 O ( 0.000000, 0.000000, 0.000264) 29 O ( 0.000000, 0.000000, 0.000025) 30 O ( 0.000000, 0.000000, 0.000095) 31 O ( 0.000000, 0.000000, -0.000041) 32 O ( 0.000000, 0.000000, -0.000043) 33 O ( 0.000000, 0.000000, -0.000035) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000004) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, 0.000055) 38 O ( 0.000000, 0.000000, 0.000312) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000007) 41 O ( 0.000000, 0.000000, 0.000627) 42 O ( 0.000000, 0.000000, 0.000361) 43 O ( 0.000000, 0.000000, 0.000387) 44 O ( 0.000000, 0.000000, 0.000664) 45 O ( 0.000000, 0.000000, 0.000066) 46 O ( 0.000000, 0.000000, 0.000493) 47 Ru ( 0.000000, 0.000000, -0.000861) 48 Ru ( 0.000000, 0.000000, 0.000868) 49 Ru ( 0.000000, 0.000000, 0.000073) 50 Ru ( 0.000000, 0.000000, 0.000245) 51 Ru ( 0.000000, 0.000000, -0.000556) 52 Ru ( 0.000000, 0.000000, -0.000675) 53 Ru ( 0.000000, 0.000000, -0.000120) 54 Ru ( 0.000000, 0.000000, 0.004062) 55 Ru ( 0.000000, 0.000000, -0.000674) 56 Ru ( 0.000000, 0.000000, -0.000051) 57 Ru ( 0.000000, 0.000000, -0.000099) 58 Ru ( 0.000000, 0.000000, 0.000129) 59 Ru ( 0.000000, 0.000000, 0.000116) 60 Ru ( 0.000000, 0.000000, -0.000815) 61 Ru ( 0.000000, 0.000000, 0.000395) 62 Ru ( 0.000000, 0.000000, -0.000586) 63 Ru ( 0.000000, 0.000000, 0.004382) 64 Ru ( 0.000000, 0.000000, 0.000027) 65 Ru ( 0.000000, 0.000000, 0.000180) 66 Ru ( 0.000000, 0.000000, 0.000287) 67 Ru ( 0.000000, 0.000000, -0.001408) 68 Ru ( 0.000000, 0.000000, 0.002703) 69 O ( 0.000000, 0.000000, -0.000091) 70 O ( 0.000000, 0.000000, -0.000148) 71 Ni ( 0.000000, 0.000000, 0.007381) 72 Ni ( 0.000000, 0.000000, 0.003527) 73 O ( 0.000000, 0.000000, 0.000190) 74 O ( 0.000000, 0.000000, 0.000046) 75 H ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.064986 Potential: -558.100482 External: +0.000000 XC: -395.062904 Entropy (-ST): -0.463386 Local: +24.721219 -------------------------- Free energy: -531.840568 Extrapolated: -531.608874 Dipole-layer corrected work functions: 5.702396, 5.810747 eV Spin contamination: 0.008315 electrons Fermi level: -5.75657 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82947 0.27041 -5.82746 0.26833 0 344 -5.78339 0.21032 -5.78173 0.20773 0 345 -5.73210 0.12667 -5.73016 0.12365 0 346 -5.70573 0.08855 -5.70485 0.08741 1 343 -5.83094 0.27189 -5.82924 0.27017 1 344 -5.81247 0.25121 -5.80963 0.24764 1 345 -5.75601 0.16573 -5.75591 0.16557 1 346 -5.74150 0.14173 -5.74041 0.13996 Gap: 0.026 eV Transition (v -> c): (s=1, k=0, n=344, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00244 0.00266 -0.30429 1 O -0.00175 0.02429 0.55323 2 O -0.45677 0.00002 -0.69227 3 O 0.45552 -0.00215 -0.69041 4 O -0.00577 0.00056 0.01962 5 O 0.00977 0.01016 0.20211 6 O 0.02799 -0.01337 -0.04089 7 O -0.02892 -0.00889 -0.04673 8 O -0.00759 -0.08674 0.00384 9 O 0.01769 -0.01825 0.06733 10 O -0.00013 -0.01252 0.02661 11 O 0.00289 -0.01410 0.02369 12 O 0.02810 0.02694 -0.04716 13 O 0.03269 -0.01240 -0.00005 14 O -0.00518 -0.01021 -0.35277 15 O -0.00175 -0.03059 0.53233 16 O -0.44319 -0.00713 -0.69480 17 O 0.44387 -0.00441 -0.69496 18 O 0.00062 -0.00757 0.00545 19 O -0.01265 -0.19622 0.47851 20 O -0.01060 0.00254 -0.05035 21 O 0.01433 -0.00583 -0.04989 22 O 0.00139 -0.00901 -0.00650 23 O -0.00432 0.01258 0.03104 24 O -0.01502 -0.00049 -0.00430 25 O 0.01041 0.00285 -0.00399 26 O -0.01817 0.00035 0.03590 27 O -0.01135 0.04156 0.00656 28 O 0.01541 0.05002 0.02105 29 O -0.00172 -0.01083 -0.36350 30 O -0.00357 -0.00395 0.62077 31 O -0.45022 0.00614 -0.67835 32 O 0.45077 0.00458 -0.67807 33 O 0.00018 0.01330 0.01297 34 O -0.01888 0.08409 0.53005 35 O -0.02302 -0.00064 -0.02164 36 O 0.02139 -0.00142 -0.02615 37 O -0.00388 0.04169 -0.00943 38 O -0.00067 -0.01427 -0.02662 39 O 0.01390 0.00748 0.01021 40 O -0.01987 0.00665 0.00637 41 O -0.00785 -0.02881 -0.12250 42 O 0.02867 -0.08713 -0.00560 43 O -0.01911 -0.04907 -0.00156 44 O -0.00044 0.02848 1.39697 45 O -0.00331 -0.01610 1.41063 46 O 0.00099 -0.00417 1.32938 47 Ru -0.00069 -0.00224 1.67574 48 Ru 0.00103 -0.01132 -2.41684 49 Ru 0.00277 0.01142 0.23571 50 Ru 0.00645 0.10795 -0.33172 51 Ru -0.01396 0.06283 -0.04590 52 Ru 0.00087 -0.00374 -0.02189 53 Ru -0.01758 -0.12770 0.00467 54 Ru -0.00249 0.00334 -0.04423 55 Ru 0.00029 0.00056 1.70892 56 Ru 0.00198 0.11914 -2.38222 57 Ru -0.00232 0.00870 0.20270 58 Ru 0.01933 0.00203 -0.38473 59 Ru -0.00062 0.01024 0.02112 60 Ru -0.00414 -0.01528 -0.01560 61 Ru 0.01276 0.01181 -0.05359 62 Ru 0.00042 0.00520 1.69842 63 Ru 0.00071 -0.10577 -2.38261 64 Ru 0.00676 -0.03916 0.25815 65 Ru 0.00881 -0.07262 -0.36928 66 Ru 0.00897 -0.05148 -0.01609 67 Ru 0.00663 -0.00271 -0.04086 68 Ru -0.01223 -0.01473 0.19229 69 O 0.00063 0.01442 0.05158 70 O -0.01400 -0.04084 -0.02030 71 Ni 0.00313 0.02654 0.01984 72 Ni 0.00208 -0.03133 0.06164 73 O -0.02210 0.00237 -0.01138 74 O 0.02687 0.00971 -0.01378 75 H -0.04149 0.05058 0.05556 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.196241 -0.004138 20.170271 ( 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 0.023526 -0.051906 23.376440 ( 0.0000, 0.0000, 0.0000) 9 O 3.186709 -0.021990 22.737721 ( 0.0000, 0.0000, 0.0000) 10 O 1.246031 1.544450 21.416594 ( 0.0000, 0.0000, 0.0000) 11 O 5.148063 1.543752 21.423312 ( 0.0000, 0.0000, 0.0000) 12 O 0.007440 -0.037002 25.733345 ( 0.0000, 0.0000, 0.0000) 13 O 4.445514 1.535651 24.621485 ( 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 3.199728 3.107423 20.164197 ( 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 0.021353 3.034645 23.380855 ( 0.0000, 0.0000, 0.0000) 23 O 3.193061 3.096866 22.762515 ( 0.0000, 0.0000, 0.0000) 24 O 1.246898 4.643645 21.421185 ( 0.0000, 0.0000, 0.0000) 25 O 5.150987 4.644632 21.425694 ( 0.0000, 0.0000, 0.0000) 26 O -0.184416 3.160157 25.889567 ( 0.0000, 0.0000, 0.0000) 27 O 4.417337 4.740386 24.629843 ( 0.0000, 0.0000, 0.0000) 28 O 2.009637 4.726321 24.725214 ( 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 3.198826 6.211757 20.169444 ( 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 0.033193 6.222922 23.342892 ( 0.0000, 0.0000, 0.0000) 38 O 3.193478 6.210609 22.548190 ( 0.0000, 0.0000, 0.0000) 39 O 1.235496 7.775663 21.404782 ( 0.0000, 0.0000, 0.0000) 40 O 5.158469 7.773456 21.412182 ( 0.0000, 0.0000, 0.0000) 41 O -0.007248 6.265112 25.882318 ( 0.0000, 0.0000, 0.0000) 42 O 4.426474 7.740215 24.670354 ( 0.0000, 0.0000, 0.0000) 43 O 2.001833 7.733952 24.712196 ( 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 -0.001266 -0.001081 21.411721 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197216 1.551727 21.475972 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223399 -0.009401 24.888808 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027672 1.507551 24.620317 ( 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 0.001787 3.104575 21.445105 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199737 4.624729 21.445151 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222998 3.226018 24.872288 ( 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 0.000308 6.202450 21.430349 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192936 7.793747 21.448946 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021643 7.673997 24.722441 ( 0.0000, 0.0000, 0.0000) 69 O 3.333339 3.036923 26.550789 ( 0.0000, 0.0000, 0.0000) 70 O 3.236997 0.036461 26.583269 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209173 6.228958 24.514775 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020136 4.699668 24.624683 ( 0.0000, 0.0000, 1.1000) 73 O 1.982494 1.577505 24.704653 ( 0.0000, 0.0000, 0.0000) 74 O 0.453286 3.140081 27.169843 ( 0.0000, 0.0000, 0.0000) 75 H -0.273828 3.485044 27.730010 ( 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 13:12:55 -2.49 +inf -543.604513 3 1 +0.0283 iter: 2 13:13:53 -1.37 -1.60 -638.005081 36 1 +0.0058 iter: 3 13:14:51 -1.79 -1.21 -532.398718 37 1 +0.0212 iter: 4 13:15:49 -2.30 -2.17 -531.756115 3 1 +0.0214 iter: 5 13:16:48 -2.98 -2.58 -531.690034 3 1 +0.0254 iter: 6 13:17:46 -3.68 -2.74 -531.622827 3 1 +0.0274 iter: 7 13:18:44 -4.12 -3.20 -531.617951 2 1 +0.0306 iter: 8 13:19:42 -4.47 -3.31 -531.613056 2 1 +0.0156 iter: 9 13:20:41 -4.78 -3.39 -531.613013 2 1 +0.0162 iter: 10 13:21:39 -5.30 -3.46 -531.611344 2 1 +0.0167 iter: 11 13:22:37 -5.37 -3.55 -531.611594 2 1 +0.0201 iter: 12 13:23:35 -5.68 -3.57 -531.610918 2 1 +0.0232 iter: 13 13:24:34 -5.94 -3.66 -531.611230 2 1 +0.0192 iter: 14 13:25:32 -6.08 -3.66 -531.610341 2 1 +0.0216 iter: 15 13:26:30 -6.48 -3.78 -531.610554 1 1 +0.0193 iter: 16 13:27:28 -6.30 -3.79 -531.610060 2 1 +0.0231 iter: 17 13:28:27 -6.16 -3.90 -531.610029 2 1 +0.0161 iter: 18 13:29:25 -6.34 -3.98 -531.609650 2 1 +0.0163 iter: 19 13:30:23 -6.71 -4.00 -531.609795 2 1 +0.0190 iter: 20 13:31:21 -6.99 -4.11 -531.609578 2 1 +0.0197 Converged after 20 iterations. Dipole moment: (-57.918676, -41.118778, -0.038435) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.015791) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000003) 1 O ( 0.000000, 0.000000, 0.000033) 2 O ( 0.000000, 0.000000, -0.000019) 3 O ( 0.000000, 0.000000, -0.000020) 4 O ( 0.000000, 0.000000, -0.000055) 5 O ( 0.000000, 0.000000, 0.000004) 6 O ( 0.000000, 0.000000, 0.000006) 7 O ( 0.000000, 0.000000, 0.000004) 8 O ( 0.000000, 0.000000, 0.000028) 9 O ( 0.000000, 0.000000, -0.000052) 10 O ( 0.000000, 0.000000, -0.000011) 11 O ( 0.000000, 0.000000, 0.000006) 12 O ( 0.000000, 0.000000, 0.000263) 13 O ( 0.000000, 0.000000, 0.000132) 14 O ( 0.000000, 0.000000, 0.000010) 15 O ( 0.000000, 0.000000, -0.000016) 16 O ( 0.000000, 0.000000, -0.000015) 17 O ( 0.000000, 0.000000, -0.000015) 18 O ( 0.000000, 0.000000, -0.000043) 19 O ( 0.000000, 0.000000, 0.000015) 20 O ( 0.000000, 0.000000, 0.000008) 21 O ( 0.000000, 0.000000, 0.000003) 22 O ( 0.000000, 0.000000, 0.000093) 23 O ( 0.000000, 0.000000, -0.000041) 24 O ( 0.000000, 0.000000, 0.000009) 25 O ( 0.000000, 0.000000, 0.000022) 26 O ( 0.000000, 0.000000, 0.000078) 27 O ( 0.000000, 0.000000, 0.000209) 28 O ( 0.000000, 0.000000, 0.000244) 29 O ( 0.000000, 0.000000, 0.000011) 30 O ( 0.000000, 0.000000, 0.000019) 31 O ( 0.000000, 0.000000, -0.000014) 32 O ( 0.000000, 0.000000, -0.000015) 33 O ( 0.000000, 0.000000, -0.000032) 34 O ( 0.000000, 0.000000, -0.000009) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000209) 38 O ( 0.000000, 0.000000, 0.000332) 39 O ( 0.000000, 0.000000, 0.000009) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000440) 42 O ( 0.000000, 0.000000, 0.000286) 43 O ( 0.000000, 0.000000, 0.000303) 44 O ( 0.000000, 0.000000, -0.000006) 45 O ( 0.000000, 0.000000, 0.000348) 46 O ( 0.000000, 0.000000, -0.000052) 47 Ru ( 0.000000, 0.000000, -0.000219) 48 Ru ( 0.000000, 0.000000, 0.001421) 49 Ru ( 0.000000, 0.000000, 0.000077) 50 Ru ( 0.000000, 0.000000, 0.000137) 51 Ru ( 0.000000, 0.000000, -0.000119) 52 Ru ( 0.000000, 0.000000, -0.000382) 53 Ru ( 0.000000, 0.000000, -0.000079) 54 Ru ( 0.000000, 0.000000, 0.001807) 55 Ru ( 0.000000, 0.000000, -0.000378) 56 Ru ( 0.000000, 0.000000, 0.000832) 57 Ru ( 0.000000, 0.000000, -0.000081) 58 Ru ( 0.000000, 0.000000, 0.000043) 59 Ru ( 0.000000, 0.000000, -0.000259) 60 Ru ( 0.000000, 0.000000, -0.000483) 61 Ru ( 0.000000, 0.000000, 0.000352) 62 Ru ( 0.000000, 0.000000, -0.000036) 63 Ru ( 0.000000, 0.000000, -0.001438) 64 Ru ( 0.000000, 0.000000, 0.000152) 65 Ru ( 0.000000, 0.000000, -0.000026) 66 Ru ( 0.000000, 0.000000, -0.000151) 67 Ru ( 0.000000, 0.000000, -0.000735) 68 Ru ( 0.000000, 0.000000, 0.001474) 69 O ( 0.000000, 0.000000, -0.000073) 70 O ( 0.000000, 0.000000, -0.000157) 71 Ni ( 0.000000, 0.000000, 0.006775) 72 Ni ( 0.000000, 0.000000, 0.003557) 73 O ( 0.000000, 0.000000, 0.000123) 74 O ( 0.000000, 0.000000, -0.000015) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.783914 Potential: -558.796858 External: +0.000000 XC: -395.075751 Entropy (-ST): -0.462045 Local: +24.710141 -------------------------- Free energy: -531.840600 Extrapolated: -531.609578 Dipole-layer corrected work functions: 5.698545, 5.815154 eV Spin contamination: 0.006349 electrons Fermi level: -5.75685 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83046 0.27114 -5.83027 0.27094 0 344 -5.78220 0.20804 -5.78100 0.20616 0 345 -5.73090 0.12436 -5.72967 0.12246 0 346 -5.70542 0.08778 -5.70492 0.08715 1 343 -5.83238 0.27305 -5.83205 0.27273 1 344 -5.81063 0.24856 -5.80864 0.24601 1 345 -5.75772 0.16812 -5.75762 0.16795 1 346 -5.74221 0.14245 -5.74192 0.14196 No gap Forces in eV/Ang: 0 O -0.00262 0.00294 -0.29862 1 O -0.00165 0.02400 0.55141 2 O -0.45976 0.00009 -0.68491 3 O 0.45857 -0.00203 -0.68302 4 O -0.00260 0.01079 0.02020 5 O 0.00902 0.01126 0.20944 6 O 0.02457 -0.01356 -0.03984 7 O -0.02540 -0.00878 -0.04573 8 O 0.00925 -0.00448 -0.03034 9 O 0.01601 -0.01394 -0.00304 10 O -0.00239 -0.01857 0.02127 11 O -0.00016 -0.01497 0.01996 12 O 0.02277 0.01500 -0.00599 13 O 0.03903 0.01190 -0.00869 14 O -0.00506 -0.01103 -0.34734 15 O -0.00176 -0.03050 0.53205 16 O -0.44616 -0.00721 -0.68725 17 O 0.44696 -0.00455 -0.68736 18 O -0.00185 -0.01363 0.02715 19 O -0.01253 -0.19666 0.47678 20 O -0.01408 0.00340 -0.04807 21 O 0.01776 -0.00493 -0.04767 22 O -0.00020 0.02648 -0.01033 23 O 0.00249 0.01130 -0.00728 24 O -0.02113 -0.00444 -0.00685 25 O 0.01828 -0.00455 -0.00579 26 O 0.00693 0.00294 -0.05575 27 O -0.02076 0.03584 -0.00979 28 O 0.00687 0.00484 0.01191 29 O -0.00156 -0.01125 -0.35716 30 O -0.00350 -0.00393 0.61734 31 O -0.45336 0.00609 -0.67076 32 O 0.45386 0.00457 -0.67048 33 O -0.00003 0.00478 0.00030 34 O -0.01910 0.08397 0.51263 35 O -0.02649 -0.00103 -0.02039 36 O 0.02486 -0.00211 -0.02474 37 O -0.00523 0.01591 -0.02879 38 O -0.00108 0.00950 0.03257 39 O 0.00342 -0.00120 0.00058 40 O -0.01035 -0.00106 0.00031 41 O -0.00206 0.08095 -0.15107 42 O 0.02328 0.02045 0.00228 43 O -0.01729 0.02647 0.00421 44 O -0.00049 0.02773 1.41125 45 O -0.00331 -0.01585 1.42477 46 O 0.00090 -0.00374 1.34286 47 Ru -0.00064 -0.00217 1.67571 48 Ru 0.00096 -0.01025 -2.39264 49 Ru 0.00253 0.01193 0.23593 50 Ru 0.00642 0.10840 -0.32644 51 Ru -0.01044 0.03789 -0.02116 52 Ru 0.00182 -0.00182 -0.00149 53 Ru -0.00952 -0.11714 0.01041 54 Ru 0.00399 -0.00517 -0.02512 55 Ru 0.00030 0.00037 1.70908 56 Ru 0.00182 0.11748 -2.35872 57 Ru -0.00231 0.00827 0.20061 58 Ru 0.01924 0.00178 -0.37986 59 Ru -0.00173 0.00880 0.02445 60 Ru -0.00387 -0.02173 -0.00197 61 Ru 0.01018 0.02136 -0.00645 62 Ru 0.00040 0.00543 1.69869 63 Ru 0.00064 -0.10512 -2.35954 64 Ru 0.00651 -0.03929 0.26160 65 Ru 0.00877 -0.07244 -0.36203 66 Ru 0.00678 -0.03121 -0.01019 67 Ru 0.00370 0.00040 -0.01686 68 Ru -0.00920 -0.05410 0.18770 69 O 0.00726 0.00215 0.04034 70 O -0.00852 -0.03048 0.00106 71 Ni 0.00296 0.02224 0.02033 72 Ni 0.00395 -0.03701 0.05137 73 O -0.07201 0.02024 -0.01418 74 O 0.04328 0.00064 0.02838 75 H -0.04020 0.04344 0.04543 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195940 -0.003929 20.170625 ( 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 0.023464 -0.053106 23.376275 ( 0.0000, 0.0000, 0.0000) 9 O 3.187776 -0.022263 22.739417 ( 0.0000, 0.0000, 0.0000) 10 O 1.246026 1.543868 21.417932 ( 0.0000, 0.0000, 0.0000) 11 O 5.148088 1.543298 21.424430 ( 0.0000, 0.0000, 0.0000) 12 O 0.008754 -0.037591 25.733454 ( 0.0000, 0.0000, 0.0000) 13 O 4.446656 1.535775 24.621560 ( 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 3.199764 3.106715 20.164322 ( 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 0.021413 3.034907 23.381185 ( 0.0000, 0.0000, 0.0000) 23 O 3.192598 3.097080 22.763463 ( 0.0000, 0.0000, 0.0000) 24 O 1.246212 4.643480 21.420928 ( 0.0000, 0.0000, 0.0000) 25 O 5.151459 4.644556 21.425476 ( 0.0000, 0.0000, 0.0000) 26 O -0.186332 3.157660 25.887734 ( 0.0000, 0.0000, 0.0000) 27 O 4.417546 4.740501 24.629088 ( 0.0000, 0.0000, 0.0000) 28 O 2.009263 4.727158 24.725720 ( 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 3.198827 6.212245 20.169994 ( 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 0.032932 6.223842 23.341126 ( 0.0000, 0.0000, 0.0000) 38 O 3.193474 6.210092 22.547556 ( 0.0000, 0.0000, 0.0000) 39 O 1.236098 7.775616 21.405418 ( 0.0000, 0.0000, 0.0000) 40 O 5.157427 7.773477 21.412685 ( 0.0000, 0.0000, 0.0000) 41 O -0.008128 6.265480 25.876493 ( 0.0000, 0.0000, 0.0000) 42 O 4.428242 7.739281 24.670130 ( 0.0000, 0.0000, 0.0000) 43 O 2.001051 7.734624 24.712208 ( 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 -0.001658 0.000170 21.410832 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197144 1.551584 21.476001 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223150 -0.011854 24.886152 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027735 1.507150 24.619825 ( 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 0.001810 3.104612 21.446629 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199629 4.624423 21.445022 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223521 3.226042 24.870768 ( 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 0.000429 6.201004 21.429871 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193030 7.793553 21.448168 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021408 7.672816 24.725144 ( 0.0000, 0.0000, 0.0000) 69 O 3.332874 3.037531 26.550735 ( 0.0000, 0.0000, 0.0000) 70 O 3.236397 0.035207 26.581200 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209380 6.229523 24.516004 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020000 4.698329 24.626420 ( 0.0000, 0.0000, 1.1000) 73 O 1.981450 1.577344 24.703686 ( 0.0000, 0.0000, 0.0000) 74 O 0.452723 3.140120 27.172434 ( 0.0000, 0.0000, 0.0000) 75 H -0.274357 3.486879 27.732182 ( 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 13:33:52 -3.22 +inf -532.221156 3 1 +0.0153 iter: 2 13:34:51 -2.59 -2.25 -541.258782 3 1 +0.0169 iter: 3 13:35:49 -2.77 -1.58 -531.624846 3 1 +0.0237 iter: 4 13:36:47 -3.64 -3.15 -531.623592 3 1 +0.0279 iter: 5 13:37:46 -4.29 -3.17 -531.616083 2 1 +0.0246 iter: 6 13:38:44 -4.82 -3.42 -531.612405 2 1 +0.0258 iter: 7 13:39:42 -5.03 -3.45 -531.614132 2 1 +0.0304 iter: 8 13:40:41 -5.44 -3.48 -531.611215 2 1 +0.0267 iter: 9 13:41:39 -5.48 -3.72 -531.611132 2 1 +0.0326 iter: 10 13:42:37 -5.76 -3.81 -531.610656 2 1 +0.0115 iter: 11 13:43:36 -5.89 -3.86 -531.611010 2 1 +0.0120 iter: 12 13:44:34 -6.22 -3.90 -531.610657 2 1 +0.0129 iter: 13 13:45:33 -6.45 -4.01 -531.610827 2 1 +0.0163 Converged after 13 iterations. Dipole moment: (-57.857661, -40.792442, -0.038441) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.013105) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000005) 1 O ( 0.000000, 0.000000, -0.000010) 2 O ( 0.000000, 0.000000, -0.000023) 3 O ( 0.000000, 0.000000, -0.000024) 4 O ( 0.000000, 0.000000, -0.000084) 5 O ( 0.000000, 0.000000, 0.000015) 6 O ( 0.000000, 0.000000, 0.000003) 7 O ( 0.000000, 0.000000, 0.000002) 8 O ( 0.000000, 0.000000, -0.000033) 9 O ( 0.000000, 0.000000, -0.000100) 10 O ( 0.000000, 0.000000, -0.000014) 11 O ( 0.000000, 0.000000, 0.000004) 12 O ( 0.000000, 0.000000, 0.000222) 13 O ( 0.000000, 0.000000, 0.000145) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000039) 16 O ( 0.000000, 0.000000, -0.000017) 17 O ( 0.000000, 0.000000, -0.000017) 18 O ( 0.000000, 0.000000, -0.000077) 19 O ( 0.000000, 0.000000, 0.000016) 20 O ( 0.000000, 0.000000, 0.000007) 21 O ( 0.000000, 0.000000, 0.000003) 22 O ( 0.000000, 0.000000, 0.000073) 23 O ( 0.000000, 0.000000, -0.000051) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, 0.000013) 26 O ( 0.000000, 0.000000, 0.000081) 27 O ( 0.000000, 0.000000, 0.000221) 28 O ( 0.000000, 0.000000, 0.000258) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, -0.000032) 31 O ( 0.000000, 0.000000, -0.000016) 32 O ( 0.000000, 0.000000, -0.000016) 33 O ( 0.000000, 0.000000, -0.000042) 34 O ( 0.000000, 0.000000, -0.000010) 35 O ( 0.000000, 0.000000, -0.000004) 36 O ( 0.000000, 0.000000, -0.000003) 37 O ( 0.000000, 0.000000, 0.000193) 38 O ( 0.000000, 0.000000, 0.000372) 39 O ( 0.000000, 0.000000, 0.000013) 40 O ( 0.000000, 0.000000, 0.000003) 41 O ( 0.000000, 0.000000, 0.000655) 42 O ( 0.000000, 0.000000, 0.000289) 43 O ( 0.000000, 0.000000, 0.000309) 44 O ( 0.000000, 0.000000, -0.000145) 45 O ( 0.000000, 0.000000, 0.000105) 46 O ( 0.000000, 0.000000, -0.000190) 47 Ru ( 0.000000, 0.000000, -0.000211) 48 Ru ( 0.000000, 0.000000, 0.000626) 49 Ru ( 0.000000, 0.000000, 0.000042) 50 Ru ( 0.000000, 0.000000, 0.000095) 51 Ru ( 0.000000, 0.000000, -0.000086) 52 Ru ( 0.000000, 0.000000, -0.000687) 53 Ru ( 0.000000, 0.000000, 0.000024) 54 Ru ( 0.000000, 0.000000, 0.001296) 55 Ru ( 0.000000, 0.000000, -0.000406) 56 Ru ( 0.000000, 0.000000, 0.000028) 57 Ru ( 0.000000, 0.000000, -0.000036) 58 Ru ( 0.000000, 0.000000, 0.000051) 59 Ru ( 0.000000, 0.000000, -0.000343) 60 Ru ( 0.000000, 0.000000, -0.000836) 61 Ru ( 0.000000, 0.000000, 0.000361) 62 Ru ( 0.000000, 0.000000, -0.000032) 63 Ru ( 0.000000, 0.000000, -0.001799) 64 Ru ( 0.000000, 0.000000, 0.000169) 65 Ru ( 0.000000, 0.000000, -0.000004) 66 Ru ( 0.000000, 0.000000, -0.000384) 67 Ru ( 0.000000, 0.000000, -0.001102) 68 Ru ( 0.000000, 0.000000, 0.001815) 69 O ( 0.000000, 0.000000, -0.000092) 70 O ( 0.000000, 0.000000, -0.000072) 71 Ni ( 0.000000, 0.000000, 0.007557) 72 Ni ( 0.000000, 0.000000, 0.004284) 73 O ( 0.000000, 0.000000, 0.000132) 74 O ( 0.000000, 0.000000, -0.000017) 75 H ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.124039 Potential: -558.129974 External: +0.000000 XC: -395.062198 Entropy (-ST): -0.462122 Local: +24.688367 -------------------------- Free energy: -531.841888 Extrapolated: -531.610827 Dipole-layer corrected work functions: 5.699355, 5.815982 eV Spin contamination: 0.008598 electrons Fermi level: -5.75767 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83176 0.27162 -5.83204 0.27189 0 344 -5.78224 0.20681 -5.78109 0.20500 0 345 -5.73090 0.12309 -5.72976 0.12132 0 346 -5.70672 0.08841 -5.70628 0.08784 1 343 -5.83359 0.27343 -5.83384 0.27368 1 344 -5.80997 0.24667 -5.80788 0.24397 1 345 -5.75937 0.16950 -5.75938 0.16951 1 346 -5.74349 0.14319 -5.74351 0.14322 No gap Forces in eV/Ang: 0 O -0.00206 0.00073 -0.29903 1 O -0.00133 0.02371 0.55657 2 O -0.45377 -0.00000 -0.69106 3 O 0.45250 -0.00228 -0.68911 4 O -0.00700 0.01735 0.02461 5 O 0.00865 0.01662 0.22113 6 O 0.02857 -0.01414 -0.03666 7 O -0.02968 -0.00931 -0.04299 8 O 0.00789 0.00383 -0.06249 9 O 0.02983 -0.01718 0.05604 10 O -0.00281 -0.03751 0.03163 11 O 0.00195 -0.03399 0.02825 12 O 0.03141 -0.00656 0.02229 13 O 0.07180 0.03100 -0.02048 14 O -0.00571 -0.01143 -0.34618 15 O -0.00183 -0.02983 0.53638 16 O -0.44012 -0.00709 -0.69350 17 O 0.44095 -0.00458 -0.69363 18 O -0.00230 -0.02795 0.02570 19 O -0.01236 -0.20086 0.46490 20 O -0.01087 0.00298 -0.04202 21 O 0.01451 -0.00511 -0.04181 22 O 0.00284 0.03628 -0.01947 23 O -0.00416 0.02152 0.02129 24 O -0.03147 0.00537 -0.00879 25 O 0.02828 0.00103 -0.00780 26 O -0.03744 0.02605 -0.13277 27 O -0.02331 0.03020 -0.00428 28 O 0.00064 0.01717 0.02513 29 O -0.00169 -0.00886 -0.35538 30 O -0.00371 -0.00400 0.62454 31 O -0.44711 0.00620 -0.67715 32 O 0.44766 0.00474 -0.67678 33 O 0.00001 0.02236 0.00278 34 O -0.01883 0.07994 0.51773 35 O -0.02256 -0.00028 -0.01583 36 O 0.02096 -0.00163 -0.02057 37 O -0.00354 0.04687 -0.07450 38 O -0.00339 -0.00225 -0.00404 39 O 0.01383 -0.00409 -0.00690 40 O -0.03328 0.00468 -0.00440 41 O 0.00015 0.06884 -0.16434 42 O 0.01716 0.01567 0.00087 43 O 0.00735 0.04422 0.00193 44 O -0.00044 0.02745 1.41216 45 O -0.00321 -0.01595 1.42559 46 O 0.00088 -0.00363 1.34492 47 Ru -0.00069 -0.00214 1.66785 48 Ru 0.00076 -0.01036 -2.39043 49 Ru 0.00114 0.01206 0.24048 50 Ru 0.00688 0.11619 -0.32079 51 Ru 0.00105 -0.02956 0.01999 52 Ru 0.00146 -0.00047 -0.00099 53 Ru -0.00074 -0.03658 0.05864 54 Ru 0.00554 -0.01572 0.00527 55 Ru 0.00038 0.00052 1.70050 56 Ru 0.00176 0.11716 -2.35617 57 Ru -0.00167 0.00606 0.20695 58 Ru 0.01924 -0.00437 -0.37460 59 Ru -0.00272 0.00273 -0.00468 60 Ru -0.00128 -0.00454 0.00020 61 Ru -0.00177 0.01852 0.04639 62 Ru 0.00037 0.00527 1.68936 63 Ru 0.00070 -0.10478 -2.35743 64 Ru 0.00674 -0.03628 0.26637 65 Ru 0.00907 -0.07338 -0.35529 66 Ru 0.00021 0.03668 0.01516 67 Ru 0.00071 -0.01495 0.00567 68 Ru -0.00274 0.00681 0.08507 69 O -0.00263 0.00256 0.01743 70 O -0.01692 -0.03179 -0.01437 71 Ni 0.00215 0.00049 -0.01186 72 Ni 0.00644 -0.02671 0.01125 73 O -0.10601 0.02331 -0.02774 74 O 0.12359 -0.02842 0.11450 75 H -0.03150 0.04438 0.03791 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.193829 -0.002414 20.173359 ( 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 0.022988 -0.061924 23.374664 ( 0.0000, 0.0000, 0.0000) 9 O 3.195196 -0.024392 22.752299 ( 0.0000, 0.0000, 0.0000) 10 O 1.245972 1.539526 21.427147 ( 0.0000, 0.0000, 0.0000) 11 O 5.148314 1.539795 21.432162 ( 0.0000, 0.0000, 0.0000) 12 O 0.017833 -0.041485 25.733969 ( 0.0000, 0.0000, 0.0000) 13 O 4.455177 1.536909 24.621726 ( 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 3.199989 3.101798 20.165300 ( 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 0.021880 3.036750 23.383063 ( 0.0000, 0.0000, 0.0000) 23 O 3.189413 3.098897 22.770464 ( 0.0000, 0.0000, 0.0000) 24 O 1.241341 4.642526 21.419224 ( 0.0000, 0.0000, 0.0000) 25 O 5.154888 4.644109 21.424022 ( 0.0000, 0.0000, 0.0000) 26 O -0.199755 3.142178 25.874428 ( 0.0000, 0.0000, 0.0000) 27 O 4.418648 4.741784 24.624235 ( 0.0000, 0.0000, 0.0000) 28 O 2.006876 4.733408 24.729487 ( 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 3.198835 6.215914 20.173699 ( 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 0.031236 6.230955 23.328597 ( 0.0000, 0.0000, 0.0000) 38 O 3.193379 6.206387 22.542548 ( 0.0000, 0.0000, 0.0000) 39 O 1.240285 7.775396 21.409441 ( 0.0000, 0.0000, 0.0000) 40 O 5.150040 7.773845 21.415862 ( 0.0000, 0.0000, 0.0000) 41 O -0.013846 6.267567 25.836959 ( 0.0000, 0.0000, 0.0000) 42 O 4.439838 7.732245 24.668600 ( 0.0000, 0.0000, 0.0000) 43 O 1.996292 7.738853 24.712203 ( 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 -0.004088 0.007429 21.405597 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196676 1.550673 21.476092 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.221538 -0.027439 24.870132 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028212 1.504437 24.616997 ( 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 0.001926 3.104851 21.456106 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198931 4.622597 21.444238 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226782 3.226351 24.861860 ( 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 0.001162 6.192570 21.427140 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193624 7.791952 21.443342 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.019917 7.666043 24.742784 ( 0.0000, 0.0000, 0.0000) 69 O 3.329670 3.041682 26.550201 ( 0.0000, 0.0000, 0.0000) 70 O 3.232152 0.026509 26.567142 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210746 6.233014 24.523605 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.019212 4.689569 24.637476 ( 0.0000, 0.0000, 1.1000) 73 O 1.973462 1.576517 24.696977 ( 0.0000, 0.0000, 0.0000) 74 O 0.450809 3.140027 27.191037 ( 0.0000, 0.0000, 0.0000) 75 H -0.278107 3.499423 27.746713 ( 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 13:48:04 -1.73 +inf -531.915370 3 1 +0.0247 iter: 2 13:49:03 -2.53 -2.48 -532.184342 3 1 +0.0289 iter: 3 13:50:02 -3.00 -2.18 -532.241321 3 1 +0.0189 iter: 4 13:51:01 -3.35 -2.22 -531.622698 3 1 +0.0305 iter: 5 13:52:01 -3.62 -2.71 -531.578181 3 1 +0.0334 iter: 6 13:53:00 -3.96 -2.90 -531.564026 3 1 +0.0381 iter: 7 13:53:59 -4.14 -3.02 -531.576573 3 1 +0.0268 iter: 8 13:54:58 -4.20 -2.83 -531.559599 2 1 +0.0273 iter: 9 13:55:57 -4.60 -2.91 -531.550694 3 1 +0.0331 iter: 10 13:56:56 -4.75 -3.17 -531.548096 2 1 +0.0382 iter: 11 13:57:55 -4.66 -3.22 -531.546600 3 1 +0.0206 iter: 12 13:58:54 -4.62 -3.29 -531.546144 2 1 +0.0171 iter: 13 13:59:53 -4.98 -3.17 -531.547978 2 1 +0.0223 iter: 14 14:00:53 -4.96 -3.23 -531.544322 2 1 +0.0249 iter: 15 14:01:52 -4.66 -3.44 -531.543795 2 1 +0.0201 iter: 16 14:02:51 -4.76 -3.53 -531.543059 2 1 +0.0185 iter: 17 14:03:50 -5.20 -3.47 -531.546728 2 1 +0.0215 iter: 18 14:04:49 -5.30 -3.34 -531.542888 2 1 +0.0239 iter: 19 14:05:48 -5.10 -3.69 -531.542908 2 1 +0.0198 iter: 20 14:06:47 -5.28 -3.74 -531.542472 2 1 +0.0210 iter: 21 14:07:46 -5.69 -3.72 -531.543611 2 1 +0.0224 iter: 22 14:08:45 -5.98 -3.62 -531.542526 2 1 +0.0266 iter: 23 14:09:45 -5.87 -3.81 -531.542577 2 1 +0.0157 iter: 24 14:10:44 -5.96 -3.85 -531.542385 2 1 +0.0172 iter: 25 14:11:43 -6.28 -3.84 -531.543123 2 1 +0.0190 iter: 26 14:12:42 -6.44 -3.72 -531.542364 2 1 +0.0183 iter: 27 14:13:41 -6.23 -3.89 -531.542389 2 1 +0.0204 iter: 28 14:14:40 -6.07 -3.96 -531.542190 2 1 +0.0140 iter: 29 14:15:40 -6.15 -3.96 -531.542843 2 1 +0.0130 iter: 30 14:16:39 -6.39 -3.82 -531.542117 2 1 +0.0139 iter: 31 14:17:38 -6.20 -4.04 -531.542143 2 1 +0.0147 Converged after 31 iterations. Dipole moment: (-57.467843, -38.446783, -0.036961) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.012377) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000018) 1 O ( 0.000000, 0.000000, 0.000006) 2 O ( 0.000000, 0.000000, -0.000020) 3 O ( 0.000000, 0.000000, -0.000018) 4 O ( 0.000000, 0.000000, -0.000028) 5 O ( 0.000000, 0.000000, 0.000029) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, -0.000058) 9 O ( 0.000000, 0.000000, -0.000083) 10 O ( 0.000000, 0.000000, -0.000015) 11 O ( 0.000000, 0.000000, -0.000006) 12 O ( 0.000000, 0.000000, 0.000624) 13 O ( 0.000000, 0.000000, 0.000091) 14 O ( 0.000000, 0.000000, -0.000020) 15 O ( 0.000000, 0.000000, -0.000004) 16 O ( 0.000000, 0.000000, -0.000021) 17 O ( 0.000000, 0.000000, -0.000021) 18 O ( 0.000000, 0.000000, -0.000022) 19 O ( 0.000000, 0.000000, 0.000022) 20 O ( 0.000000, 0.000000, 0.000007) 21 O ( 0.000000, 0.000000, 0.000002) 22 O ( 0.000000, 0.000000, 0.000168) 23 O ( 0.000000, 0.000000, -0.000034) 24 O ( 0.000000, 0.000000, 0.000013) 25 O ( 0.000000, 0.000000, 0.000016) 26 O ( 0.000000, 0.000000, 0.000094) 27 O ( 0.000000, 0.000000, 0.000117) 28 O ( 0.000000, 0.000000, 0.000154) 29 O ( 0.000000, 0.000000, -0.000006) 30 O ( 0.000000, 0.000000, -0.000007) 31 O ( 0.000000, 0.000000, -0.000010) 32 O ( 0.000000, 0.000000, -0.000011) 33 O ( 0.000000, 0.000000, -0.000008) 34 O ( 0.000000, 0.000000, -0.000005) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000150) 38 O ( 0.000000, 0.000000, 0.000179) 39 O ( 0.000000, 0.000000, 0.000004) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000841) 42 O ( 0.000000, 0.000000, 0.000168) 43 O ( 0.000000, 0.000000, 0.000187) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000019) 46 O ( 0.000000, 0.000000, -0.000041) 47 Ru ( 0.000000, 0.000000, -0.000083) 48 Ru ( 0.000000, 0.000000, 0.000238) 49 Ru ( 0.000000, 0.000000, 0.000100) 50 Ru ( 0.000000, 0.000000, -0.000038) 51 Ru ( 0.000000, 0.000000, -0.000313) 52 Ru ( 0.000000, 0.000000, -0.000350) 53 Ru ( 0.000000, 0.000000, 0.000059) 54 Ru ( 0.000000, 0.000000, 0.001322) 55 Ru ( 0.000000, 0.000000, -0.000420) 56 Ru ( 0.000000, 0.000000, -0.000054) 57 Ru ( 0.000000, 0.000000, -0.000042) 58 Ru ( 0.000000, 0.000000, 0.000100) 59 Ru ( 0.000000, 0.000000, 0.000128) 60 Ru ( 0.000000, 0.000000, -0.000463) 61 Ru ( 0.000000, 0.000000, 0.000223) 62 Ru ( 0.000000, 0.000000, -0.000227) 63 Ru ( 0.000000, 0.000000, -0.000236) 64 Ru ( 0.000000, 0.000000, 0.000111) 65 Ru ( 0.000000, 0.000000, 0.000077) 66 Ru ( 0.000000, 0.000000, -0.000277) 67 Ru ( 0.000000, 0.000000, -0.000462) 68 Ru ( 0.000000, 0.000000, 0.003556) 69 O ( 0.000000, 0.000000, -0.000010) 70 O ( 0.000000, 0.000000, 0.000088) 71 Ni ( 0.000000, 0.000000, 0.003291) 72 Ni ( 0.000000, 0.000000, 0.002340) 73 O ( 0.000000, 0.000000, 0.000083) 74 O ( 0.000000, 0.000000, 0.000009) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +398.571836 Potential: -559.498707 External: +0.000000 XC: -395.125988 Entropy (-ST): -0.463897 Local: +24.742665 -------------------------- Free energy: -531.774091 Extrapolated: -531.542143 Dipole-layer corrected work functions: 5.699603, 5.811740 eV Spin contamination: 0.004104 electrons Fermi level: -5.75567 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83052 0.27237 -5.83044 0.27229 0 344 -5.77936 0.20542 -5.77825 0.20367 0 345 -5.72755 0.12100 -5.72655 0.11946 0 346 -5.70818 0.09298 -5.70778 0.09244 1 343 -5.83150 0.27334 -5.83144 0.27328 1 344 -5.80242 0.23936 -5.80083 0.23721 1 345 -5.75844 0.17129 -5.75844 0.17128 1 346 -5.74308 0.14579 -5.74296 0.14559 No gap Forces in eV/Ang: 0 O -0.00175 0.00182 -0.30689 1 O -0.00002 0.02249 0.55779 2 O -0.45251 0.00022 -0.69096 3 O 0.45090 -0.00270 -0.68882 4 O 0.01050 0.01358 -0.05494 5 O 0.00445 0.04300 0.18211 6 O 0.03068 -0.02004 -0.03969 7 O -0.03343 -0.01378 -0.04830 8 O 0.02834 0.10786 -0.07968 9 O -0.05345 -0.02665 -0.24604 10 O 0.00551 0.09989 -0.08840 11 O -0.04474 0.13258 -0.06939 12 O -0.07331 -0.01051 0.15593 13 O -0.19314 -0.11160 -0.01231 14 O -0.00699 -0.00991 -0.35150 15 O -0.00134 -0.02574 0.53565 16 O -0.44023 -0.00700 -0.69239 17 O 0.44157 -0.00474 -0.69235 18 O -0.01294 0.03640 -0.00791 19 O -0.01069 -0.21409 0.55083 20 O -0.01498 0.00332 -0.03463 21 O 0.01839 -0.00408 -0.03426 22 O -0.00328 0.02508 0.03746 23 O 0.02873 -0.02125 -0.15107 24 O 0.15473 -0.02257 0.01238 25 O -0.11591 -0.04416 0.01594 26 O 0.39108 0.17818 0.93106 27 O -0.01952 0.00476 0.02512 28 O 0.07941 -0.11323 0.01187 29 O -0.00191 -0.01233 -0.35409 30 O -0.00429 -0.00495 0.62569 31 O -0.44691 0.00638 -0.67570 32 O 0.44749 0.00531 -0.67469 33 O -0.00091 -0.10254 -0.12620 34 O -0.01580 0.06243 0.50092 35 O -0.02715 0.00458 -0.01434 36 O 0.02495 0.00069 -0.02122 37 O 0.00839 -0.19289 0.33336 38 O -0.01687 0.05974 0.11645 39 O -0.16828 0.02614 -0.12099 40 O 0.23640 -0.00365 -0.09601 41 O -0.02120 -0.51370 1.07463 42 O -0.28234 0.03923 0.02349 43 O 0.07025 -0.23071 -0.03864 44 O -0.00031 0.02626 1.40869 45 O -0.00301 -0.01679 1.42089 46 O 0.00057 -0.00300 1.34112 47 Ru -0.00052 -0.00262 1.67965 48 Ru 0.00004 -0.00896 -2.38672 49 Ru -0.00343 0.01708 0.23550 50 Ru 0.01002 0.13419 -0.32967 51 Ru 0.03856 -0.40910 0.21970 52 Ru 0.01092 -0.01731 0.09834 53 Ru 0.07557 0.31687 0.12326 54 Ru 0.01168 -0.11911 -0.06073 55 Ru 0.00049 0.00089 1.70778 56 Ru 0.00127 0.11773 -2.35186 57 Ru 0.00015 -0.01228 0.19359 58 Ru 0.01970 -0.01785 -0.38735 59 Ru -0.01667 -0.10057 -0.10489 60 Ru 0.00643 0.00528 -0.00075 61 Ru -0.05953 0.02432 0.35470 62 Ru 0.00017 0.00561 1.69538 63 Ru 0.00124 -0.10724 -2.35449 64 Ru 0.00700 -0.02099 0.25529 65 Ru 0.00951 -0.07664 -0.39704 66 Ru -0.04324 0.39585 0.02112 67 Ru -0.02737 -0.00508 0.17991 68 Ru 0.08032 0.68305 -0.86521 69 O 0.00548 -0.00264 -0.29652 70 O 0.00577 0.01825 0.02035 71 Ni -0.02385 -0.10705 -0.12625 72 Ni 0.01128 -0.02783 -0.41586 73 O 0.16542 -0.06360 0.02046 74 O -0.43317 -0.00516 -0.67189 75 H -0.00905 -0.03722 -0.15395 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195653 -0.003548 20.170957 ( 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 0.023569 -0.053588 23.375302 ( 0.0000, 0.0000, 0.0000) 9 O 3.188872 -0.022633 22.740812 ( 0.0000, 0.0000, 0.0000) 10 O 1.246018 1.543233 21.419202 ( 0.0000, 0.0000, 0.0000) 11 O 5.148042 1.542866 21.425500 ( 0.0000, 0.0000, 0.0000) 12 O 0.010011 -0.038155 25.734415 ( 0.0000, 0.0000, 0.0000) 13 O 4.447957 1.535884 24.621460 ( 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 3.199753 3.105830 20.164598 ( 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 0.021499 3.035551 23.381377 ( 0.0000, 0.0000, 0.0000) 23 O 3.192232 3.097361 22.764123 ( 0.0000, 0.0000, 0.0000) 24 O 1.245601 4.643369 21.420601 ( 0.0000, 0.0000, 0.0000) 25 O 5.151915 4.644470 21.425204 ( 0.0000, 0.0000, 0.0000) 26 O -0.187651 3.155736 25.886524 ( 0.0000, 0.0000, 0.0000) 27 O 4.417506 4.740643 24.628474 ( 0.0000, 0.0000, 0.0000) 28 O 2.009045 4.727631 24.726377 ( 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 3.198824 6.212660 20.170313 ( 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 0.032676 6.224602 23.339633 ( 0.0000, 0.0000, 0.0000) 38 O 3.193416 6.209763 22.547224 ( 0.0000, 0.0000, 0.0000) 39 O 1.236468 7.775510 21.405724 ( 0.0000, 0.0000, 0.0000) 40 O 5.156638 7.773471 21.412941 ( 0.0000, 0.0000, 0.0000) 41 O -0.008923 6.265746 25.871539 ( 0.0000, 0.0000, 0.0000) 42 O 4.429477 7.738820 24.670016 ( 0.0000, 0.0000, 0.0000) 43 O 2.000559 7.735360 24.712252 ( 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 -0.001968 0.000582 21.410276 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197109 1.551397 21.476096 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222972 -0.014081 24.884455 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027835 1.506473 24.619209 ( 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 0.001783 3.104569 21.447836 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199526 4.624073 21.444875 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223877 3.226143 24.870110 ( 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 0.000495 6.200441 21.429635 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193103 7.793280 21.447670 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021272 7.672887 24.727341 ( 0.0000, 0.0000, 0.0000) 69 O 3.332506 3.038011 26.550619 ( 0.0000, 0.0000, 0.0000) 70 O 3.235763 0.033865 26.579562 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209535 6.229885 24.516743 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.019942 4.696706 24.627480 ( 0.0000, 0.0000, 1.1000) 73 O 1.979902 1.577201 24.702643 ( 0.0000, 0.0000, 0.0000) 74 O 0.452675 3.139937 27.174415 ( 0.0000, 0.0000, 0.0000) 75 H -0.275192 3.488790 27.734193 ( 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 14:20:08 -1.78 +inf -533.014982 3 1 +0.0148 iter: 2 14:21:06 -2.04 -2.05 -547.851644 3 1 +0.0135 iter: 3 14:22:04 -2.31 -1.54 -531.721133 3 1 +0.0149 iter: 4 14:23:03 -3.04 -2.65 -531.696122 2 1 +0.0171 iter: 5 14:24:01 -3.69 -2.65 -531.664076 3 1 +0.0193 iter: 6 14:24:59 -3.81 -2.80 -531.632436 3 1 +0.0213 iter: 7 14:25:58 -4.01 -3.01 -531.627734 2 1 +0.0232 iter: 8 14:26:56 -4.24 -3.02 -531.624113 2 1 +0.0233 iter: 9 14:27:54 -4.54 -2.96 -531.618686 2 1 +0.0282 iter: 10 14:28:52 -4.60 -3.14 -531.616623 2 1 +0.0163 iter: 11 14:29:51 -4.75 -3.20 -531.618191 2 1 +0.0237 iter: 12 14:30:49 -4.98 -3.16 -531.614820 2 1 +0.0217 iter: 13 14:31:47 -4.97 -3.17 -531.614549 2 1 +0.0243 iter: 14 14:32:46 -4.70 -3.29 -531.612898 2 1 +0.0187 iter: 15 14:33:44 -4.70 -3.38 -531.612976 2 1 +0.0184 iter: 16 14:34:42 -4.86 -3.38 -531.612309 2 1 +0.0212 iter: 17 14:35:41 -5.26 -3.28 -531.611211 2 1 +0.0204 iter: 18 14:36:39 -5.20 -3.57 -531.610485 2 1 +0.0229 iter: 19 14:37:37 -5.07 -3.67 -531.610373 2 1 +0.0169 iter: 20 14:38:36 -5.34 -3.75 -531.610213 2 1 +0.0160 iter: 21 14:39:34 -5.69 -3.50 -531.610823 2 1 +0.0194 iter: 22 14:40:32 -5.83 -3.68 -531.610245 2 1 +0.0167 iter: 23 14:41:30 -5.62 -3.84 -531.610279 2 1 +0.0215 iter: 24 14:42:29 -5.89 -3.85 -531.609918 2 1 +0.0149 iter: 25 14:43:27 -6.39 -3.75 -531.610300 2 1 +0.0207 iter: 26 14:44:25 -6.38 -3.86 -531.610043 2 1 +0.0103 iter: 27 14:45:23 -6.04 -3.90 -531.610036 2 1 +0.0137 iter: 28 14:46:22 -6.07 -3.94 -531.609808 2 1 +0.0042 iter: 29 14:47:20 -6.46 -3.85 -531.610340 2 1 +0.0051 iter: 30 14:48:18 -6.41 -3.89 -531.609941 2 1 +0.0013 iter: 31 14:49:16 -6.04 -4.05 -531.609920 2 1 +0.0005 Converged after 31 iterations. Dipole moment: (-57.821925, -40.492213, -0.038069) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000678) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000010) 1 O ( 0.000000, 0.000000, -0.000017) 2 O ( 0.000000, 0.000000, -0.000021) 3 O ( 0.000000, 0.000000, -0.000021) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, 0.000014) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000051) 9 O ( 0.000000, 0.000000, 0.000008) 10 O ( 0.000000, 0.000000, -0.000009) 11 O ( 0.000000, 0.000000, 0.000004) 12 O ( 0.000000, 0.000000, 0.000171) 13 O ( 0.000000, 0.000000, 0.000058) 14 O ( 0.000000, 0.000000, -0.000023) 15 O ( 0.000000, 0.000000, -0.000009) 16 O ( 0.000000, 0.000000, -0.000030) 17 O ( 0.000000, 0.000000, -0.000031) 18 O ( 0.000000, 0.000000, -0.000016) 19 O ( 0.000000, 0.000000, 0.000005) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000067) 23 O ( 0.000000, 0.000000, -0.000010) 24 O ( 0.000000, 0.000000, -0.000008) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, -0.000006) 27 O ( 0.000000, 0.000000, -0.000017) 28 O ( 0.000000, 0.000000, -0.000024) 29 O ( 0.000000, 0.000000, -0.000014) 30 O ( 0.000000, 0.000000, -0.000027) 31 O ( 0.000000, 0.000000, -0.000016) 32 O ( 0.000000, 0.000000, -0.000015) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000007) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000171) 38 O ( 0.000000, 0.000000, 0.000035) 39 O ( 0.000000, 0.000000, -0.000004) 40 O ( 0.000000, 0.000000, -0.000013) 41 O ( 0.000000, 0.000000, 0.000537) 42 O ( 0.000000, 0.000000, 0.000050) 43 O ( 0.000000, 0.000000, 0.000057) 44 O ( 0.000000, 0.000000, -0.000078) 45 O ( 0.000000, 0.000000, -0.000092) 46 O ( 0.000000, 0.000000, 0.000031) 47 Ru ( 0.000000, 0.000000, -0.000059) 48 Ru ( 0.000000, 0.000000, -0.000620) 49 Ru ( 0.000000, 0.000000, -0.000011) 50 Ru ( 0.000000, 0.000000, 0.000005) 51 Ru ( 0.000000, 0.000000, -0.000211) 52 Ru ( 0.000000, 0.000000, -0.000095) 53 Ru ( 0.000000, 0.000000, -0.000274) 54 Ru ( 0.000000, 0.000000, -0.000005) 55 Ru ( 0.000000, 0.000000, -0.000433) 56 Ru ( 0.000000, 0.000000, -0.000026) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000040) 59 Ru ( 0.000000, 0.000000, -0.000024) 60 Ru ( 0.000000, 0.000000, -0.000116) 61 Ru ( 0.000000, 0.000000, -0.000033) 62 Ru ( 0.000000, 0.000000, -0.000348) 63 Ru ( 0.000000, 0.000000, 0.000110) 64 Ru ( 0.000000, 0.000000, 0.000032) 65 Ru ( 0.000000, 0.000000, 0.000007) 66 Ru ( 0.000000, 0.000000, -0.000338) 67 Ru ( 0.000000, 0.000000, 0.000146) 68 Ru ( 0.000000, 0.000000, 0.002350) 69 O ( 0.000000, 0.000000, 0.000044) 70 O ( 0.000000, 0.000000, -0.000150) 71 Ni ( 0.000000, 0.000000, -0.000062) 72 Ni ( 0.000000, 0.000000, 0.000089) 73 O ( 0.000000, 0.000000, 0.000062) 74 O ( 0.000000, 0.000000, -0.000025) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +396.728386 Potential: -557.778505 External: +0.000000 XC: -395.037992 Entropy (-ST): -0.462728 Local: +24.709554 -------------------------- Free energy: -531.841284 Extrapolated: -531.609920 Dipole-layer corrected work functions: 5.699736, 5.815234 eV Spin contamination: 0.004940 electrons Fermi level: -5.75749 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83127 0.27131 -5.83135 0.27139 0 344 -5.78173 0.20630 -5.78152 0.20597 0 345 -5.73037 0.12255 -5.73018 0.12226 0 346 -5.70682 0.08878 -5.70686 0.08883 1 343 -5.83297 0.27301 -5.83312 0.27315 1 344 -5.80883 0.24543 -5.80879 0.24539 1 345 -5.75873 0.16874 -5.75888 0.16899 1 346 -5.74320 0.14302 -5.74331 0.14319 No gap Forces in eV/Ang: 0 O -0.00206 0.00185 -0.30215 1 O -0.00115 0.02372 0.55372 2 O -0.45371 -0.00003 -0.69133 3 O 0.45245 -0.00240 -0.68936 4 O -0.00703 0.01290 0.02217 5 O 0.00862 0.01654 0.21625 6 O 0.02967 -0.01502 -0.03709 7 O -0.03099 -0.00977 -0.04387 8 O 0.00361 0.00236 -0.04693 9 O 0.02423 -0.02200 0.05003 10 O -0.00250 -0.02794 0.01780 11 O 0.00194 -0.02285 0.01571 12 O 0.01663 0.00436 0.01578 13 O 0.03152 0.01113 -0.01079 14 O -0.00619 -0.01244 -0.34947 15 O -0.00190 -0.02943 0.53345 16 O -0.44053 -0.00715 -0.69389 17 O 0.44138 -0.00460 -0.69405 18 O -0.00220 -0.01700 0.02053 19 O -0.01272 -0.20411 0.46921 20 O -0.01218 0.00289 -0.03945 21 O 0.01572 -0.00520 -0.03931 22 O 0.00812 0.02182 -0.02609 23 O -0.00530 0.02158 0.01742 24 O -0.01106 0.00308 -0.00770 25 O 0.01098 -0.00400 -0.00981 26 O -0.02370 0.04184 -0.05924 27 O -0.02538 0.02095 0.00466 28 O 0.00216 0.00520 0.03319 29 O -0.00188 -0.00915 -0.35706 30 O -0.00376 -0.00412 0.62223 31 O -0.44723 0.00633 -0.67737 32 O 0.44780 0.00488 -0.67691 33 O -0.00100 0.01562 -0.01222 34 O -0.01863 0.08179 0.51285 35 O -0.02136 0.00054 -0.01493 36 O 0.01983 -0.00135 -0.01980 37 O 0.00439 0.05815 -0.05959 38 O -0.00661 -0.00319 -0.01081 39 O -0.00132 0.00136 -0.02093 40 O -0.01172 0.00708 -0.01623 41 O 0.01218 0.02120 -0.04779 42 O -0.01430 0.02377 0.00489 43 O 0.02525 0.02011 -0.00534 44 O -0.00041 0.02736 1.40651 45 O -0.00324 -0.01586 1.41975 46 O 0.00086 -0.00370 1.33750 47 Ru -0.00067 -0.00203 1.67738 48 Ru 0.00065 -0.01021 -2.39462 49 Ru 0.00020 0.01381 0.23695 50 Ru 0.00732 0.11805 -0.32763 51 Ru 0.00417 -0.04240 0.03187 52 Ru 0.00057 -0.00089 0.00215 53 Ru 0.00271 0.00534 0.03978 54 Ru 0.00593 -0.00785 0.00775 55 Ru 0.00043 0.00063 1.70875 56 Ru 0.00172 0.11734 -2.36073 57 Ru -0.00144 0.00426 0.20401 58 Ru 0.01949 -0.00422 -0.38219 59 Ru -0.00204 -0.00600 -0.00683 60 Ru -0.00063 0.00150 -0.00031 61 Ru -0.01555 0.01111 0.03896 62 Ru 0.00031 0.00496 1.69846 63 Ru 0.00073 -0.10517 -2.36191 64 Ru 0.00669 -0.03586 0.25961 65 Ru 0.00906 -0.07517 -0.36378 66 Ru -0.00198 0.05310 0.02644 67 Ru 0.00053 -0.01613 0.01313 68 Ru -0.00283 0.01170 0.01184 69 O -0.00474 0.00176 -0.00014 70 O -0.01341 -0.02052 -0.00860 71 Ni -0.00006 -0.01220 -0.01597 72 Ni 0.00749 -0.00613 -0.01902 73 O -0.05844 0.01810 -0.00433 74 O 0.09603 -0.01548 0.12387 75 H 0.01596 0.01321 -0.01427 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195532 -0.003396 20.171207 ( 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 0.023616 -0.053769 23.374924 ( 0.0000, 0.0000, 0.0000) 9 O 3.189287 -0.022928 22.741288 ( 0.0000, 0.0000, 0.0000) 10 O 1.245992 1.542962 21.419575 ( 0.0000, 0.0000, 0.0000) 11 O 5.148041 1.542703 21.425819 ( 0.0000, 0.0000, 0.0000) 12 O 0.010390 -0.038143 25.734578 ( 0.0000, 0.0000, 0.0000) 13 O 4.448204 1.535831 24.621463 ( 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 3.199734 3.105581 20.164832 ( 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 0.021603 3.035789 23.381208 ( 0.0000, 0.0000, 0.0000) 23 O 3.192105 3.097570 22.764295 ( 0.0000, 0.0000, 0.0000) 24 O 1.245494 4.643303 21.420462 ( 0.0000, 0.0000, 0.0000) 25 O 5.151997 4.644354 21.425046 ( 0.0000, 0.0000, 0.0000) 26 O -0.188014 3.155539 25.886405 ( 0.0000, 0.0000, 0.0000) 27 O 4.417279 4.740852 24.628361 ( 0.0000, 0.0000, 0.0000) 28 O 2.009048 4.727693 24.726835 ( 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 3.198810 6.212789 20.170208 ( 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 0.032676 6.225210 23.338953 ( 0.0000, 0.0000, 0.0000) 38 O 3.193339 6.209694 22.547158 ( 0.0000, 0.0000, 0.0000) 39 O 1.236431 7.775535 21.405601 ( 0.0000, 0.0000, 0.0000) 40 O 5.156541 7.773515 21.412841 ( 0.0000, 0.0000, 0.0000) 41 O -0.009002 6.265804 25.870453 ( 0.0000, 0.0000, 0.0000) 42 O 4.429589 7.739005 24.670051 ( 0.0000, 0.0000, 0.0000) 43 O 2.000592 7.735552 24.712188 ( 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 -0.002048 0.000558 21.410301 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197099 1.551332 21.476173 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222941 -0.014738 24.883880 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027935 1.506343 24.619051 ( 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 0.001769 3.104482 21.448247 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199485 4.623939 21.444830 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223808 3.226247 24.869928 ( 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 0.000508 6.200514 21.429736 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193134 7.793135 21.447622 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021190 7.672643 24.728038 ( 0.0000, 0.0000, 0.0000) 69 O 3.332389 3.038162 26.550593 ( 0.0000, 0.0000, 0.0000) 70 O 3.235533 0.033404 26.579130 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209574 6.229882 24.516969 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.019982 4.696287 24.627629 ( 0.0000, 0.0000, 1.1000) 73 O 1.979405 1.577277 24.702513 ( 0.0000, 0.0000, 0.0000) 74 O 0.452949 3.139909 27.175728 ( 0.0000, 0.0000, 0.0000) 75 H -0.275063 3.489267 27.734392 ( 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 14:51:47 -4.20 +inf -531.638748 2 1 -0.0002 iter: 2 14:52:45 -3.88 -2.91 -532.053864 3 1 +0.0004 iter: 3 14:53:44 -3.99 -2.25 -531.611205 3 1 -0.0009 iter: 4 14:54:42 -4.82 -3.67 -531.611189 2 1 -0.0018 iter: 5 14:55:40 -5.16 -3.66 -531.609298 2 1 +0.0022 iter: 6 14:56:38 -5.30 -3.87 -531.609525 2 1 +0.0032 iter: 7 14:57:37 -5.59 -4.21 -531.609273 2 1 +0.0031 iter: 8 14:58:35 -6.00 -4.17 -531.609500 2 1 +0.0047 iter: 9 14:59:33 -6.65 -4.40 -531.609439 2 1 +0.0042 Converged after 9 iterations. Dipole moment: (-57.832086, -40.389391, -0.037910) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.003155) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000016) 1 O ( 0.000000, 0.000000, 0.000008) 2 O ( 0.000000, 0.000000, -0.000020) 3 O ( 0.000000, 0.000000, -0.000020) 4 O ( 0.000000, 0.000000, 0.000006) 5 O ( 0.000000, 0.000000, 0.000029) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000083) 9 O ( 0.000000, 0.000000, -0.000024) 10 O ( 0.000000, 0.000000, -0.000009) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000242) 13 O ( 0.000000, 0.000000, 0.000050) 14 O ( 0.000000, 0.000000, -0.000034) 15 O ( 0.000000, 0.000000, 0.000009) 16 O ( 0.000000, 0.000000, -0.000028) 17 O ( 0.000000, 0.000000, -0.000028) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000007) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000005) 23 O ( 0.000000, 0.000000, -0.000007) 24 O ( 0.000000, 0.000000, -0.000009) 25 O ( 0.000000, 0.000000, -0.000003) 26 O ( 0.000000, 0.000000, -0.000005) 27 O ( 0.000000, 0.000000, -0.000014) 28 O ( 0.000000, 0.000000, -0.000008) 29 O ( 0.000000, 0.000000, -0.000019) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000016) 32 O ( 0.000000, 0.000000, -0.000015) 33 O ( 0.000000, 0.000000, 0.000008) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000092) 38 O ( 0.000000, 0.000000, 0.000005) 39 O ( 0.000000, 0.000000, -0.000005) 40 O ( 0.000000, 0.000000, -0.000009) 41 O ( 0.000000, 0.000000, 0.000704) 42 O ( 0.000000, 0.000000, 0.000028) 43 O ( 0.000000, 0.000000, 0.000037) 44 O ( 0.000000, 0.000000, 0.000041) 45 O ( 0.000000, 0.000000, 0.000021) 46 O ( 0.000000, 0.000000, 0.000099) 47 Ru ( 0.000000, 0.000000, -0.000121) 48 Ru ( 0.000000, 0.000000, -0.000029) 49 Ru ( 0.000000, 0.000000, -0.000018) 50 Ru ( 0.000000, 0.000000, -0.000017) 51 Ru ( 0.000000, 0.000000, -0.000230) 52 Ru ( 0.000000, 0.000000, -0.000067) 53 Ru ( 0.000000, 0.000000, -0.000102) 54 Ru ( 0.000000, 0.000000, 0.000084) 55 Ru ( 0.000000, 0.000000, -0.000426) 56 Ru ( 0.000000, 0.000000, 0.000310) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000057) 59 Ru ( 0.000000, 0.000000, 0.000047) 60 Ru ( 0.000000, 0.000000, -0.000145) 61 Ru ( 0.000000, 0.000000, -0.000037) 62 Ru ( 0.000000, 0.000000, -0.000345) 63 Ru ( 0.000000, 0.000000, 0.000419) 64 Ru ( 0.000000, 0.000000, -0.000027) 65 Ru ( 0.000000, 0.000000, 0.000049) 66 Ru ( 0.000000, 0.000000, -0.000320) 67 Ru ( 0.000000, 0.000000, 0.000163) 68 Ru ( 0.000000, 0.000000, 0.002694) 69 O ( 0.000000, 0.000000, 0.000047) 70 O ( 0.000000, 0.000000, -0.000011) 71 Ni ( 0.000000, 0.000000, -0.000386) 72 Ni ( 0.000000, 0.000000, -0.000113) 73 O ( 0.000000, 0.000000, 0.000051) 74 O ( 0.000000, 0.000000, -0.000010) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.204034 Potential: -558.245026 External: +0.000000 XC: -395.053983 Entropy (-ST): -0.462502 Local: +24.716787 -------------------------- Free energy: -531.840689 Extrapolated: -531.609439 Dipole-layer corrected work functions: 5.699546, 5.814563 eV Spin contamination: 0.003547 electrons Fermi level: -5.75705 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83113 0.27160 -5.83088 0.27135 0 344 -5.78123 0.20619 -5.78086 0.20561 0 345 -5.72989 0.12248 -5.72956 0.12197 0 346 -5.70647 0.08888 -5.70640 0.08879 1 343 -5.83287 0.27333 -5.83265 0.27312 1 344 -5.80849 0.24555 -5.80834 0.24536 1 345 -5.75840 0.16891 -5.75848 0.16904 1 346 -5.74291 0.14325 -5.74281 0.14308 No gap Forces in eV/Ang: 0 O -0.00232 0.00227 -0.30338 1 O -0.00113 0.02368 0.55456 2 O -0.45537 -0.00002 -0.69035 3 O 0.45406 -0.00241 -0.68841 4 O -0.00110 0.01348 0.00530 5 O 0.00736 0.01805 0.20139 6 O 0.02923 -0.01552 -0.03731 7 O -0.03062 -0.01013 -0.04437 8 O 0.01082 0.01372 -0.05366 9 O 0.00708 -0.02488 -0.04983 10 O 0.00263 0.00438 -0.00293 11 O -0.01276 0.01713 0.00027 12 O -0.00050 0.01797 0.03309 13 O -0.01685 -0.02218 -0.01352 14 O -0.00614 -0.01172 -0.35113 15 O -0.00170 -0.02916 0.53535 16 O -0.44207 -0.00703 -0.69252 17 O 0.44298 -0.00450 -0.69260 18 O -0.00429 -0.00017 0.01972 19 O -0.01181 -0.20441 0.49427 20 O -0.01113 0.00304 -0.04154 21 O 0.01469 -0.00503 -0.04139 22 O 0.00025 0.03062 -0.00741 23 O 0.00584 0.01202 -0.03837 24 O 0.02926 -0.00913 -0.00208 25 O -0.02174 -0.01670 -0.00142 26 O 0.10580 0.06408 0.16065 27 O -0.03061 0.03932 0.00185 28 O 0.02214 -0.01572 0.01911 29 O -0.00160 -0.01076 -0.35826 30 O -0.00377 -0.00404 0.62038 31 O -0.44894 0.00623 -0.67602 32 O 0.44948 0.00479 -0.67552 33 O -0.00062 -0.01678 -0.03940 34 O -0.01867 0.07994 0.50740 35 O -0.02296 0.00085 -0.01622 36 O 0.02135 -0.00111 -0.02155 37 O -0.00101 -0.02057 0.03499 38 O -0.00436 0.02246 0.04167 39 O -0.04524 0.00327 -0.03513 40 O 0.05003 -0.00464 -0.02565 41 O 0.01294 -0.04020 0.15167 42 O -0.05788 0.04017 0.00810 43 O 0.01243 -0.03408 -0.01066 44 O -0.00044 0.02775 1.41637 45 O -0.00316 -0.01631 1.42945 46 O 0.00079 -0.00378 1.34878 47 Ru -0.00068 -0.00238 1.67438 48 Ru 0.00067 -0.01019 -2.39289 49 Ru 0.00070 0.01445 0.24248 50 Ru 0.00740 0.11556 -0.32377 51 Ru 0.00478 -0.05910 0.02999 52 Ru 0.00399 -0.00409 0.01714 53 Ru 0.01741 0.02997 0.04161 54 Ru -0.00012 -0.02395 -0.02286 55 Ru 0.00045 0.00069 1.70570 56 Ru 0.00167 0.11787 -2.35861 57 Ru -0.00159 0.00250 0.20571 58 Ru 0.01943 -0.00164 -0.37937 59 Ru -0.00524 -0.01735 -0.02419 60 Ru 0.00013 -0.01036 -0.00285 61 Ru -0.01193 0.01632 0.06809 62 Ru 0.00033 0.00531 1.69554 63 Ru 0.00085 -0.10578 -2.35989 64 Ru 0.00684 -0.03511 0.26487 65 Ru 0.00891 -0.07491 -0.36880 66 Ru -0.00638 0.06652 -0.00757 67 Ru -0.00543 0.00621 0.02663 68 Ru 0.01304 0.08841 -0.07472 69 O 0.01151 -0.00057 -0.03428 70 O -0.00994 -0.02524 0.00489 71 Ni -0.00694 -0.01143 -0.02492 72 Ni 0.00688 -0.01688 -0.05714 73 O -0.01434 0.00568 0.00181 74 O -0.08518 0.01620 -0.10616 75 H -0.01616 0.02231 -0.01206 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195476 -0.003188 20.171416 ( 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 0.023765 -0.053333 23.374135 ( 0.0000, 0.0000, 0.0000) 9 O 3.189517 -0.023321 22.741049 ( 0.0000, 0.0000, 0.0000) 10 O 1.245979 1.542797 21.419579 ( 0.0000, 0.0000, 0.0000) 11 O 5.147974 1.542699 21.425836 ( 0.0000, 0.0000, 0.0000) 12 O 0.010406 -0.037813 25.735057 ( 0.0000, 0.0000, 0.0000) 13 O 4.448073 1.535618 24.621388 ( 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 3.199677 3.105462 20.165195 ( 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 0.021731 3.036210 23.380778 ( 0.0000, 0.0000, 0.0000) 23 O 3.192128 3.097828 22.763986 ( 0.0000, 0.0000, 0.0000) 24 O 1.245722 4.643250 21.420330 ( 0.0000, 0.0000, 0.0000) 25 O 5.151840 4.644169 21.424875 ( 0.0000, 0.0000, 0.0000) 26 O -0.187392 3.156385 25.887297 ( 0.0000, 0.0000, 0.0000) 27 O 4.416729 4.741202 24.628512 ( 0.0000, 0.0000, 0.0000) 28 O 2.009251 4.727324 24.727369 ( 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 3.198785 6.212724 20.169685 ( 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 0.032766 6.225620 23.338703 ( 0.0000, 0.0000, 0.0000) 38 O 3.193223 6.209915 22.547491 ( 0.0000, 0.0000, 0.0000) 39 O 1.235973 7.775549 21.405050 ( 0.0000, 0.0000, 0.0000) 40 O 5.156976 7.773505 21.412423 ( 0.0000, 0.0000, 0.0000) 41 O -0.008663 6.265901 25.871501 ( 0.0000, 0.0000, 0.0000) 42 O 4.428884 7.739994 24.670235 ( 0.0000, 0.0000, 0.0000) 43 O 2.000987 7.735601 24.712077 ( 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 -0.002003 0.000005 21.410634 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197129 1.551275 21.476285 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223054 -0.014638 24.884173 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028028 1.506258 24.618917 ( 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 0.001722 3.104312 21.448157 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199471 4.623812 21.444777 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223464 3.226394 24.870295 ( 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 0.000468 6.201256 21.430007 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193130 7.793073 21.447862 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021193 7.672804 24.727978 ( 0.0000, 0.0000, 0.0000) 69 O 3.332488 3.038098 26.550632 ( 0.0000, 0.0000, 0.0000) 70 O 3.235400 0.033132 26.579445 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209514 6.229639 24.516703 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020113 4.696126 24.627085 ( 0.0000, 0.0000, 1.1000) 73 O 1.979004 1.577470 24.702733 ( 0.0000, 0.0000, 0.0000) 74 O 0.453293 3.139950 27.176335 ( 0.0000, 0.0000, 0.0000) 75 H -0.274717 3.489316 27.733807 ( 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 15:02:04 -4.36 +inf -531.621737 3 1 +0.0054 iter: 2 15:03:02 -4.31 -3.14 -531.744943 3 1 +0.0073 iter: 3 15:04:00 -4.45 -2.51 -531.610786 3 1 +0.0054 iter: 4 15:04:59 -5.18 -3.70 -531.610236 2 1 +0.0038 iter: 5 15:05:57 -5.49 -3.95 -531.610052 2 1 +0.0038 iter: 6 15:06:56 -6.03 -4.20 -531.609746 2 1 +0.0044 Converged after 6 iterations. Dipole moment: (-57.884826, -40.397362, -0.037042) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.003545) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000028) 1 O ( 0.000000, 0.000000, 0.000017) 2 O ( 0.000000, 0.000000, -0.000025) 3 O ( 0.000000, 0.000000, -0.000023) 4 O ( 0.000000, 0.000000, 0.000015) 5 O ( 0.000000, 0.000000, 0.000048) 6 O ( 0.000000, 0.000000, -0.000003) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000130) 9 O ( 0.000000, 0.000000, -0.000051) 10 O ( 0.000000, 0.000000, -0.000010) 11 O ( 0.000000, 0.000000, -0.000005) 12 O ( 0.000000, 0.000000, 0.000318) 13 O ( 0.000000, 0.000000, 0.000052) 14 O ( 0.000000, 0.000000, -0.000052) 15 O ( 0.000000, 0.000000, 0.000011) 16 O ( 0.000000, 0.000000, -0.000030) 17 O ( 0.000000, 0.000000, -0.000031) 18 O ( 0.000000, 0.000000, 0.000018) 19 O ( 0.000000, 0.000000, 0.000008) 20 O ( 0.000000, 0.000000, 0.000002) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000041) 23 O ( 0.000000, 0.000000, -0.000006) 24 O ( 0.000000, 0.000000, -0.000012) 25 O ( 0.000000, 0.000000, -0.000007) 26 O ( 0.000000, 0.000000, -0.000006) 27 O ( 0.000000, 0.000000, -0.000023) 28 O ( 0.000000, 0.000000, -0.000012) 29 O ( 0.000000, 0.000000, -0.000031) 30 O ( 0.000000, 0.000000, 0.000007) 31 O ( 0.000000, 0.000000, -0.000021) 32 O ( 0.000000, 0.000000, -0.000021) 33 O ( 0.000000, 0.000000, 0.000016) 34 O ( 0.000000, 0.000000, 0.000006) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000067) 38 O ( 0.000000, 0.000000, -0.000018) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000006) 41 O ( 0.000000, 0.000000, 0.000912) 42 O ( 0.000000, 0.000000, -0.000005) 43 O ( 0.000000, 0.000000, 0.000005) 44 O ( 0.000000, 0.000000, 0.000055) 45 O ( 0.000000, 0.000000, 0.000024) 46 O ( 0.000000, 0.000000, 0.000089) 47 Ru ( 0.000000, 0.000000, -0.000209) 48 Ru ( 0.000000, 0.000000, 0.000070) 49 Ru ( 0.000000, 0.000000, -0.000033) 50 Ru ( 0.000000, 0.000000, -0.000062) 51 Ru ( 0.000000, 0.000000, -0.000264) 52 Ru ( 0.000000, 0.000000, 0.000006) 53 Ru ( 0.000000, 0.000000, 0.000004) 54 Ru ( 0.000000, 0.000000, 0.000177) 55 Ru ( 0.000000, 0.000000, -0.000429) 56 Ru ( 0.000000, 0.000000, 0.000292) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, 0.000088) 59 Ru ( 0.000000, 0.000000, 0.000085) 60 Ru ( 0.000000, 0.000000, -0.000174) 61 Ru ( 0.000000, 0.000000, -0.000061) 62 Ru ( 0.000000, 0.000000, -0.000401) 63 Ru ( 0.000000, 0.000000, 0.000418) 64 Ru ( 0.000000, 0.000000, -0.000091) 65 Ru ( 0.000000, 0.000000, 0.000080) 66 Ru ( 0.000000, 0.000000, -0.000316) 67 Ru ( 0.000000, 0.000000, 0.000298) 68 Ru ( 0.000000, 0.000000, 0.003306) 69 O ( 0.000000, 0.000000, 0.000070) 70 O ( 0.000000, 0.000000, 0.000116) 71 Ni ( 0.000000, 0.000000, -0.001061) 72 Ni ( 0.000000, 0.000000, -0.000330) 73 O ( 0.000000, 0.000000, 0.000053) 74 O ( 0.000000, 0.000000, -0.000007) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.276997 Potential: -558.333347 External: +0.000000 XC: -395.053605 Entropy (-ST): -0.463372 Local: +24.731895 -------------------------- Free energy: -531.841431 Extrapolated: -531.609746 Dipole-layer corrected work functions: 5.701322, 5.813704 eV Spin contamination: 0.004885 electrons Fermi level: -5.75751 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83035 0.27034 -5.83012 0.27011 0 344 -5.78270 0.20779 -5.78225 0.20708 0 345 -5.73127 0.12391 -5.73087 0.12329 0 346 -5.70710 0.08911 -5.70703 0.08901 1 343 -5.83187 0.27188 -5.83166 0.27168 1 344 -5.81020 0.24717 -5.81007 0.24700 1 345 -5.75784 0.16721 -5.75793 0.16736 1 346 -5.74262 0.14203 -5.74252 0.14187 No gap Forces in eV/Ang: 0 O -0.00243 0.00272 -0.30336 1 O -0.00108 0.02347 0.55747 2 O -0.45551 0.00009 -0.69111 3 O 0.45427 -0.00231 -0.68912 4 O -0.00219 0.01700 0.00584 5 O 0.00795 0.01561 0.19774 6 O 0.02704 -0.01523 -0.03810 7 O -0.02851 -0.01012 -0.04494 8 O 0.01082 0.02186 -0.05036 9 O 0.00619 -0.03454 -0.06494 10 O 0.00557 0.00637 -0.00517 11 O -0.01640 0.02219 -0.00283 12 O -0.00258 0.01773 0.02956 13 O -0.01086 -0.03686 -0.00747 14 O -0.00563 -0.01099 -0.35084 15 O -0.00166 -0.02893 0.53804 16 O -0.44218 -0.00713 -0.69355 17 O 0.44302 -0.00448 -0.69365 18 O -0.00425 0.00062 0.02394 19 O -0.01206 -0.20410 0.49378 20 O -0.01289 0.00202 -0.04218 21 O 0.01650 -0.00603 -0.04194 22 O 0.00323 0.04549 -0.00761 23 O 0.00566 0.01829 -0.05097 24 O 0.03715 -0.01305 -0.00409 25 O -0.02764 -0.02102 -0.00409 26 O 0.09642 0.05373 0.19182 27 O -0.03798 0.03794 0.00565 28 O 0.02478 -0.03148 0.02156 29 O -0.00185 -0.01185 -0.35860 30 O -0.00379 -0.00403 0.62055 31 O -0.44906 0.00620 -0.67711 32 O 0.44959 0.00474 -0.67657 33 O -0.00153 -0.02069 -0.04732 34 O -0.01845 0.08140 0.50442 35 O -0.02444 0.00145 -0.01632 36 O 0.02262 -0.00039 -0.02149 37 O -0.00172 -0.01690 0.03795 38 O -0.00483 0.03198 0.03837 39 O -0.04806 0.00068 -0.03656 40 O 0.05620 -0.00971 -0.02823 41 O 0.01373 -0.01761 0.15589 42 O -0.05205 0.06260 0.01650 43 O 0.00326 -0.02755 -0.00524 44 O -0.00043 0.02780 1.39942 45 O -0.00325 -0.01608 1.41257 46 O 0.00085 -0.00399 1.33058 47 Ru -0.00065 -0.00253 1.67829 48 Ru 0.00065 -0.01063 -2.40426 49 Ru 0.00001 0.01559 0.23762 50 Ru 0.00794 0.11521 -0.33073 51 Ru 0.00181 -0.02684 0.01198 52 Ru 0.00234 -0.00540 0.00317 53 Ru 0.00977 0.00437 0.01884 54 Ru -0.00048 -0.01674 -0.02237 55 Ru 0.00033 0.00057 1.71114 56 Ru 0.00181 0.11826 -2.37113 57 Ru -0.00199 0.00188 0.20088 58 Ru 0.01976 -0.00195 -0.38323 59 Ru -0.00125 -0.00547 -0.02212 60 Ru -0.00251 -0.00673 -0.00821 61 Ru -0.01322 0.02248 0.04586 62 Ru 0.00036 0.00549 1.69930 63 Ru 0.00092 -0.10580 -2.37206 64 Ru 0.00664 -0.03518 0.25967 65 Ru 0.00933 -0.07424 -0.37585 66 Ru -0.00243 0.02810 -0.02350 67 Ru -0.00396 0.00820 0.01147 68 Ru 0.01165 0.09687 -0.06795 69 O 0.01237 -0.00278 -0.01785 70 O -0.01247 -0.02587 0.01340 71 Ni -0.00904 -0.00193 -0.02088 72 Ni 0.00649 -0.01377 -0.04985 73 O -0.02489 0.01076 0.00780 74 O -0.07536 0.01817 -0.11884 75 H -0.02880 0.02860 0.00303 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O ORu ORu O O ORu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O ORu O ORu Ru O O Ru 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 3.193796 0.003013 20.177493 ( 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 0.028147 -0.040321 23.350929 ( 0.0000, 0.0000, 0.0000) 9 O 3.196305 -0.035039 22.734025 ( 0.0000, 0.0000, 0.0000) 10 O 1.245680 1.537990 21.419744 ( 0.0000, 0.0000, 0.0000) 11 O 5.145926 1.542673 21.426333 ( 0.0000, 0.0000, 0.0000) 12 O 0.010894 -0.028246 25.749432 ( 0.0000, 0.0000, 0.0000) 13 O 4.444633 1.528984 24.619317 ( 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 3.198019 3.101883 20.175818 ( 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 0.025562 3.048954 23.368241 ( 0.0000, 0.0000, 0.0000) 23 O 3.192755 3.105534 22.754798 ( 0.0000, 0.0000, 0.0000) 24 O 1.252532 4.641654 21.416382 ( 0.0000, 0.0000, 0.0000) 25 O 5.147131 4.638703 21.419808 ( 0.0000, 0.0000, 0.0000) 26 O -0.169609 3.180514 25.913784 ( 0.0000, 0.0000, 0.0000) 27 O 4.400520 4.751243 24.632973 ( 0.0000, 0.0000, 0.0000) 28 O 2.015188 4.716155 24.743002 ( 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 3.198038 6.210802 20.154277 ( 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 0.035350 6.237787 23.331434 ( 0.0000, 0.0000, 0.0000) 38 O 3.189834 6.216541 22.556859 ( 0.0000, 0.0000, 0.0000) 39 O 1.222629 7.775852 21.388946 ( 0.0000, 0.0000, 0.0000) 40 O 5.169693 7.773103 21.400168 ( 0.0000, 0.0000, 0.0000) 41 O 0.001225 6.269294 25.901838 ( 0.0000, 0.0000, 0.0000) 42 O 4.408569 7.769309 24.675762 ( 0.0000, 0.0000, 0.0000) 43 O 2.012301 7.737292 24.709007 ( 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 -0.000752 -0.015484 21.419862 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197946 1.549530 21.479116 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.226105 -0.012191 24.892415 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030655 1.503841 24.614993 ( 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 0.000475 3.099672 21.445542 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199006 4.620311 21.443080 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213401 3.230669 24.880680 ( 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 -0.000612 6.222064 21.437640 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193056 7.791255 21.454427 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021248 7.678429 24.726127 ( 0.0000, 0.0000, 0.0000) 69 O 3.335338 3.036126 26.552075 ( 0.0000, 0.0000, 0.0000) 70 O 3.231408 0.025114 26.588801 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.207701 6.222760 24.508885 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.023903 4.691332 24.611244 ( 0.0000, 0.0000, 1.1000) 73 O 1.966837 1.583110 24.709148 ( 0.0000, 0.0000, 0.0000) 74 O 0.463844 3.141171 27.193917 ( 0.0000, 0.0000, 0.0000) 75 H -0.264965 3.490924 27.717133 ( 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 15:09:26 -1.57 +inf -534.412983 3 1 +0.0040 iter: 2 15:10:24 -1.83 -1.93 -558.704564 3 1 -0.0012 iter: 3 15:11:22 -2.16 -1.41 -531.801585 4 1 +0.0067 iter: 4 15:12:21 -3.08 -2.47 -531.677661 3 1 +0.0066 iter: 5 15:13:19 -3.16 -2.57 -531.597537 3 1 +0.0061 iter: 6 15:14:17 -3.71 -2.63 -531.549544 3 1 +0.0080 iter: 7 15:15:15 -4.22 -2.76 -531.540833 2 1 +0.0067 iter: 8 15:16:14 -4.18 -2.86 -531.527792 2 1 +0.0037 iter: 9 15:17:12 -4.11 -2.88 -531.522155 2 1 +0.0005 iter: 10 15:18:10 -4.19 -2.94 -531.515553 2 1 -0.0033 iter: 11 15:19:08 -4.56 -3.09 -531.513781 2 1 +0.0011 iter: 12 15:20:06 -4.65 -3.16 -531.513255 2 1 -0.0017 iter: 13 15:21:05 -4.48 -3.09 -531.516225 2 1 +0.0053 iter: 14 15:22:03 -4.59 -3.11 -531.509993 2 1 +0.0061 iter: 15 15:23:01 -4.69 -3.31 -531.509165 2 1 +0.0045 iter: 16 15:23:59 -4.70 -3.37 -531.508564 2 1 +0.0052 iter: 17 15:24:58 -5.01 -3.38 -531.528138 3 1 +0.0061 iter: 18 15:25:56 -4.88 -2.98 -531.508015 2 1 +0.0079 iter: 19 15:26:54 -5.07 -3.57 -531.508067 2 1 +0.0042 iter: 20 15:27:52 -5.50 -3.68 -531.508156 2 1 +0.0043 iter: 21 15:28:51 -6.05 -3.72 -531.508676 2 1 +0.0054 iter: 22 15:29:49 -6.25 -3.69 -531.507882 2 1 +0.0074 iter: 23 15:30:48 -5.70 -3.56 -531.508291 2 1 +0.0010 iter: 24 15:31:46 -5.57 -3.89 -531.508193 2 1 +0.0000 iter: 25 15:32:44 -5.70 -3.97 -531.508226 2 1 +0.0002 iter: 26 15:33:42 -6.21 -4.01 -531.507944 2 1 -0.0003 Converged after 26 iterations. Dipole moment: (-59.571855, -40.547230, -0.047815) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000161) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000012) 1 O ( 0.000000, 0.000000, -0.000008) 2 O ( 0.000000, 0.000000, -0.000006) 3 O ( 0.000000, 0.000000, -0.000006) 4 O ( 0.000000, 0.000000, 0.000014) 5 O ( 0.000000, 0.000000, 0.000022) 6 O ( 0.000000, 0.000000, -0.000005) 7 O ( 0.000000, 0.000000, -0.000004) 8 O ( 0.000000, 0.000000, -0.000057) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000025) 13 O ( 0.000000, 0.000000, -0.000006) 14 O ( 0.000000, 0.000000, -0.000024) 15 O ( 0.000000, 0.000000, -0.000013) 16 O ( 0.000000, 0.000000, -0.000007) 17 O ( 0.000000, 0.000000, -0.000007) 18 O ( 0.000000, 0.000000, 0.000010) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000002) 21 O ( 0.000000, 0.000000, -0.000002) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, 0.000005) 24 O ( 0.000000, 0.000000, -0.000011) 25 O ( 0.000000, 0.000000, -0.000014) 26 O ( 0.000000, 0.000000, -0.000023) 27 O ( 0.000000, 0.000000, -0.000003) 28 O ( 0.000000, 0.000000, 0.000008) 29 O ( 0.000000, 0.000000, -0.000015) 30 O ( 0.000000, 0.000000, -0.000011) 31 O ( 0.000000, 0.000000, -0.000007) 32 O ( 0.000000, 0.000000, -0.000007) 33 O ( 0.000000, 0.000000, 0.000005) 34 O ( 0.000000, 0.000000, 0.000007) 35 O ( 0.000000, 0.000000, -0.000004) 36 O ( 0.000000, 0.000000, -0.000004) 37 O ( 0.000000, 0.000000, 0.000002) 38 O ( 0.000000, 0.000000, 0.000022) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000380) 42 O ( 0.000000, 0.000000, -0.000028) 43 O ( 0.000000, 0.000000, -0.000020) 44 O ( 0.000000, 0.000000, -0.000016) 45 O ( 0.000000, 0.000000, -0.000030) 46 O ( 0.000000, 0.000000, -0.000009) 47 Ru ( 0.000000, 0.000000, -0.000060) 48 Ru ( 0.000000, 0.000000, -0.000135) 49 Ru ( 0.000000, 0.000000, -0.000105) 50 Ru ( 0.000000, 0.000000, -0.000102) 51 Ru ( 0.000000, 0.000000, 0.000033) 52 Ru ( 0.000000, 0.000000, 0.000204) 53 Ru ( 0.000000, 0.000000, 0.000084) 54 Ru ( 0.000000, 0.000000, -0.000379) 55 Ru ( 0.000000, 0.000000, -0.000105) 56 Ru ( 0.000000, 0.000000, -0.000032) 57 Ru ( 0.000000, 0.000000, -0.000050) 58 Ru ( 0.000000, 0.000000, 0.000087) 59 Ru ( 0.000000, 0.000000, -0.000101) 60 Ru ( 0.000000, 0.000000, -0.000039) 61 Ru ( 0.000000, 0.000000, -0.000022) 62 Ru ( 0.000000, 0.000000, -0.000123) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000125) 65 Ru ( 0.000000, 0.000000, 0.000037) 66 Ru ( 0.000000, 0.000000, -0.000175) 67 Ru ( 0.000000, 0.000000, 0.000389) 68 Ru ( 0.000000, 0.000000, 0.000566) 69 O ( 0.000000, 0.000000, 0.000005) 70 O ( 0.000000, 0.000000, 0.000098) 71 Ni ( 0.000000, 0.000000, -0.000101) 72 Ni ( 0.000000, 0.000000, -0.000099) 73 O ( 0.000000, 0.000000, -0.000014) 74 O ( 0.000000, 0.000000, -0.000010) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +399.098394 Potential: -559.818894 External: +0.000000 XC: -395.287762 Entropy (-ST): -0.462831 Local: +24.731733 -------------------------- Free energy: -531.739360 Extrapolated: -531.507944 Dipole-layer corrected work functions: 5.701715, 5.846782 eV Spin contamination: 0.002584 electrons Fermi level: -5.77425 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.84049 0.26333 -5.84036 0.26318 0 344 -5.79943 0.20777 -5.79941 0.20774 0 345 -5.75049 0.12780 -5.75049 0.12780 0 346 -5.72223 0.08702 -5.72228 0.08709 1 343 -5.84872 0.27200 -5.84884 0.27211 1 344 -5.83321 0.25494 -5.83322 0.25494 1 345 -5.77322 0.16495 -5.77325 0.16500 1 346 -5.75712 0.13840 -5.75719 0.13851 Gap: 0.026 eV Transition (v -> c): (s=1, k=0, n=344, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00294 0.00262 -0.30825 1 O -0.00007 0.02298 0.55734 2 O -0.45652 -0.00106 -0.69184 3 O 0.45678 -0.00402 -0.68991 4 O 0.00934 -0.08748 -0.04187 5 O 0.00339 -0.00808 0.19328 6 O 0.02362 -0.00786 -0.04029 7 O -0.02599 -0.00318 -0.05189 8 O 0.00849 -0.15188 0.49960 9 O -0.06756 0.13636 0.03235 10 O 0.01847 0.02117 0.02426 11 O 0.04370 -0.04055 0.01404 12 O -0.02598 -0.15069 -0.28830 13 O 0.06235 0.07508 0.00980 14 O -0.00602 -0.01159 -0.35599 15 O -0.00163 -0.02615 0.54392 16 O -0.44186 -0.00561 -0.69665 17 O 0.44183 -0.00239 -0.69643 18 O 0.00246 -0.02682 -0.10445 19 O -0.01262 -0.23610 0.46492 20 O -0.01079 -0.01581 -0.05332 21 O 0.01375 -0.02293 -0.05658 22 O -0.04973 -0.14709 0.25035 23 O 0.00379 -0.04743 0.11030 24 O -0.14343 0.07223 0.03857 25 O 0.07371 0.13847 0.06174 26 O -0.07340 -0.30359 -0.38877 27 O 0.24909 -0.09278 0.00010 28 O -0.21657 0.15459 -0.09789 29 O -0.00173 -0.01970 -0.36726 30 O -0.00456 -0.00127 0.59638 31 O -0.44859 0.00578 -0.68110 32 O 0.44859 0.00367 -0.68052 33 O -0.00211 0.00897 0.29747 34 O -0.02406 0.08943 0.49827 35 O -0.01615 0.01226 -0.02097 36 O 0.01434 0.01165 -0.02904 37 O -0.04744 -0.06801 0.23963 38 O 0.02692 -0.09011 -0.15131 39 O 0.34580 -0.00906 0.08251 40 O -0.36165 -0.00923 0.15229 41 O -0.01945 0.23666 -0.45987 42 O 0.48111 -0.25936 -0.08910 43 O -0.29566 -0.06443 -0.02970 44 O -0.00090 0.03601 1.40163 45 O -0.00408 -0.02160 1.41617 46 O 0.00070 -0.00743 1.33414 47 Ru -0.00119 -0.00314 1.67615 48 Ru 0.00019 -0.01184 -2.40095 49 Ru -0.00644 0.03577 0.30606 50 Ru 0.01157 0.10242 -0.32132 51 Ru -0.05477 0.72126 -0.46834 52 Ru -0.01880 -0.04231 -0.05183 53 Ru -0.17698 0.06640 0.18037 54 Ru -0.21188 0.33911 0.06467 55 Ru 0.00080 0.00037 1.71734 56 Ru 0.00317 0.11993 -2.37213 57 Ru -0.00433 -0.00823 0.26627 58 Ru 0.02100 0.02372 -0.36625 59 Ru 0.04958 0.21372 -0.13817 60 Ru 0.00546 0.19274 0.00006 61 Ru 0.13997 -0.16939 -0.20090 62 Ru 0.00035 0.00519 1.70183 63 Ru 0.00237 -0.10829 -2.37035 64 Ru 0.00768 -0.04310 0.20122 65 Ru 0.01044 -0.07453 -0.36982 66 Ru 0.03017 -0.86620 -0.37541 67 Ru -0.01266 0.02650 -0.28205 68 Ru 0.01602 -0.10971 0.48296 69 O 0.05361 -0.03815 0.20446 70 O -0.02731 0.03511 -0.06643 71 Ni -0.08340 0.30101 0.09935 72 Ni -0.03726 0.19432 0.30343 73 O 0.22569 0.01489 -0.04674 74 O 0.49880 -0.16151 -0.50220 75 H -0.55584 0.35129 0.66636 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195279 -0.002382 20.172209 ( 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 0.024495 -0.051428 23.371177 ( 0.0000, 0.0000, 0.0000) 9 O 3.190355 -0.024815 22.739752 ( 0.0000, 0.0000, 0.0000) 10 O 1.245964 1.542165 21.419538 ( 0.0000, 0.0000, 0.0000) 11 O 5.147698 1.542697 21.425870 ( 0.0000, 0.0000, 0.0000) 12 O 0.010321 -0.036584 25.737010 ( 0.0000, 0.0000, 0.0000) 13 O 4.447484 1.534824 24.620922 ( 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 3.199408 3.104912 20.166630 ( 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 0.022167 3.037899 23.379338 ( 0.0000, 0.0000, 0.0000) 23 O 3.192309 3.098872 22.762629 ( 0.0000, 0.0000, 0.0000) 24 O 1.246619 4.643159 21.419848 ( 0.0000, 0.0000, 0.0000) 25 O 5.151174 4.643574 21.424281 ( 0.0000, 0.0000, 0.0000) 26 O -0.184000 3.160107 25.891165 ( 0.0000, 0.0000, 0.0000) 27 O 4.414673 4.742701 24.629218 ( 0.0000, 0.0000, 0.0000) 28 O 2.009842 4.725902 24.729517 ( 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 3.198677 6.212361 20.167742 ( 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 0.033075 6.227002 23.338363 ( 0.0000, 0.0000, 0.0000) 38 O 3.192756 6.210833 22.548971 ( 0.0000, 0.0000, 0.0000) 39 O 1.234341 7.775596 21.402575 ( 0.0000, 0.0000, 0.0000) 40 O 5.158507 7.773432 21.410725 ( 0.0000, 0.0000, 0.0000) 41 O -0.007080 6.266439 25.876513 ( 0.0000, 0.0000, 0.0000) 42 O 4.426176 7.744029 24.670887 ( 0.0000, 0.0000, 0.0000) 43 O 2.002393 7.735508 24.711473 ( 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 -0.001809 -0.001820 21.411618 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197263 1.550949 21.476840 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223406 -0.013401 24.886517 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028011 1.506287 24.618366 ( 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 0.001556 3.103796 21.447152 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199453 4.623600 21.444572 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222140 3.226772 24.872321 ( 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 0.000270 6.203720 21.430594 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193035 7.792891 21.448707 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021356 7.674075 24.727655 ( 0.0000, 0.0000, 0.0000) 69 O 3.333111 3.037684 26.550825 ( 0.0000, 0.0000, 0.0000) 70 O 3.234780 0.031994 26.580825 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209050 6.228967 24.515371 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020663 4.695788 24.624693 ( 0.0000, 0.0000, 1.1000) 73 O 1.977650 1.578346 24.703604 ( 0.0000, 0.0000, 0.0000) 74 O 0.455227 3.139897 27.177288 ( 0.0000, 0.0000, 0.0000) 75 H -0.274234 3.490089 27.732167 ( 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 15:36:13 -1.67 +inf -538.158820 2 1 -0.0005 iter: 2 15:37:12 -1.52 -1.77 -590.828140 30 1 -0.0004 iter: 3 15:38:10 -1.88 -1.31 -531.766060 4 1 -0.0004 iter: 4 15:39:08 -2.62 -2.54 -531.709796 3 1 -0.0005 iter: 5 15:40:07 -3.30 -2.62 -531.659861 2 1 -0.0007 iter: 6 15:41:05 -3.64 -2.71 -531.637949 3 1 -0.0006 iter: 7 15:42:03 -4.07 -2.88 -531.630846 3 1 -0.0004 iter: 8 15:43:02 -3.93 -2.95 -531.626924 3 1 -0.0001 iter: 9 15:44:00 -4.41 -2.93 -531.639289 3 1 +0.0000 iter: 10 15:44:59 -4.33 -2.78 -531.618410 3 1 -0.0001 iter: 11 15:45:57 -4.30 -3.07 -531.615674 3 1 -0.0003 iter: 12 15:46:55 -4.46 -3.16 -531.615064 3 1 -0.0001 iter: 13 15:47:54 -4.40 -3.22 -531.622560 2 1 -0.0003 iter: 14 15:48:52 -4.69 -2.97 -531.613330 3 1 +0.0002 iter: 15 15:49:50 -4.76 -3.36 -531.612571 2 1 +0.0001 iter: 16 15:50:49 -4.52 -3.46 -531.612235 2 1 +0.0004 iter: 17 15:51:47 -4.87 -3.50 -531.612317 2 1 +0.0003 iter: 18 15:52:46 -5.23 -3.27 -531.614121 3 1 +0.0007 iter: 19 15:53:44 -5.27 -3.36 -531.611170 2 1 +0.0007 iter: 20 15:54:43 -5.37 -3.62 -531.611138 2 1 +0.0011 iter: 21 15:55:41 -5.55 -3.65 -531.610847 2 1 +0.0008 iter: 22 15:56:40 -6.22 -3.59 -531.611235 2 1 +0.0013 iter: 23 15:57:38 -6.28 -3.68 -531.610961 2 1 +0.0006 iter: 24 15:58:36 -5.99 -3.71 -531.610914 2 1 +0.0010 iter: 25 15:59:35 -5.73 -3.78 -531.610712 2 1 -0.0003 iter: 26 16:00:33 -6.04 -3.78 -531.611877 2 1 +0.0000 iter: 27 16:01:32 -6.08 -3.65 -531.610704 2 1 -0.0007 iter: 28 16:02:30 -5.80 -3.95 -531.610713 2 1 -0.0001 iter: 29 16:03:29 -5.80 -4.04 -531.610561 2 1 -0.0010 iter: 30 16:04:27 -6.04 -4.12 -531.611107 2 1 -0.0001 Converged after 30 iterations. Dipole moment: (-58.137501, -40.494947, -0.037930) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000014) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000007) 1 O ( 0.000000, 0.000000, -0.000004) 2 O ( 0.000000, 0.000000, -0.000006) 3 O ( 0.000000, 0.000000, -0.000006) 4 O ( 0.000000, 0.000000, 0.000008) 5 O ( 0.000000, 0.000000, 0.000010) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000034) 9 O ( 0.000000, 0.000000, -0.000013) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000088) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, -0.000012) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000008) 17 O ( 0.000000, 0.000000, -0.000008) 18 O ( 0.000000, 0.000000, 0.000007) 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, -0.000001) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, -0.000019) 28 O ( 0.000000, 0.000000, -0.000019) 29 O ( 0.000000, 0.000000, -0.000007) 30 O ( 0.000000, 0.000000, -0.000006) 31 O ( 0.000000, 0.000000, -0.000006) 32 O ( 0.000000, 0.000000, -0.000006) 33 O ( 0.000000, 0.000000, 0.000007) 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, 0.000013) 38 O ( 0.000000, 0.000000, -0.000033) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000003) 41 O ( 0.000000, 0.000000, 0.000270) 42 O ( 0.000000, 0.000000, -0.000016) 43 O ( 0.000000, 0.000000, -0.000013) 44 O ( 0.000000, 0.000000, 0.000006) 45 O ( 0.000000, 0.000000, -0.000023) 46 O ( 0.000000, 0.000000, 0.000022) 47 Ru ( 0.000000, 0.000000, -0.000055) 48 Ru ( 0.000000, 0.000000, -0.000158) 49 Ru ( 0.000000, 0.000000, -0.000005) 50 Ru ( 0.000000, 0.000000, -0.000018) 51 Ru ( 0.000000, 0.000000, -0.000109) 52 Ru ( 0.000000, 0.000000, 0.000024) 53 Ru ( 0.000000, 0.000000, 0.000010) 54 Ru ( 0.000000, 0.000000, -0.000068) 55 Ru ( 0.000000, 0.000000, -0.000092) 56 Ru ( 0.000000, 0.000000, -0.000007) 57 Ru ( 0.000000, 0.000000, 0.000008) 58 Ru ( 0.000000, 0.000000, 0.000013) 59 Ru ( 0.000000, 0.000000, 0.000068) 60 Ru ( 0.000000, 0.000000, -0.000008) 61 Ru ( 0.000000, 0.000000, -0.000038) 62 Ru ( 0.000000, 0.000000, -0.000126) 63 Ru ( 0.000000, 0.000000, 0.000191) 64 Ru ( 0.000000, 0.000000, -0.000020) 65 Ru ( 0.000000, 0.000000, 0.000030) 66 Ru ( 0.000000, 0.000000, -0.000045) 67 Ru ( 0.000000, 0.000000, 0.000084) 68 Ru ( 0.000000, 0.000000, 0.000977) 69 O ( 0.000000, 0.000000, 0.000019) 70 O ( 0.000000, 0.000000, 0.000046) 71 Ni ( 0.000000, 0.000000, -0.000698) 72 Ni ( 0.000000, 0.000000, -0.000355) 73 O ( 0.000000, 0.000000, 0.000003) 74 O ( 0.000000, 0.000000, 0.000001) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.257362 Potential: -558.298284 External: +0.000000 XC: -395.070175 Entropy (-ST): -0.461777 Local: +24.730878 -------------------------- Free energy: -531.841996 Extrapolated: -531.611107 Dipole-layer corrected work functions: 5.697535, 5.812612 eV Spin contamination: 0.002405 electrons Fermi level: -5.75507 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82921 0.27166 -5.82916 0.27161 0 344 -5.77790 0.20406 -5.77785 0.20398 0 345 -5.72734 0.12159 -5.72730 0.12154 0 346 -5.70378 0.08796 -5.70379 0.08797 1 343 -5.83271 0.27510 -5.83271 0.27510 1 344 -5.80577 0.24459 -5.80584 0.24469 1 345 -5.75755 0.17079 -5.75759 0.17087 1 346 -5.74133 0.14391 -5.74135 0.14393 No gap Forces in eV/Ang: 0 O -0.00249 0.00181 -0.30365 1 O -0.00077 0.02312 0.55669 2 O -0.45033 -0.00015 -0.69168 3 O 0.44927 -0.00268 -0.68973 4 O -0.00123 0.01244 -0.00447 5 O 0.00489 0.02517 0.18859 6 O 0.03114 -0.01391 -0.03513 7 O -0.03247 -0.00796 -0.04316 8 O 0.01138 0.01637 -0.00910 9 O -0.01197 -0.00534 -0.05664 10 O -0.00050 -0.00008 -0.00448 11 O -0.00159 0.01210 -0.00390 12 O -0.00554 0.00924 -0.02143 13 O -0.02303 -0.00221 -0.01238 14 O -0.00606 -0.01131 -0.34964 15 O -0.00187 -0.02859 0.53928 16 O -0.43648 -0.00675 -0.69383 17 O 0.43725 -0.00410 -0.69388 18 O -0.00473 0.00105 -0.00438 19 O -0.01020 -0.20997 0.48880 20 O -0.00924 -0.00121 -0.04518 21 O 0.01270 -0.00998 -0.04610 22 O -0.02032 0.05992 0.03636 23 O 0.01258 0.00310 -0.02690 24 O 0.01069 0.00640 -0.00891 25 O -0.00821 0.00894 -0.00082 26 O 0.07215 0.01233 0.02099 27 O 0.03129 0.02980 -0.02227 28 O -0.03183 0.00847 -0.02091 29 O -0.00186 -0.01297 -0.35949 30 O -0.00376 -0.00350 0.61825 31 O -0.44326 0.00603 -0.67728 32 O 0.44374 0.00450 -0.67676 33 O 0.00030 -0.01429 -0.00393 34 O -0.02139 0.06817 0.49598 35 O -0.02475 0.00389 -0.01901 36 O 0.02380 0.00214 -0.02607 37 O -0.01859 -0.02920 0.06387 38 O 0.00643 0.02759 0.00606 39 O 0.00426 -0.00923 -0.02144 40 O 0.01689 -0.02633 -0.02743 41 O 0.00101 0.04605 0.04147 42 O 0.00909 0.00983 0.00001 43 O -0.03959 -0.01831 -0.01624 44 O -0.00069 0.03024 1.42246 45 O -0.00349 -0.01802 1.43549 46 O 0.00070 -0.00453 1.35557 47 Ru -0.00067 -0.00285 1.67279 48 Ru 0.00046 -0.01051 -2.37544 49 Ru 0.00016 0.01460 0.25292 50 Ru 0.00768 0.11212 -0.31992 51 Ru -0.00173 0.08803 -0.04025 52 Ru -0.00008 -0.01394 0.00525 53 Ru -0.01646 -0.00138 0.01350 54 Ru -0.01881 0.03384 -0.01047 55 Ru 0.00067 0.00059 1.70675 56 Ru 0.00182 0.11834 -2.34016 57 Ru -0.00295 0.00146 0.21541 58 Ru 0.01923 0.00217 -0.37302 59 Ru 0.00146 0.02762 -0.01770 60 Ru 0.00052 0.03582 0.00381 61 Ru 0.02699 -0.01216 0.00340 62 Ru 0.00032 0.00576 1.69560 63 Ru 0.00099 -0.10605 -2.34041 64 Ru 0.00785 -0.03386 0.25867 65 Ru 0.00828 -0.07303 -0.38259 66 Ru -0.00273 -0.09816 -0.05208 67 Ru -0.00269 -0.00404 -0.02273 68 Ru 0.01235 -0.00888 0.05637 69 O 0.02974 -0.03408 0.00633 70 O -0.02254 0.00132 0.02100 71 Ni -0.00981 0.03152 -0.01535 72 Ni -0.00321 0.01535 -0.00769 73 O 0.01444 0.01201 -0.01416 74 O -0.11257 0.05834 -0.10745 75 H -0.01953 0.03456 0.03252 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195308 -0.002338 20.171951 ( 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 0.024570 -0.051225 23.371217 ( 0.0000, 0.0000, 0.0000) 9 O 3.190047 -0.024517 22.739567 ( 0.0000, 0.0000, 0.0000) 10 O 1.245933 1.542172 21.419412 ( 0.0000, 0.0000, 0.0000) 11 O 5.147782 1.542732 21.425743 ( 0.0000, 0.0000, 0.0000) 12 O 0.010165 -0.036678 25.736849 ( 0.0000, 0.0000, 0.0000) 13 O 4.447297 1.535113 24.620722 ( 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 3.199377 3.104925 20.166229 ( 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 0.021814 3.038401 23.379934 ( 0.0000, 0.0000, 0.0000) 23 O 3.192464 3.098717 22.762700 ( 0.0000, 0.0000, 0.0000) 24 O 1.246543 4.643423 21.419784 ( 0.0000, 0.0000, 0.0000) 25 O 5.151242 4.643934 21.424351 ( 0.0000, 0.0000, 0.0000) 26 O -0.183651 3.159972 25.889973 ( 0.0000, 0.0000, 0.0000) 27 O 4.415494 4.742670 24.628885 ( 0.0000, 0.0000, 0.0000) 28 O 2.009208 4.726273 24.728882 ( 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 3.198702 6.212336 20.168061 ( 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 0.032816 6.226508 23.339145 ( 0.0000, 0.0000, 0.0000) 38 O 3.192913 6.210962 22.548536 ( 0.0000, 0.0000, 0.0000) 39 O 1.234761 7.775419 21.402559 ( 0.0000, 0.0000, 0.0000) 40 O 5.158339 7.773120 21.410539 ( 0.0000, 0.0000, 0.0000) 41 O -0.007188 6.266881 25.876508 ( 0.0000, 0.0000, 0.0000) 42 O 4.426536 7.743500 24.670726 ( 0.0000, 0.0000, 0.0000) 43 O 2.001941 7.735399 24.711310 ( 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 -0.001738 -0.000918 21.411204 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197252 1.550810 21.476852 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223189 -0.012706 24.887126 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027726 1.506762 24.618506 ( 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 0.001567 3.104177 21.446756 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199514 4.624286 21.444695 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222602 3.226297 24.872495 ( 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 0.000193 6.202668 21.430208 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192998 7.792752 21.448471 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021541 7.674123 24.727841 ( 0.0000, 0.0000, 0.0000) 69 O 3.333428 3.037148 26.550804 ( 0.0000, 0.0000, 0.0000) 70 O 3.234600 0.032365 26.581129 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208971 6.229239 24.514935 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020548 4.696150 24.624532 ( 0.0000, 0.0000, 1.1000) 73 O 1.978070 1.578291 24.703252 ( 0.0000, 0.0000, 0.0000) 74 O 0.454103 3.140537 27.176273 ( 0.0000, 0.0000, 0.0000) 75 H -0.274243 3.490109 27.732367 ( 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 16:06:59 -2.64 +inf -544.350505 3 1 -0.0007 iter: 2 16:07:57 -1.11 -1.53 -706.985114 34 1 -0.0004 iter: 3 16:08:56 -1.61 -1.08 -537.262942 38 1 -0.0002 iter: 4 16:09:54 -2.01 -1.79 -532.218343 4 1 -0.0004 iter: 5 16:10:53 -2.17 -2.31 -532.045673 3 1 -0.0008 iter: 6 16:11:51 -3.17 -2.28 -531.665428 2 1 -0.0006 iter: 7 16:12:50 -3.48 -2.84 -531.632933 2 1 -0.0008 iter: 8 16:13:48 -3.63 -3.12 -531.620387 3 1 -0.0010 iter: 9 16:14:47 -4.09 -3.13 -531.616220 2 1 -0.0005 iter: 10 16:15:45 -4.30 -3.34 -531.614936 2 1 -0.0001 iter: 11 16:16:43 -4.50 -3.31 -531.613722 2 1 -0.0001 iter: 12 16:17:42 -4.76 -3.49 -531.613076 2 1 +0.0000 iter: 13 16:18:40 -5.01 -3.56 -531.613960 2 1 -0.0003 iter: 14 16:19:39 -5.39 -3.50 -531.612347 2 1 +0.0000 iter: 15 16:20:37 -5.54 -3.65 -531.613401 2 1 -0.0006 iter: 16 16:21:36 -5.74 -3.54 -531.613254 2 1 -0.0004 iter: 17 16:22:34 -5.89 -3.55 -531.612958 2 1 -0.0010 iter: 18 16:23:32 -5.39 -3.57 -531.618487 2 1 -0.0008 iter: 19 16:24:31 -5.31 -3.09 -531.612386 2 1 -0.0015 iter: 20 16:25:29 -5.80 -3.64 -531.612074 2 1 -0.0016 iter: 21 16:26:28 -5.98 -3.72 -531.611525 2 1 -0.0019 iter: 22 16:27:26 -6.14 -3.89 -531.611124 2 1 -0.0023 iter: 23 16:28:25 -6.23 -4.12 -531.610962 2 1 -0.0022 Converged after 23 iterations. Dipole moment: (-58.115199, -40.662929, -0.037868) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.001399) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000019) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 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, -0.000003) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000034) 13 O ( 0.000000, 0.000000, -0.000002) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000018) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000008) 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, -0.000001) 27 O ( 0.000000, 0.000000, 0.000004) 28 O ( 0.000000, 0.000000, 0.000003) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000020) 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, 0.000001) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, -0.000005) 38 O ( 0.000000, 0.000000, -0.000004) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000009) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000065) 45 O ( 0.000000, 0.000000, -0.000066) 46 O ( 0.000000, 0.000000, -0.000053) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000295) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000007) 51 Ru ( 0.000000, 0.000000, -0.000030) 52 Ru ( 0.000000, 0.000000, -0.000011) 53 Ru ( 0.000000, 0.000000, 0.000016) 54 Ru ( 0.000000, 0.000000, -0.000088) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000229) 57 Ru ( 0.000000, 0.000000, 0.000008) 58 Ru ( 0.000000, 0.000000, -0.000005) 59 Ru ( 0.000000, 0.000000, 0.000009) 60 Ru ( 0.000000, 0.000000, -0.000014) 61 Ru ( 0.000000, 0.000000, 0.000015) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, -0.000245) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000013) 67 Ru ( 0.000000, 0.000000, 0.000033) 68 Ru ( 0.000000, 0.000000, -0.000110) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000007) 71 Ni ( 0.000000, 0.000000, 0.000059) 72 Ni ( 0.000000, 0.000000, 0.000021) 73 O ( 0.000000, 0.000000, -0.000002) 74 O ( 0.000000, 0.000000, 0.000001) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.521770 Potential: -558.556273 External: +0.000000 XC: -395.052980 Entropy (-ST): -0.462727 Local: +24.707886 -------------------------- Free energy: -531.842325 Extrapolated: -531.610962 Dipole-layer corrected work functions: 5.697990, 5.812879 eV Spin contamination: 0.000252 electrons Fermi level: -5.75543 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82898 0.27106 -5.82917 0.27125 0 344 -5.77940 0.20586 -5.77948 0.20599 0 345 -5.72847 0.12278 -5.72855 0.12290 0 346 -5.70437 0.08826 -5.70442 0.08833 1 343 -5.83139 0.27347 -5.83164 0.27371 1 344 -5.80736 0.24619 -5.80740 0.24624 1 345 -5.75664 0.16867 -5.75668 0.16875 1 346 -5.74104 0.14284 -5.74118 0.14307 No gap Forces in eV/Ang: 0 O -0.00250 0.00176 -0.30523 1 O -0.00093 0.02355 0.54462 2 O -0.45933 0.00008 -0.68033 3 O 0.45827 -0.00239 -0.67829 4 O 0.00008 -0.01277 -0.01002 5 O 0.00696 0.01638 0.19878 6 O 0.02642 -0.01416 -0.03927 7 O -0.02793 -0.00886 -0.04671 8 O -0.00327 -0.01823 0.04505 9 O -0.00758 -0.00095 -0.02699 10 O 0.00163 0.01267 0.00224 11 O 0.00317 0.00507 0.00230 12 O -0.00830 -0.00498 -0.03051 13 O -0.00832 0.00539 -0.00022 14 O -0.00571 -0.01088 -0.35343 15 O -0.00165 -0.02926 0.52576 16 O -0.44598 -0.00713 -0.68281 17 O 0.44679 -0.00438 -0.68282 18 O 0.00005 0.00567 -0.01366 19 O -0.01260 -0.20733 0.48340 20 O -0.01364 0.00059 -0.04408 21 O 0.01710 -0.00749 -0.04454 22 O -0.00471 -0.00287 0.02947 23 O 0.00317 -0.00291 -0.01103 24 O -0.00935 0.00408 0.00679 25 O 0.00386 0.01125 0.00802 26 O 0.04400 -0.01440 0.02046 27 O 0.03491 -0.01034 0.00517 28 O -0.01653 0.01749 -0.00573 29 O -0.00184 -0.01193 -0.36123 30 O -0.00386 -0.00363 0.60953 31 O -0.45315 0.00615 -0.66610 32 O 0.45360 0.00459 -0.66560 33 O -0.00186 -0.00808 0.01587 34 O -0.01956 0.07786 0.50369 35 O -0.02470 0.00187 -0.01771 36 O 0.02313 0.00032 -0.02315 37 O -0.00700 -0.02389 0.05112 38 O 0.00350 -0.00022 0.00864 39 O 0.02680 0.00222 0.01045 40 O -0.00737 -0.00012 0.00460 41 O 0.00033 0.00962 0.00795 42 O 0.02931 -0.04887 -0.00908 43 O -0.02077 -0.02011 -0.01106 44 O -0.00056 0.02869 1.42875 45 O -0.00345 -0.01682 1.44216 46 O 0.00077 -0.00408 1.35903 47 Ru -0.00069 -0.00259 1.68777 48 Ru 0.00054 -0.01030 -2.38196 49 Ru -0.00031 0.01755 0.24681 50 Ru 0.00777 0.11338 -0.33169 51 Ru -0.00613 0.01525 -0.02236 52 Ru -0.00057 0.00385 0.00445 53 Ru -0.00977 -0.02569 -0.01393 54 Ru -0.00906 0.01807 -0.01602 55 Ru 0.00048 0.00052 1.72160 56 Ru 0.00179 0.11843 -2.34791 57 Ru -0.00248 0.00077 0.21331 58 Ru 0.01987 0.00134 -0.38593 59 Ru 0.00468 0.00829 -0.00127 60 Ru -0.00275 -0.01719 0.00398 61 Ru -0.00440 0.03645 -0.02027 62 Ru 0.00031 0.00555 1.71068 63 Ru 0.00102 -0.10639 -2.34873 64 Ru 0.00690 -0.03624 0.25223 65 Ru 0.00907 -0.07385 -0.37331 66 Ru 0.00450 -0.02336 -0.02036 67 Ru -0.00063 0.02182 -0.00584 68 Ru 0.00134 0.03077 0.02341 69 O 0.01432 -0.00934 0.04448 70 O -0.00567 -0.00447 0.03587 71 Ni -0.00961 0.02966 0.00257 72 Ni 0.00074 0.01864 0.00861 73 O 0.04013 -0.00384 -0.00071 74 O -0.02529 0.00174 -0.08603 75 H -0.03488 0.03640 0.03625 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195488 -0.002944 20.170734 ( 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 0.024228 -0.051877 23.373676 ( 0.0000, 0.0000, 0.0000) 9 O 3.188739 -0.023087 22.739330 ( 0.0000, 0.0000, 0.0000) 10 O 1.245909 1.542741 21.419150 ( 0.0000, 0.0000, 0.0000) 11 O 5.148187 1.542826 21.425454 ( 0.0000, 0.0000, 0.0000) 12 O 0.009583 -0.037808 25.734944 ( 0.0000, 0.0000, 0.0000) 13 O 4.447140 1.536491 24.620430 ( 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 3.199454 3.105371 20.164287 ( 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 0.020731 3.038578 23.382596 ( 0.0000, 0.0000, 0.0000) 23 O 3.192787 3.097799 22.763349 ( 0.0000, 0.0000, 0.0000) 24 O 1.245672 4.644205 21.420096 ( 0.0000, 0.0000, 0.0000) 25 O 5.151865 4.645312 21.425028 ( 0.0000, 0.0000, 0.0000) 26 O -0.183746 3.157860 25.885367 ( 0.0000, 0.0000, 0.0000) 27 O 4.419123 4.741490 24.628060 ( 0.0000, 0.0000, 0.0000) 28 O 2.007146 4.728184 24.726268 ( 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 3.198772 6.212351 20.170081 ( 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 0.031971 6.224187 23.341979 ( 0.0000, 0.0000, 0.0000) 38 O 3.193567 6.210747 22.547047 ( 0.0000, 0.0000, 0.0000) 39 O 1.237131 7.775037 21.404011 ( 0.0000, 0.0000, 0.0000) 40 O 5.156975 7.772523 21.411097 ( 0.0000, 0.0000, 0.0000) 41 O -0.008125 6.267793 25.874512 ( 0.0000, 0.0000, 0.0000) 42 O 4.429131 7.739247 24.669864 ( 0.0000, 0.0000, 0.0000) 43 O 2.000062 7.734923 24.711031 ( 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 -0.001710 0.001635 21.409753 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197156 1.550842 21.476727 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222456 -0.011727 24.887370 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026943 1.508048 24.618960 ( 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 0.001777 3.105380 21.446064 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199617 4.625537 21.445202 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224061 3.226077 24.871855 ( 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 0.000185 6.199305 21.428802 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192921 7.793020 21.447668 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021936 7.674594 24.727913 ( 0.0000, 0.0000, 0.0000) 69 O 3.334093 3.035962 26.551554 ( 0.0000, 0.0000, 0.0000) 70 O 3.234448 0.033801 26.581974 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208811 6.230691 24.514464 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020074 4.697829 24.625258 ( 0.0000, 0.0000, 1.1000) 73 O 1.980456 1.577726 24.702041 ( 0.0000, 0.0000, 0.0000) 74 O 0.450586 3.141773 27.171983 ( 0.0000, 0.0000, 0.0000) 75 H -0.275185 3.490367 27.734225 ( 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 16:30:55 -3.13 +inf -531.833515 3 1 -0.0035 iter: 2 16:31:54 -2.83 -2.39 -535.235244 3 1 -0.0011 iter: 3 16:32:52 -3.03 -1.90 -531.654228 2 1 -0.0036 iter: 4 16:33:51 -3.65 -2.83 -531.617924 2 1 -0.0042 iter: 5 16:34:49 -4.15 -3.22 -531.612442 2 1 -0.0039 iter: 6 16:35:47 -4.54 -3.48 -531.610491 2 1 -0.0027 iter: 7 16:36:46 -5.58 -3.48 -531.613336 2 1 -0.0018 iter: 8 16:37:44 -5.35 -3.41 -531.610081 2 1 -0.0020 iter: 9 16:38:43 -5.38 -3.60 -531.610096 2 1 -0.0022 iter: 10 16:39:41 -5.62 -3.77 -531.610116 2 1 -0.0023 iter: 11 16:40:40 -5.83 -3.84 -531.611005 2 1 -0.0028 iter: 12 16:41:38 -6.35 -3.73 -531.610038 2 1 -0.0030 iter: 13 16:42:37 -6.23 -3.88 -531.610239 2 1 -0.0034 iter: 14 16:43:35 -5.84 -4.00 -531.610280 2 1 -0.0040 iter: 15 16:44:33 -5.77 -4.04 -531.610455 2 1 -0.0039 iter: 16 16:45:32 -6.16 -3.96 -531.609864 2 1 -0.0053 iter: 17 16:46:30 -5.88 -3.67 -531.610166 2 1 -0.0037 iter: 18 16:47:29 -6.23 -4.16 -531.610135 2 1 -0.0057 Converged after 18 iterations. Dipole moment: (-57.950248, -40.886979, -0.037536) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.003716) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000006) 1 O ( 0.000000, 0.000000, -0.000046) 2 O ( 0.000000, 0.000000, -0.000013) 3 O ( 0.000000, 0.000000, -0.000013) 4 O ( 0.000000, 0.000000, -0.000003) 5 O ( 0.000000, 0.000000, 0.000004) 6 O ( 0.000000, 0.000000, -0.000003) 7 O ( 0.000000, 0.000000, -0.000003) 8 O ( 0.000000, 0.000000, -0.000011) 9 O ( 0.000000, 0.000000, -0.000005) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000038) 13 O ( 0.000000, 0.000000, -0.000007) 14 O ( 0.000000, 0.000000, -0.000011) 15 O ( 0.000000, 0.000000, -0.000036) 16 O ( 0.000000, 0.000000, -0.000012) 17 O ( 0.000000, 0.000000, -0.000012) 18 O ( 0.000000, 0.000000, -0.000007) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000003) 21 O ( 0.000000, 0.000000, -0.000003) 22 O ( 0.000000, 0.000000, -0.000018) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, -0.000006) 27 O ( 0.000000, 0.000000, -0.000009) 28 O ( 0.000000, 0.000000, -0.000012) 29 O ( 0.000000, 0.000000, -0.000006) 30 O ( 0.000000, 0.000000, -0.000057) 31 O ( 0.000000, 0.000000, -0.000012) 32 O ( 0.000000, 0.000000, -0.000011) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000003) 35 O ( 0.000000, 0.000000, -0.000003) 36 O ( 0.000000, 0.000000, -0.000003) 37 O ( 0.000000, 0.000000, -0.000015) 38 O ( 0.000000, 0.000000, -0.000026) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000033) 42 O ( 0.000000, 0.000000, -0.000011) 43 O ( 0.000000, 0.000000, -0.000011) 44 O ( 0.000000, 0.000000, -0.000126) 45 O ( 0.000000, 0.000000, -0.000203) 46 O ( 0.000000, 0.000000, -0.000031) 47 Ru ( 0.000000, 0.000000, -0.000136) 48 Ru ( 0.000000, 0.000000, -0.001133) 49 Ru ( 0.000000, 0.000000, -0.000057) 50 Ru ( 0.000000, 0.000000, -0.000008) 51 Ru ( 0.000000, 0.000000, -0.000061) 52 Ru ( 0.000000, 0.000000, 0.000043) 53 Ru ( 0.000000, 0.000000, 0.000023) 54 Ru ( 0.000000, 0.000000, -0.000203) 55 Ru ( 0.000000, 0.000000, -0.000098) 56 Ru ( 0.000000, 0.000000, -0.000422) 57 Ru ( 0.000000, 0.000000, -0.000027) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, 0.000018) 60 Ru ( 0.000000, 0.000000, -0.000033) 61 Ru ( 0.000000, 0.000000, -0.000015) 62 Ru ( 0.000000, 0.000000, -0.000174) 63 Ru ( 0.000000, 0.000000, 0.000109) 64 Ru ( 0.000000, 0.000000, -0.000065) 65 Ru ( 0.000000, 0.000000, 0.000025) 66 Ru ( 0.000000, 0.000000, -0.000024) 67 Ru ( 0.000000, 0.000000, 0.000033) 68 Ru ( 0.000000, 0.000000, 0.000021) 69 O ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000021) 71 Ni ( 0.000000, 0.000000, -0.000181) 72 Ni ( 0.000000, 0.000000, -0.000188) 73 O ( 0.000000, 0.000000, -0.000008) 74 O ( 0.000000, 0.000000, 0.000000) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +396.999081 Potential: -558.067162 External: +0.000000 XC: -395.030336 Entropy (-ST): -0.462957 Local: +24.719760 -------------------------- Free energy: -531.841614 Extrapolated: -531.610135 Dipole-layer corrected work functions: 5.697171, 5.811051 eV Spin contamination: 0.000495 electrons Fermi level: -5.75411 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82802 0.27143 -5.82841 0.27182 0 344 -5.77782 0.20546 -5.77806 0.20584 0 345 -5.72668 0.12206 -5.72689 0.12239 0 346 -5.70321 0.08847 -5.70336 0.08866 1 343 -5.83004 0.27345 -5.83057 0.27396 1 344 -5.80477 0.24455 -5.80491 0.24473 1 345 -5.75564 0.16921 -5.75579 0.16947 1 346 -5.74018 0.14360 -5.74053 0.14417 No gap Forces in eV/Ang: 0 O -0.00252 0.00196 -0.30155 1 O -0.00108 0.02405 0.55372 2 O -0.45421 0.00015 -0.68594 3 O 0.45288 -0.00220 -0.68388 4 O 0.00183 0.00006 0.00631 5 O 0.00859 0.01666 0.19526 6 O 0.02932 -0.01572 -0.04120 7 O -0.03088 -0.01059 -0.04808 8 O -0.00632 -0.00077 -0.03129 9 O 0.01120 -0.03068 -0.02290 10 O 0.00881 0.03045 0.00053 11 O -0.01653 0.02729 0.00090 12 O 0.00128 0.04183 0.02356 13 O 0.00132 -0.02906 0.00946 14 O -0.00574 -0.01082 -0.35068 15 O -0.00154 -0.03023 0.53475 16 O -0.44106 -0.00731 -0.68828 17 O 0.44195 -0.00466 -0.68837 18 O -0.00031 0.01780 0.04309 19 O -0.01284 -0.20114 0.48530 20 O -0.01182 0.00439 -0.04221 21 O 0.01527 -0.00348 -0.04237 22 O 0.01024 0.00560 -0.05522 23 O -0.00116 0.01967 -0.03663 24 O 0.03212 -0.02839 0.00106 25 O -0.02483 -0.03763 -0.00806 26 O 0.00040 0.05783 0.08669 27 O -0.10065 0.02686 0.01354 28 O 0.08723 -0.03702 0.02734 29 O -0.00170 -0.01089 -0.35689 30 O -0.00365 -0.00401 0.61938 31 O -0.44809 0.00625 -0.67158 32 O 0.44856 0.00478 -0.67116 33 O -0.00140 -0.00862 -0.04452 34 O -0.01795 0.07831 0.49988 35 O -0.02324 -0.00088 -0.01660 36 O 0.02145 -0.00257 -0.02127 37 O 0.01458 0.00566 -0.04872 38 O -0.00717 0.01263 0.05594 39 O -0.07891 0.00633 -0.00740 40 O 0.06144 0.01109 -0.00004 41 O 0.01114 -0.00263 0.09035 42 O -0.05749 0.06871 0.01004 43 O 0.03027 0.01549 0.00156 44 O -0.00034 0.02726 1.41578 45 O -0.00324 -0.01585 1.42914 46 O 0.00096 -0.00339 1.34618 47 Ru -0.00060 -0.00246 1.68010 48 Ru 0.00075 -0.00999 -2.38463 49 Ru 0.00031 0.01643 0.23448 50 Ru 0.00717 0.11229 -0.33238 51 Ru 0.00094 -0.12767 0.04538 52 Ru 0.00459 0.02818 -0.01502 53 Ru 0.03652 -0.08752 -0.00517 54 Ru 0.03985 -0.05689 -0.02742 55 Ru 0.00041 0.00076 1.71227 56 Ru 0.00157 0.11762 -2.35070 57 Ru -0.00231 0.00308 0.20152 58 Ru 0.01997 -0.00009 -0.38763 59 Ru -0.00388 -0.03777 0.04052 60 Ru -0.00663 -0.09244 -0.01404 61 Ru -0.03544 0.09484 0.03563 62 Ru 0.00031 0.00531 1.70203 63 Ru 0.00076 -0.10553 -2.35242 64 Ru 0.00619 -0.03716 0.26730 65 Ru 0.00919 -0.07319 -0.36567 66 Ru 0.01227 0.15049 0.04649 67 Ru 0.01162 0.03872 0.01577 68 Ru -0.01107 0.01936 -0.01121 69 O -0.00550 0.02239 -0.02466 70 O 0.00377 -0.02721 -0.00201 71 Ni 0.00941 -0.03107 0.00367 72 Ni 0.01390 -0.01367 -0.00306 73 O -0.04285 0.01360 0.01633 74 O -0.00466 0.00887 -0.00547 75 H -0.02874 0.02286 -0.02760 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195352 -0.002597 20.171478 ( 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 0.024423 -0.051341 23.372179 ( 0.0000, 0.0000, 0.0000) 9 O 3.189620 -0.024167 22.739196 ( 0.0000, 0.0000, 0.0000) 10 O 1.245957 1.542494 21.419361 ( 0.0000, 0.0000, 0.0000) 11 O 5.147908 1.542844 21.425678 ( 0.0000, 0.0000, 0.0000) 12 O 0.009889 -0.037065 25.736098 ( 0.0000, 0.0000, 0.0000) 13 O 4.447163 1.535663 24.620590 ( 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 3.199384 3.105133 20.165611 ( 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 0.021407 3.038677 23.380925 ( 0.0000, 0.0000, 0.0000) 23 O 3.192600 3.098503 22.762718 ( 0.0000, 0.0000, 0.0000) 24 O 1.246273 4.643696 21.419908 ( 0.0000, 0.0000, 0.0000) 25 O 5.151408 4.644413 21.424588 ( 0.0000, 0.0000, 0.0000) 26 O -0.183368 3.159571 25.888423 ( 0.0000, 0.0000, 0.0000) 27 O 4.416718 4.742281 24.628707 ( 0.0000, 0.0000, 0.0000) 28 O 2.008545 4.726951 24.728120 ( 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 3.198703 6.212276 20.168702 ( 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 0.032497 6.225613 23.340203 ( 0.0000, 0.0000, 0.0000) 38 O 3.193135 6.210958 22.548253 ( 0.0000, 0.0000, 0.0000) 39 O 1.235545 7.775275 21.402984 ( 0.0000, 0.0000, 0.0000) 40 O 5.157990 7.772907 21.410655 ( 0.0000, 0.0000, 0.0000) 41 O -0.007393 6.267434 25.876429 ( 0.0000, 0.0000, 0.0000) 42 O 4.427397 7.742107 24.670398 ( 0.0000, 0.0000, 0.0000) 43 O 2.001313 7.735279 24.711040 ( 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 -0.001720 -0.000529 21.410825 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197231 1.550944 21.476864 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223030 -0.012434 24.887165 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027512 1.507229 24.618584 ( 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 0.001664 3.104526 21.446505 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199518 4.624361 21.444879 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222888 3.226913 24.872385 ( 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 0.000231 6.202004 21.429744 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192991 7.793111 21.448296 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021697 7.674511 24.727632 ( 0.0000, 0.0000, 0.0000) 69 O 3.333807 3.036639 26.551301 ( 0.0000, 0.0000, 0.0000) 70 O 3.234414 0.032753 26.581742 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208835 6.229823 24.514641 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020466 4.697038 24.624618 ( 0.0000, 0.0000, 1.1000) 73 O 1.979055 1.578210 24.702862 ( 0.0000, 0.0000, 0.0000) 74 O 0.452839 3.140982 27.174455 ( 0.0000, 0.0000, 0.0000) 75 H -0.274867 3.490684 27.733175 ( 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 16:50:00 -3.21 +inf -532.935608 3 1 -0.0051 iter: 2 16:50:58 -2.10 -2.02 -552.976084 3 1 -0.0015 iter: 3 16:51:57 -2.34 -1.49 -531.842956 4 1 -0.0053 iter: 4 16:52:55 -3.01 -2.46 -531.650621 3 1 -0.0069 iter: 5 16:53:54 -3.33 -2.89 -531.617199 3 1 -0.0078 iter: 6 16:54:52 -4.30 -3.24 -531.617757 3 1 -0.0070 iter: 7 16:55:51 -4.43 -3.39 -531.612969 2 1 -0.0067 iter: 8 16:56:49 -5.11 -3.48 -531.612343 2 1 -0.0094 iter: 9 16:57:47 -5.49 -3.73 -531.612111 2 1 -0.0059 iter: 10 16:58:46 -5.77 -3.79 -531.612175 2 1 -0.0057 iter: 11 16:59:44 -6.14 -3.82 -531.611646 2 1 -0.0080 iter: 12 17:00:43 -6.19 -3.72 -531.612060 2 1 -0.0044 iter: 13 17:01:41 -6.40 -3.87 -531.611943 2 1 -0.0071 iter: 14 17:02:40 -6.32 -3.93 -531.611905 2 1 -0.0007 iter: 15 17:03:38 -6.13 -4.01 -531.611415 2 1 -0.0027 Converged after 15 iterations. Dipole moment: (-58.074794, -40.688938, -0.035734) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.002131) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000005) 1 O ( 0.000000, 0.000000, -0.000005) 2 O ( 0.000000, 0.000000, 0.000029) 3 O ( 0.000000, 0.000000, 0.000028) 4 O ( 0.000000, 0.000000, 0.000018) 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, -0.000014) 9 O ( 0.000000, 0.000000, 0.000020) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000044) 13 O ( 0.000000, 0.000000, -0.000023) 14 O ( 0.000000, 0.000000, 0.000010) 15 O ( 0.000000, 0.000000, -0.000041) 16 O ( 0.000000, 0.000000, 0.000025) 17 O ( 0.000000, 0.000000, 0.000025) 18 O ( 0.000000, 0.000000, 0.000032) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000002) 22 O ( 0.000000, 0.000000, -0.000039) 23 O ( 0.000000, 0.000000, 0.000007) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000004) 26 O ( 0.000000, 0.000000, -0.000017) 27 O ( 0.000000, 0.000000, -0.000047) 28 O ( 0.000000, 0.000000, -0.000057) 29 O ( 0.000000, 0.000000, -0.000005) 30 O ( 0.000000, 0.000000, 0.000026) 31 O ( 0.000000, 0.000000, 0.000025) 32 O ( 0.000000, 0.000000, 0.000025) 33 O ( 0.000000, 0.000000, 0.000008) 34 O ( 0.000000, 0.000000, -0.000002) 35 O ( 0.000000, 0.000000, 0.000005) 36 O ( 0.000000, 0.000000, 0.000005) 37 O ( 0.000000, 0.000000, -0.000019) 38 O ( 0.000000, 0.000000, -0.000078) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000003) 42 O ( 0.000000, 0.000000, -0.000062) 43 O ( 0.000000, 0.000000, -0.000065) 44 O ( 0.000000, 0.000000, -0.000037) 45 O ( 0.000000, 0.000000, 0.000284) 46 O ( 0.000000, 0.000000, -0.000292) 47 Ru ( 0.000000, 0.000000, 0.000305) 48 Ru ( 0.000000, 0.000000, 0.001985) 49 Ru ( 0.000000, 0.000000, 0.000093) 50 Ru ( 0.000000, 0.000000, -0.000048) 51 Ru ( 0.000000, 0.000000, 0.000006) 52 Ru ( 0.000000, 0.000000, 0.000102) 53 Ru ( 0.000000, 0.000000, -0.000023) 54 Ru ( 0.000000, 0.000000, -0.000396) 55 Ru ( 0.000000, 0.000000, 0.000181) 56 Ru ( 0.000000, 0.000000, -0.000020) 57 Ru ( 0.000000, 0.000000, 0.000116) 58 Ru ( 0.000000, 0.000000, -0.000064) 59 Ru ( 0.000000, 0.000000, 0.000062) 60 Ru ( 0.000000, 0.000000, 0.000114) 61 Ru ( 0.000000, 0.000000, -0.000085) 62 Ru ( 0.000000, 0.000000, 0.000398) 63 Ru ( 0.000000, 0.000000, -0.002272) 64 Ru ( 0.000000, 0.000000, 0.000050) 65 Ru ( 0.000000, 0.000000, -0.000064) 66 Ru ( 0.000000, 0.000000, 0.000005) 67 Ru ( 0.000000, 0.000000, 0.000196) 68 Ru ( 0.000000, 0.000000, 0.000007) 69 O ( 0.000000, 0.000000, 0.000024) 70 O ( 0.000000, 0.000000, 0.000017) 71 Ni ( 0.000000, 0.000000, -0.001659) 72 Ni ( 0.000000, 0.000000, -0.000821) 73 O ( 0.000000, 0.000000, -0.000020) 74 O ( 0.000000, 0.000000, -0.000001) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.413209 Potential: -558.466285 External: +0.000000 XC: -395.047700 Entropy (-ST): -0.463049 Local: +24.720887 -------------------------- Free energy: -531.842940 Extrapolated: -531.611415 Dipole-layer corrected work functions: 5.701494, 5.809907 eV Spin contamination: 0.005244 electrons Fermi level: -5.75570 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82809 0.26988 -5.82849 0.27030 0 344 -5.78080 0.20763 -5.78076 0.20758 0 345 -5.72961 0.12414 -5.72968 0.12426 0 346 -5.70473 0.08838 -5.70477 0.08843 1 343 -5.83006 0.27188 -5.83020 0.27202 1 344 -5.80881 0.24770 -5.80922 0.24823 1 345 -5.75592 0.16704 -5.75579 0.16681 1 346 -5.74084 0.14208 -5.74082 0.14204 No gap Forces in eV/Ang: 0 O -0.00259 0.00269 -0.30944 1 O -0.00096 0.02379 0.55177 2 O -0.45900 0.00003 -0.69024 3 O 0.45782 -0.00237 -0.68818 4 O -0.00128 0.00177 0.00628 5 O 0.00682 0.01817 0.19013 6 O 0.02959 -0.01470 -0.04138 7 O -0.03113 -0.00949 -0.04880 8 O 0.00165 0.00691 -0.00983 9 O -0.00022 -0.02226 -0.02639 10 O 0.00780 0.02107 -0.00466 11 O -0.01211 0.02354 -0.00346 12 O 0.00113 0.02631 -0.01259 13 O -0.00633 -0.02577 -0.00120 14 O -0.00559 -0.01063 -0.35773 15 O -0.00159 -0.02933 0.53388 16 O -0.44554 -0.00699 -0.69271 17 O 0.44637 -0.00425 -0.69281 18 O -0.00128 0.01015 0.03012 19 O -0.01152 -0.20540 0.47735 20 O -0.01095 0.00107 -0.04686 21 O 0.01448 -0.00695 -0.04724 22 O -0.00044 0.00882 -0.03169 23 O 0.00322 0.01411 -0.02815 24 O 0.02435 -0.01682 -0.00423 25 O -0.02105 -0.02264 -0.00542 26 O 0.03334 0.03646 0.04989 27 O -0.06240 0.02346 0.00899 28 O 0.05198 -0.02614 0.01939 29 O -0.00177 -0.01277 -0.36682 30 O -0.00372 -0.00384 0.61214 31 O -0.45231 0.00605 -0.67635 32 O 0.45277 0.00452 -0.67591 33 O -0.00155 -0.00711 -0.02801 34 O -0.01970 0.07659 0.49427 35 O -0.02329 0.00213 -0.02090 36 O 0.02167 0.00056 -0.02663 37 O -0.00031 -0.00184 -0.01446 38 O -0.00223 0.01828 0.02536 39 O -0.04321 0.00220 -0.01407 40 O 0.03493 0.00273 -0.01101 41 O 0.00402 0.00370 0.03847 42 O -0.01630 0.05319 0.01216 43 O -0.00150 0.01207 0.00022 44 O -0.00052 0.02843 1.40991 45 O -0.00331 -0.01638 1.42327 46 O 0.00085 -0.00408 1.34195 47 Ru -0.00060 -0.00239 1.66824 48 Ru 0.00065 -0.01060 -2.40969 49 Ru -0.00028 0.01716 0.24157 50 Ru 0.00780 0.10935 -0.33064 51 Ru -0.00274 0.02189 -0.03121 52 Ru -0.00016 -0.00221 -0.00753 53 Ru -0.00755 -0.01511 0.00594 54 Ru -0.00285 0.00579 -0.02497 55 Ru 0.00041 0.00070 1.70111 56 Ru 0.00179 0.11851 -2.37625 57 Ru -0.00246 0.00072 0.20807 58 Ru 0.01987 0.00189 -0.38282 59 Ru 0.00076 0.00545 -0.00951 60 Ru 0.00021 0.00392 -0.01354 61 Ru 0.01154 0.00565 0.00151 62 Ru 0.00035 0.00528 1.68976 63 Ru 0.00097 -0.10607 -2.37729 64 Ru 0.00681 -0.03652 0.25552 65 Ru 0.00903 -0.07180 -0.37998 66 Ru 0.00238 -0.03140 -0.03198 67 Ru 0.00162 0.00494 -0.02538 68 Ru 0.00018 0.02494 0.00619 69 O 0.01031 0.00178 -0.00245 70 O -0.00567 -0.01431 0.00475 71 Ni 0.00036 0.00893 0.00479 72 Ni -0.00092 0.00277 0.00431 73 O -0.02257 0.01879 0.00086 74 O -0.01310 0.01612 -0.00731 75 H -0.01522 0.02412 -0.01114 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195272 -0.002532 20.171898 ( 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 0.024591 -0.050925 23.371520 ( 0.0000, 0.0000, 0.0000) 9 O 3.190012 -0.024826 22.738885 ( 0.0000, 0.0000, 0.0000) 10 O 1.246037 1.542624 21.419351 ( 0.0000, 0.0000, 0.0000) 11 O 5.147708 1.543062 21.425720 ( 0.0000, 0.0000, 0.0000) 12 O 0.009995 -0.036460 25.736405 ( 0.0000, 0.0000, 0.0000) 13 O 4.446900 1.535198 24.620539 ( 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 3.199328 3.105118 20.166561 ( 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 0.021705 3.038488 23.379677 ( 0.0000, 0.0000, 0.0000) 23 O 3.192566 3.098923 22.762195 ( 0.0000, 0.0000, 0.0000) 24 O 1.246706 4.643352 21.419800 ( 0.0000, 0.0000, 0.0000) 25 O 5.151017 4.643811 21.424359 ( 0.0000, 0.0000, 0.0000) 26 O -0.182375 3.161101 25.889862 ( 0.0000, 0.0000, 0.0000) 27 O 4.414943 4.742810 24.629240 ( 0.0000, 0.0000, 0.0000) 28 O 2.009763 4.726154 24.729381 ( 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 3.198642 6.212200 20.167827 ( 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 0.032752 6.226225 23.339172 ( 0.0000, 0.0000, 0.0000) 38 O 3.192894 6.211161 22.549163 ( 0.0000, 0.0000, 0.0000) 39 O 1.234440 7.775463 21.402243 ( 0.0000, 0.0000, 0.0000) 40 O 5.158714 7.773254 21.410281 ( 0.0000, 0.0000, 0.0000) 41 O -0.006906 6.267044 25.877868 ( 0.0000, 0.0000, 0.0000) 42 O 4.426397 7.744009 24.670717 ( 0.0000, 0.0000, 0.0000) 43 O 2.002047 7.735649 24.710938 ( 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 -0.001713 -0.001405 21.410951 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197265 1.550878 21.477145 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223136 -0.011929 24.887524 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027575 1.507211 24.618164 ( 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 0.001597 3.104147 21.446229 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199548 4.624131 21.444647 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222493 3.227017 24.872801 ( 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 0.000172 6.202937 21.429782 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192962 7.793117 21.448453 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021651 7.674796 24.727152 ( 0.0000, 0.0000, 0.0000) 69 O 3.333885 3.036926 26.551240 ( 0.0000, 0.0000, 0.0000) 70 O 3.234364 0.032160 26.581914 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208793 6.229495 24.514689 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020614 4.696862 24.624123 ( 0.0000, 0.0000, 1.1000) 73 O 1.978451 1.578653 24.703258 ( 0.0000, 0.0000, 0.0000) 74 O 0.454169 3.140512 27.176065 ( 0.0000, 0.0000, 0.0000) 75 H -0.274579 3.491035 27.732146 ( 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 17:06:09 -2.89 +inf -536.033900 3 1 -0.0010 iter: 2 17:07:07 -1.88 -1.85 -572.913911 4 1 +0.0006 iter: 3 17:08:05 -2.12 -1.36 -531.695653 4 1 -0.0006 iter: 4 17:09:04 -3.16 -2.75 -531.633639 3 1 -0.0009 iter: 5 17:10:02 -3.65 -3.01 -531.628427 2 1 -0.0007 iter: 6 17:11:00 -4.12 -3.17 -531.619546 2 1 -0.0007 iter: 7 17:11:58 -4.40 -3.12 -531.613768 2 1 -0.0006 iter: 8 17:12:57 -4.87 -3.51 -531.612485 2 1 -0.0006 iter: 9 17:13:55 -4.99 -3.55 -531.611882 2 1 -0.0006 iter: 10 17:14:53 -5.60 -3.73 -531.611276 2 1 -0.0006 iter: 11 17:15:52 -5.63 -3.78 -531.611930 2 1 -0.0006 iter: 12 17:16:50 -6.03 -3.79 -531.611607 2 1 -0.0006 iter: 13 17:17:48 -6.43 -3.92 -531.611700 2 1 -0.0007 iter: 14 17:18:46 -6.58 -3.95 -531.611320 2 1 -0.0006 iter: 15 17:19:45 -6.88 -4.00 -531.611561 2 1 -0.0006 iter: 16 17:20:43 -6.76 -4.06 -531.611374 2 1 -0.0007 Converged after 16 iterations. Dipole moment: (-58.154751, -40.666217, -0.037577) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000557) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000004) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, 0.000007) 3 O ( 0.000000, 0.000000, 0.000007) 4 O ( 0.000000, 0.000000, 0.000008) 5 O ( 0.000000, 0.000000, -0.000002) 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, 0.000005) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000037) 13 O ( 0.000000, 0.000000, -0.000010) 14 O ( 0.000000, 0.000000, 0.000005) 15 O ( 0.000000, 0.000000, 0.000004) 16 O ( 0.000000, 0.000000, 0.000008) 17 O ( 0.000000, 0.000000, 0.000008) 18 O ( 0.000000, 0.000000, 0.000006) 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, -0.000015) 23 O ( 0.000000, 0.000000, 0.000004) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000011) 27 O ( 0.000000, 0.000000, -0.000017) 28 O ( 0.000000, 0.000000, -0.000021) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, 0.000010) 32 O ( 0.000000, 0.000000, 0.000010) 33 O ( 0.000000, 0.000000, 0.000005) 34 O ( 0.000000, 0.000000, -0.000001) 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, -0.000027) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000026) 42 O ( 0.000000, 0.000000, -0.000022) 43 O ( 0.000000, 0.000000, -0.000024) 44 O ( 0.000000, 0.000000, 0.000007) 45 O ( 0.000000, 0.000000, 0.000037) 46 O ( 0.000000, 0.000000, -0.000005) 47 Ru ( 0.000000, 0.000000, 0.000115) 48 Ru ( 0.000000, 0.000000, 0.000084) 49 Ru ( 0.000000, 0.000000, 0.000017) 50 Ru ( 0.000000, 0.000000, -0.000026) 51 Ru ( 0.000000, 0.000000, 0.000012) 52 Ru ( 0.000000, 0.000000, 0.000079) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000188) 55 Ru ( 0.000000, 0.000000, 0.000039) 56 Ru ( 0.000000, 0.000000, 0.000069) 57 Ru ( 0.000000, 0.000000, -0.000027) 58 Ru ( 0.000000, 0.000000, -0.000023) 59 Ru ( 0.000000, 0.000000, 0.000023) 60 Ru ( 0.000000, 0.000000, 0.000061) 61 Ru ( 0.000000, 0.000000, -0.000023) 62 Ru ( 0.000000, 0.000000, 0.000168) 63 Ru ( 0.000000, 0.000000, -0.000055) 64 Ru ( 0.000000, 0.000000, 0.000070) 65 Ru ( 0.000000, 0.000000, -0.000022) 66 Ru ( 0.000000, 0.000000, 0.000014) 67 Ru ( 0.000000, 0.000000, 0.000066) 68 Ru ( 0.000000, 0.000000, -0.000113) 69 O ( 0.000000, 0.000000, 0.000010) 70 O ( 0.000000, 0.000000, 0.000007) 71 Ni ( 0.000000, 0.000000, -0.000490) 72 Ni ( 0.000000, 0.000000, -0.000312) 73 O ( 0.000000, 0.000000, -0.000010) 74 O ( 0.000000, 0.000000, -0.000001) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.891014 Potential: -558.908083 External: +0.000000 XC: -395.082294 Entropy (-ST): -0.462052 Local: +24.719016 -------------------------- Free energy: -531.842399 Extrapolated: -531.611374 Dipole-layer corrected work functions: 5.700551, 5.814556 eV Spin contamination: 0.001211 electrons Fermi level: -5.75755 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83091 0.27088 -5.83088 0.27084 0 344 -5.78179 0.20628 -5.78186 0.20640 0 345 -5.73089 0.12326 -5.73097 0.12338 0 346 -5.70606 0.08771 -5.70609 0.08774 1 343 -5.83326 0.27322 -5.83320 0.27317 1 344 -5.81011 0.24699 -5.81026 0.24718 1 345 -5.75872 0.16862 -5.75868 0.16854 1 346 -5.74303 0.14263 -5.74301 0.14259 No gap Forces in eV/Ang: 0 O -0.00248 0.00254 -0.29797 1 O -0.00093 0.02354 0.55627 2 O -0.45567 0.00006 -0.68983 3 O 0.45457 -0.00240 -0.68785 4 O -0.00103 -0.00814 0.00184 5 O 0.00665 0.01597 0.20275 6 O 0.02723 -0.01400 -0.03692 7 O -0.02872 -0.00879 -0.04461 8 O -0.00180 -0.01138 0.02499 9 O -0.00717 -0.00710 -0.03187 10 O 0.00402 0.01310 -0.00279 11 O -0.00268 0.00980 -0.00205 12 O -0.00436 0.00799 -0.03260 13 O -0.00438 -0.00944 -0.00519 14 O -0.00497 -0.01092 -0.34649 15 O -0.00155 -0.02913 0.53889 16 O -0.44213 -0.00693 -0.69248 17 O 0.44291 -0.00423 -0.69248 18 O -0.00022 0.00661 0.00744 19 O -0.01207 -0.20749 0.48878 20 O -0.01220 0.00017 -0.04267 21 O 0.01558 -0.00771 -0.04323 22 O -0.00159 -0.00552 0.00600 23 O 0.00587 0.00423 -0.02014 24 O 0.00190 -0.00223 0.00039 25 O -0.00553 -0.00026 0.00053 26 O 0.04545 0.00620 0.02142 27 O -0.01168 0.00937 0.01688 28 O 0.01704 0.00212 0.00849 29 O -0.00176 -0.01334 -0.35496 30 O -0.00379 -0.00364 0.61639 31 O -0.44888 0.00599 -0.67630 32 O 0.44933 0.00444 -0.67583 33 O -0.00194 -0.00941 0.00295 34 O -0.01989 0.07850 0.50650 35 O -0.02326 0.00221 -0.01655 36 O 0.02165 0.00064 -0.02227 37 O -0.00763 -0.01551 0.03488 38 O 0.00198 0.00964 0.02026 39 O 0.00598 0.00367 0.00193 40 O 0.00396 0.00421 -0.00150 41 O 0.00346 0.01895 -0.00197 42 O 0.01944 -0.00726 0.00169 43 O -0.02061 -0.00971 -0.00769 44 O -0.00052 0.02888 1.41315 45 O -0.00328 -0.01669 1.42630 46 O 0.00080 -0.00430 1.34556 47 Ru -0.00070 -0.00248 1.66671 48 Ru 0.00061 -0.01035 -2.39094 49 Ru -0.00048 0.01801 0.25194 50 Ru 0.00779 0.11102 -0.32108 51 Ru -0.00585 0.04887 -0.03234 52 Ru -0.00046 -0.00052 -0.00879 53 Ru -0.00821 -0.03517 0.01565 54 Ru -0.00682 0.01920 -0.00768 55 Ru 0.00040 0.00061 1.70065 56 Ru 0.00187 0.11821 -2.35731 57 Ru -0.00258 0.00033 0.21922 58 Ru 0.01974 0.00225 -0.37434 59 Ru 0.00404 0.01887 -0.00565 60 Ru -0.00381 0.00312 0.00649 61 Ru 0.00423 0.01791 0.00582 62 Ru 0.00036 0.00538 1.68876 63 Ru 0.00107 -0.10615 -2.35829 64 Ru 0.00662 -0.03711 0.26022 65 Ru 0.00924 -0.07302 -0.36526 66 Ru 0.00480 -0.05216 -0.03045 67 Ru -0.00018 0.00633 -0.01039 68 Ru 0.00001 -0.00369 0.05485 69 O 0.01250 -0.00009 0.01704 70 O -0.00454 -0.01208 0.01107 71 Ni -0.00525 0.03299 0.00307 72 Ni 0.00285 0.01656 0.02211 73 O 0.01347 0.01032 -0.00478 74 O -0.02645 0.02789 -0.04115 75 H -0.01471 0.03075 0.01477 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195269 -0.002691 20.171788 ( 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 0.024524 -0.050962 23.371943 ( 0.0000, 0.0000, 0.0000) 9 O 3.189859 -0.024758 22.738603 ( 0.0000, 0.0000, 0.0000) 10 O 1.246079 1.542836 21.419297 ( 0.0000, 0.0000, 0.0000) 11 O 5.147717 1.543173 21.425672 ( 0.0000, 0.0000, 0.0000) 12 O 0.009892 -0.036567 25.735982 ( 0.0000, 0.0000, 0.0000) 13 O 4.446811 1.535331 24.620434 ( 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 3.199330 3.105233 20.166497 ( 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 0.021588 3.038430 23.379881 ( 0.0000, 0.0000, 0.0000) 23 O 3.192635 3.098900 22.762076 ( 0.0000, 0.0000, 0.0000) 24 O 1.246665 4.643413 21.419829 ( 0.0000, 0.0000, 0.0000) 25 O 5.150996 4.643916 21.424412 ( 0.0000, 0.0000, 0.0000) 26 O -0.182063 3.161190 25.889322 ( 0.0000, 0.0000, 0.0000) 27 O 4.415026 4.742752 24.629403 ( 0.0000, 0.0000, 0.0000) 28 O 2.009855 4.726333 24.729341 ( 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 3.198626 6.212140 20.168010 ( 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 0.032617 6.225863 23.339504 ( 0.0000, 0.0000, 0.0000) 38 O 3.192963 6.211204 22.549248 ( 0.0000, 0.0000, 0.0000) 39 O 1.234634 7.775454 21.402360 ( 0.0000, 0.0000, 0.0000) 40 O 5.158647 7.773286 21.410306 ( 0.0000, 0.0000, 0.0000) 41 O -0.006930 6.267220 25.877959 ( 0.0000, 0.0000, 0.0000) 42 O 4.426723 7.743724 24.670643 ( 0.0000, 0.0000, 0.0000) 43 O 2.001818 7.735674 24.710780 ( 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 -0.001707 -0.001182 21.410752 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197258 1.550929 21.477114 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223121 -0.011732 24.887731 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027506 1.507472 24.618275 ( 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 0.001645 3.104333 21.446042 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199534 4.624225 21.444782 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222566 3.227309 24.873004 ( 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 0.000187 6.202620 21.429498 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192945 7.793223 21.448462 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021718 7.674785 24.727043 ( 0.0000, 0.0000, 0.0000) 69 O 3.334051 3.036840 26.551307 ( 0.0000, 0.0000, 0.0000) 70 O 3.234288 0.032188 26.582050 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208736 6.229803 24.514575 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020626 4.697329 24.624214 ( 0.0000, 0.0000, 1.1000) 73 O 1.978834 1.578740 24.703082 ( 0.0000, 0.0000, 0.0000) 74 O 0.453713 3.140794 27.175696 ( 0.0000, 0.0000, 0.0000) 75 H -0.274695 3.491404 27.732291 ( 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 17:23:13 -4.43 +inf -531.690319 2 1 -0.0009 iter: 2 17:24:12 -3.47 -2.69 -532.953517 3 1 -0.0014 iter: 3 17:25:10 -3.58 -2.00 -531.610952 3 1 -0.0010 iter: 4 17:26:08 -4.43 -3.66 -531.610914 2 1 -0.0011 iter: 5 17:27:06 -4.88 -3.83 -531.611087 2 1 -0.0010 iter: 6 17:28:05 -5.40 -4.05 -531.611035 2 1 -0.0010 iter: 7 17:29:03 -5.65 -4.06 -531.611491 2 1 -0.0012 iter: 8 17:30:01 -6.41 -4.13 -531.611182 2 1 -0.0013 Converged after 8 iterations. Dipole moment: (-58.154591, -40.671046, -0.037410) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.001067) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000004) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, 0.000006) 3 O ( 0.000000, 0.000000, 0.000006) 4 O ( 0.000000, 0.000000, 0.000007) 5 O ( 0.000000, 0.000000, -0.000003) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000002) 9 O ( 0.000000, 0.000000, 0.000009) 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, -0.000013) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, 0.000003) 16 O ( 0.000000, 0.000000, 0.000007) 17 O ( 0.000000, 0.000000, 0.000007) 18 O ( 0.000000, 0.000000, 0.000006) 19 O ( 0.000000, 0.000000, -0.000004) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000018) 23 O ( 0.000000, 0.000000, 0.000006) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, -0.000010) 27 O ( 0.000000, 0.000000, -0.000019) 28 O ( 0.000000, 0.000000, -0.000023) 29 O ( 0.000000, 0.000000, 0.000003) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, 0.000010) 32 O ( 0.000000, 0.000000, 0.000010) 33 O ( 0.000000, 0.000000, 0.000004) 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, -0.000013) 38 O ( 0.000000, 0.000000, -0.000027) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000043) 42 O ( 0.000000, 0.000000, -0.000027) 43 O ( 0.000000, 0.000000, -0.000029) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, 0.000010) 46 O ( 0.000000, 0.000000, 0.000008) 47 Ru ( 0.000000, 0.000000, 0.000104) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, -0.000015) 51 Ru ( 0.000000, 0.000000, 0.000016) 52 Ru ( 0.000000, 0.000000, 0.000078) 53 Ru ( 0.000000, 0.000000, -0.000006) 54 Ru ( 0.000000, 0.000000, -0.000222) 55 Ru ( 0.000000, 0.000000, 0.000040) 56 Ru ( 0.000000, 0.000000, 0.000043) 57 Ru ( 0.000000, 0.000000, -0.000014) 58 Ru ( 0.000000, 0.000000, -0.000015) 59 Ru ( 0.000000, 0.000000, 0.000024) 60 Ru ( 0.000000, 0.000000, 0.000061) 61 Ru ( 0.000000, 0.000000, -0.000041) 62 Ru ( 0.000000, 0.000000, 0.000144) 63 Ru ( 0.000000, 0.000000, 0.000015) 64 Ru ( 0.000000, 0.000000, 0.000030) 65 Ru ( 0.000000, 0.000000, -0.000019) 66 Ru ( 0.000000, 0.000000, 0.000016) 67 Ru ( 0.000000, 0.000000, 0.000068) 68 Ru ( 0.000000, 0.000000, -0.000151) 69 O ( 0.000000, 0.000000, 0.000006) 70 O ( 0.000000, 0.000000, 0.000004) 71 Ni ( 0.000000, 0.000000, -0.000627) 72 Ni ( 0.000000, 0.000000, -0.000383) 73 O ( 0.000000, 0.000000, -0.000012) 74 O ( 0.000000, 0.000000, -0.000001) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +396.738092 Potential: -557.807158 External: +0.000000 XC: -395.025741 Entropy (-ST): -0.462849 Local: +24.715050 -------------------------- Free energy: -531.842607 Extrapolated: -531.611182 Dipole-layer corrected work functions: 5.699390, 5.812887 eV Spin contamination: 0.000946 electrons Fermi level: -5.75614 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82925 0.27062 -5.82923 0.27060 0 344 -5.78057 0.20660 -5.78068 0.20676 0 345 -5.72968 0.12357 -5.72979 0.12374 0 346 -5.70512 0.08832 -5.70516 0.08837 1 343 -5.83151 0.27290 -5.83148 0.27287 1 344 -5.80886 0.24721 -5.80906 0.24747 1 345 -5.75666 0.16754 -5.75663 0.16748 1 346 -5.74159 0.14259 -5.74158 0.14258 No gap Forces in eV/Ang: 0 O -0.00232 0.00245 -0.30285 1 O -0.00100 0.02371 0.55098 2 O -0.45834 0.00005 -0.68876 3 O 0.45723 -0.00242 -0.68673 4 O 0.00069 -0.01818 -0.01358 5 O 0.00720 0.01730 0.20657 6 O 0.03038 -0.01373 -0.03783 7 O -0.03192 -0.00850 -0.04543 8 O -0.00460 -0.02893 0.05282 9 O -0.01297 0.00927 -0.02388 10 O -0.00005 0.00273 -0.00243 11 O 0.00790 -0.01048 -0.00258 12 O -0.00568 -0.00530 -0.03764 13 O 0.00797 0.01003 0.00827 14 O -0.00625 -0.01218 -0.35072 15 O -0.00156 -0.02925 0.53187 16 O -0.44475 -0.00706 -0.69162 17 O 0.44556 -0.00432 -0.69172 18 O 0.00127 0.00251 -0.02922 19 O -0.01258 -0.20549 0.48672 20 O -0.00953 -0.00037 -0.04369 21 O 0.01302 -0.00840 -0.04425 22 O -0.00691 -0.02071 0.03711 23 O 0.00324 -0.00472 0.00115 24 O -0.02300 0.01491 0.00507 25 O 0.01664 0.02781 0.00670 26 O 0.00993 -0.03569 0.04385 27 O 0.05714 -0.01981 0.00660 28 O -0.02956 0.03708 -0.00988 29 O -0.00175 -0.01079 -0.35903 30 O -0.00375 -0.00379 0.61635 31 O -0.45170 0.00614 -0.67497 32 O 0.45214 0.00457 -0.67450 33 O -0.00172 -0.00695 0.03807 34 O -0.01959 0.07735 0.51410 35 O -0.02017 0.00259 -0.01669 36 O 0.01858 0.00099 -0.02244 37 O -0.00697 -0.04613 0.08032 38 O 0.00604 -0.00535 -0.01085 39 O 0.06094 -0.00049 0.01563 40 O -0.03330 -0.00166 0.00483 41 O -0.00318 0.03232 -0.03805 42 O 0.05553 -0.07595 -0.00664 43 O -0.04353 -0.01576 -0.00561 44 O -0.00052 0.02858 1.41182 45 O -0.00346 -0.01637 1.42530 46 O 0.00084 -0.00418 1.34298 47 Ru -0.00068 -0.00244 1.68543 48 Ru 0.00063 -0.01072 -2.39696 49 Ru -0.00022 0.01644 0.24823 50 Ru 0.00751 0.11418 -0.33287 51 Ru -0.00580 0.04394 -0.02065 52 Ru -0.00170 -0.00525 0.00334 53 Ru -0.01745 -0.01951 -0.00664 54 Ru -0.00963 0.01368 -0.01008 55 Ru 0.00048 0.00062 1.71833 56 Ru 0.00180 0.11844 -2.36365 57 Ru -0.00250 0.00071 0.21915 58 Ru 0.01966 0.00080 -0.38777 59 Ru 0.00263 0.00578 -0.00035 60 Ru -0.00110 0.01078 0.00401 61 Ru 0.00917 -0.00667 -0.01694 62 Ru 0.00029 0.00528 1.70716 63 Ru 0.00100 -0.10600 -2.36438 64 Ru 0.00674 -0.03673 0.24700 65 Ru 0.00896 -0.07349 -0.37398 66 Ru 0.00074 -0.04154 -0.01957 67 Ru -0.00205 -0.00234 -0.01184 68 Ru -0.00586 -0.00092 0.05586 69 O 0.01190 -0.00619 0.02925 70 O -0.00432 -0.00416 0.01462 71 Ni -0.00335 0.03196 0.00556 72 Ni 0.00057 0.01664 0.02179 73 O 0.04336 -0.01340 -0.00050 74 O -0.03472 0.00517 -0.08750 75 H -0.01525 0.03040 0.01529 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru 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 3.194833 -0.009131 20.168639 ( 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 0.022139 -0.051161 23.388087 ( 0.0000, 0.0000, 0.0000) 9 O 3.184655 -0.023824 22.725608 ( 0.0000, 0.0000, 0.0000) 10 O 1.248046 1.552076 21.417068 ( 0.0000, 0.0000, 0.0000) 11 O 5.147514 1.548592 21.423836 ( 0.0000, 0.0000, 0.0000) 12 O 0.005767 -0.039935 25.718858 ( 0.0000, 0.0000, 0.0000) 13 O 4.441903 1.539526 24.615420 ( 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 3.199257 3.109973 20.166777 ( 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 0.017759 3.035524 23.385189 ( 0.0000, 0.0000, 0.0000) 23 O 3.195505 3.099082 22.755328 ( 0.0000, 0.0000, 0.0000) 24 O 1.246312 4.644933 21.420767 ( 0.0000, 0.0000, 0.0000) 25 O 5.148741 4.646424 21.425953 ( 0.0000, 0.0000, 0.0000) 26 O -0.165191 3.169484 25.869443 ( 0.0000, 0.0000, 0.0000) 27 O 4.413102 4.742000 24.638395 ( 0.0000, 0.0000, 0.0000) 28 O 2.017309 4.731289 24.731646 ( 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 3.197761 6.209299 20.172976 ( 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 0.027499 6.213127 23.350291 ( 0.0000, 0.0000, 0.0000) 38 O 3.195123 6.213648 22.555916 ( 0.0000, 0.0000, 0.0000) 39 O 1.239469 7.775733 21.405209 ( 0.0000, 0.0000, 0.0000) 40 O 5.158050 7.775816 21.410432 ( 0.0000, 0.0000, 0.0000) 41 O -0.006379 6.273036 25.886542 ( 0.0000, 0.0000, 0.0000) 42 O 4.437391 7.737629 24.668408 ( 0.0000, 0.0000, 0.0000) 43 O 1.994614 7.737296 24.703551 ( 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 -0.001470 0.006053 21.402845 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197072 1.553122 21.476291 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223270 -0.002407 24.897683 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.024875 1.518893 24.622727 ( 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 0.003605 3.111760 21.437338 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198833 4.627198 21.450459 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223796 3.241159 24.883280 ( 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 0.000800 6.191560 21.417602 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192132 7.798008 21.450131 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.024646 7.674348 24.720869 ( 0.0000, 0.0000, 0.0000) 69 O 3.341160 3.034233 26.554087 ( 0.0000, 0.0000, 0.0000) 70 O 3.230945 0.031621 26.588184 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.205935 6.242257 24.509754 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021760 4.716967 24.626736 ( 0.0000, 0.0000, 1.1000) 73 O 1.993613 1.583989 24.696658 ( 0.0000, 0.0000, 0.0000) 74 O 0.438420 3.151905 27.165622 ( 0.0000, 0.0000, 0.0000) 75 H -0.278472 3.507900 27.736271 ( 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 17:32:32 -1.73 +inf -533.895738 3 1 -0.0004 iter: 2 17:33:30 -1.90 -2.01 -555.937008 4 1 -0.0006 iter: 3 17:34:29 -2.21 -1.42 -531.712520 3 1 -0.0012 iter: 4 17:35:27 -3.24 -2.57 -531.607005 3 1 -0.0014 iter: 5 17:36:25 -3.71 -2.83 -531.595485 2 1 -0.0016 iter: 6 17:37:23 -3.93 -2.93 -531.582046 3 1 -0.0017 iter: 7 17:38:22 -4.17 -3.00 -531.589031 2 1 -0.0018 iter: 8 17:39:20 -4.75 -2.94 -531.577915 2 1 -0.0022 iter: 9 17:40:18 -4.65 -3.06 -531.575390 2 1 -0.0020 iter: 10 17:41:16 -4.68 -3.19 -531.574320 2 1 -0.0022 iter: 11 17:42:14 -4.78 -3.24 -531.580646 2 1 -0.0025 iter: 12 17:43:13 -5.13 -3.09 -531.573309 2 1 -0.0025 iter: 13 17:44:11 -5.12 -3.31 -531.574018 2 1 -0.0030 iter: 14 17:45:09 -4.83 -3.33 -531.573837 2 1 -0.0018 iter: 15 17:46:08 -4.70 -3.40 -531.574981 2 1 -0.0018 iter: 16 17:47:06 -5.24 -3.36 -531.577593 2 1 -0.0020 iter: 17 17:48:04 -4.98 -3.10 -531.572819 2 1 -0.0022 iter: 18 17:49:02 -5.16 -3.58 -531.572640 2 1 -0.0024 iter: 19 17:50:00 -5.32 -3.62 -531.572671 2 1 -0.0025 iter: 20 17:50:59 -5.54 -3.63 -531.573501 2 1 -0.0027 iter: 21 17:51:57 -5.70 -3.27 -531.572085 2 1 -0.0030 iter: 22 17:52:55 -6.06 -3.75 -531.571950 2 1 -0.0033 iter: 23 17:53:53 -6.11 -3.80 -531.571837 2 1 -0.0036 iter: 24 17:54:51 -5.79 -3.85 -531.571588 2 1 -0.0041 iter: 25 17:55:50 -5.81 -3.53 -531.572269 2 1 -0.0040 iter: 26 17:56:48 -5.76 -3.75 -531.571533 2 1 -0.0049 iter: 27 17:57:46 -5.72 -4.06 -531.571498 2 1 -0.0031 iter: 28 17:58:44 -5.78 -4.12 -531.571257 2 1 -0.0041 iter: 29 17:59:43 -6.43 -3.91 -531.571791 2 1 -0.0020 iter: 30 18:00:41 -6.34 -4.06 -531.571482 2 1 -0.0035 Converged after 30 iterations. Dipole moment: (-58.396529, -40.797132, -0.025802) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.003089) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000004) 1 O ( 0.000000, 0.000000, 0.000010) 2 O ( 0.000000, 0.000000, 0.000003) 3 O ( 0.000000, 0.000000, 0.000003) 4 O ( 0.000000, 0.000000, 0.000023) 5 O ( 0.000000, 0.000000, 0.000003) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000019) 9 O ( 0.000000, 0.000000, 0.000027) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000028) 13 O ( 0.000000, 0.000000, -0.000029) 14 O ( 0.000000, 0.000000, -0.000006) 15 O ( 0.000000, 0.000000, 0.000010) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000024) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, -0.000002) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000033) 23 O ( 0.000000, 0.000000, 0.000016) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000005) 26 O ( 0.000000, 0.000000, -0.000016) 27 O ( 0.000000, 0.000000, -0.000074) 28 O ( 0.000000, 0.000000, -0.000089) 29 O ( 0.000000, 0.000000, -0.000008) 30 O ( 0.000000, 0.000000, 0.000019) 31 O ( 0.000000, 0.000000, 0.000003) 32 O ( 0.000000, 0.000000, 0.000003) 33 O ( 0.000000, 0.000000, 0.000011) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, 0.000003) 36 O ( 0.000000, 0.000000, 0.000002) 37 O ( 0.000000, 0.000000, -0.000030) 38 O ( 0.000000, 0.000000, -0.000105) 39 O ( 0.000000, 0.000000, -0.000005) 40 O ( 0.000000, 0.000000, -0.000004) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, -0.000091) 43 O ( 0.000000, 0.000000, -0.000093) 44 O ( 0.000000, 0.000000, 0.000057) 45 O ( 0.000000, 0.000000, 0.000072) 46 O ( 0.000000, 0.000000, 0.000044) 47 Ru ( 0.000000, 0.000000, 0.000039) 48 Ru ( 0.000000, 0.000000, 0.000281) 49 Ru ( 0.000000, 0.000000, -0.000006) 50 Ru ( 0.000000, 0.000000, -0.000028) 51 Ru ( 0.000000, 0.000000, -0.000047) 52 Ru ( 0.000000, 0.000000, 0.000199) 53 Ru ( 0.000000, 0.000000, -0.000086) 54 Ru ( 0.000000, 0.000000, -0.000295) 55 Ru ( 0.000000, 0.000000, -0.000005) 56 Ru ( 0.000000, 0.000000, 0.000238) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000081) 60 Ru ( 0.000000, 0.000000, 0.000158) 61 Ru ( 0.000000, 0.000000, -0.000186) 62 Ru ( 0.000000, 0.000000, -0.000014) 63 Ru ( 0.000000, 0.000000, 0.000167) 64 Ru ( 0.000000, 0.000000, -0.000017) 65 Ru ( 0.000000, 0.000000, 0.000004) 66 Ru ( 0.000000, 0.000000, 0.000029) 67 Ru ( 0.000000, 0.000000, 0.000263) 68 Ru ( 0.000000, 0.000000, 0.000263) 69 O ( 0.000000, 0.000000, 0.000029) 70 O ( 0.000000, 0.000000, 0.000007) 71 Ni ( 0.000000, 0.000000, -0.002515) 72 Ni ( 0.000000, 0.000000, -0.001389) 73 O ( 0.000000, 0.000000, -0.000021) 74 O ( 0.000000, 0.000000, 0.000006) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +398.369426 Potential: -559.115882 External: +0.000000 XC: -395.322592 Entropy (-ST): -0.463872 Local: +24.729503 -------------------------- Free energy: -531.803418 Extrapolated: -531.571482 Dipole-layer corrected work functions: 5.699597, 5.777879 eV Spin contamination: 0.002676 electrons Fermi level: -5.73874 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.81225 0.27103 -5.81213 0.27091 0 344 -5.76289 0.20616 -5.76306 0.20642 0 345 -5.71166 0.12261 -5.71188 0.12295 0 346 -5.68763 0.08820 -5.68769 0.08828 1 343 -5.81429 0.27308 -5.81412 0.27290 1 344 -5.79006 0.24541 -5.79070 0.24623 1 345 -5.73934 0.16767 -5.73933 0.16765 1 346 -5.72651 0.14640 -5.72644 0.14628 No gap Forces in eV/Ang: 0 O -0.00258 0.00678 -0.30096 1 O -0.00070 0.02493 0.55545 2 O -0.45257 0.00060 -0.69175 3 O 0.45099 -0.00125 -0.68941 4 O 0.00908 0.10578 0.04963 5 O 0.00977 0.03597 0.17384 6 O 0.02565 -0.01325 -0.03061 7 O -0.02706 -0.00618 -0.03740 8 O 0.00826 0.10721 -0.40182 9 O 0.02024 0.04906 0.17721 10 O -0.05872 -0.06771 -0.03233 11 O 0.03467 -0.03289 -0.03878 12 O 0.05493 0.18639 0.21435 13 O 0.06202 -0.00191 0.10354 14 O -0.00577 -0.01296 -0.35076 15 O -0.00184 -0.03376 0.54274 16 O -0.44052 -0.00705 -0.69504 17 O 0.44131 -0.00402 -0.69534 18 O 0.00220 -0.00332 -0.01213 19 O -0.00646 -0.16901 0.44663 20 O -0.01392 0.00601 -0.04349 21 O 0.01671 -0.00338 -0.04277 22 O 0.01513 0.14976 -0.15817 23 O -0.00872 0.04673 0.14941 24 O 0.04926 -0.03380 -0.04587 25 O 0.02314 -0.05426 -0.06328 26 O -0.22628 0.20900 0.23698 27 O 0.04369 0.25980 -0.08244 28 O -0.15322 0.15328 -0.03542 29 O -0.00138 -0.00805 -0.36021 30 O -0.00219 -0.00608 0.62141 31 O -0.44714 0.00587 -0.67833 32 O 0.44722 0.00398 -0.67811 33 O 0.00248 0.04674 -0.06160 34 O -0.01484 0.06397 0.45914 35 O -0.02936 -0.00486 -0.01669 36 O 0.02740 -0.00702 -0.02317 37 O 0.05459 0.08370 -0.25251 38 O -0.02333 0.02999 -0.08708 39 O -0.16264 -0.01354 -0.05124 40 O 0.05907 -0.03511 -0.03863 41 O 0.01624 0.04229 -0.08354 42 O -0.27705 0.18816 0.03818 43 O 0.13923 0.11839 0.05606 44 O -0.00040 0.02810 1.40905 45 O -0.00390 -0.01310 1.42297 46 O 0.00152 -0.00280 1.34121 47 Ru 0.00006 -0.00239 1.66780 48 Ru 0.00128 -0.01305 -2.40234 49 Ru 0.00037 -0.01319 0.21961 50 Ru 0.00478 0.09973 -0.35183 51 Ru 0.02031 -0.14393 0.23400 52 Ru 0.01388 0.01031 -0.02468 53 Ru 0.05590 -0.07069 -0.27501 54 Ru 0.14624 -0.33865 -0.17792 55 Ru 0.00043 0.00088 1.69896 56 Ru 0.00142 0.11687 -2.36544 57 Ru -0.00253 0.02502 0.22796 58 Ru 0.01837 -0.00692 -0.40574 59 Ru -0.06799 -0.18920 0.17847 60 Ru 0.02158 -0.01553 -0.04257 61 Ru 0.06227 -0.26188 -0.24313 62 Ru 0.00011 0.00496 1.68996 63 Ru 0.00008 -0.10094 -2.36747 64 Ru 0.00360 -0.04529 0.30079 65 Ru 0.00813 -0.06415 -0.38274 66 Ru -0.02495 0.34724 0.22596 67 Ru 0.04241 -0.12814 -0.04144 68 Ru -0.07575 0.00868 0.09031 69 O -0.01768 0.02867 0.17428 70 O 0.01972 -0.03259 0.10263 71 Ni 0.11521 -0.12513 0.07668 72 Ni 0.02226 -0.21341 0.03058 73 O -0.26328 0.00395 0.05217 74 O 0.19658 -0.07160 0.13140 75 H -0.10023 0.00984 -0.19046 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195191 -0.003357 20.171521 ( 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 0.024271 -0.050705 23.373334 ( 0.0000, 0.0000, 0.0000) 9 O 3.189345 -0.024651 22.737076 ( 0.0000, 0.0000, 0.0000) 10 O 1.246268 1.543932 21.419042 ( 0.0000, 0.0000, 0.0000) 11 O 5.147697 1.543862 21.425454 ( 0.0000, 0.0000, 0.0000) 12 O 0.009508 -0.036780 25.734291 ( 0.0000, 0.0000, 0.0000) 13 O 4.446228 1.535774 24.619870 ( 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 3.199316 3.105746 20.166670 ( 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 0.021191 3.038203 23.380255 ( 0.0000, 0.0000, 0.0000) 23 O 3.192976 3.099024 22.761308 ( 0.0000, 0.0000, 0.0000) 24 O 1.246721 4.643509 21.419849 ( 0.0000, 0.0000, 0.0000) 25 O 5.150677 4.644076 21.424472 ( 0.0000, 0.0000, 0.0000) 26 O -0.179886 3.162517 25.887251 ( 0.0000, 0.0000, 0.0000) 27 O 4.414586 4.743018 24.630561 ( 0.0000, 0.0000, 0.0000) 28 O 2.010762 4.727023 24.729857 ( 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 3.198504 6.211808 20.168475 ( 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 0.032023 6.224404 23.340441 ( 0.0000, 0.0000, 0.0000) 38 O 3.193170 6.211577 22.550224 ( 0.0000, 0.0000, 0.0000) 39 O 1.234925 7.775503 21.402579 ( 0.0000, 0.0000, 0.0000) 40 O 5.158702 7.773641 21.410257 ( 0.0000, 0.0000, 0.0000) 41 O -0.006812 6.267915 25.878906 ( 0.0000, 0.0000, 0.0000) 42 O 4.427676 7.743487 24.670443 ( 0.0000, 0.0000, 0.0000) 43 O 2.001157 7.736116 24.709886 ( 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 -0.001683 -0.000430 21.409968 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197255 1.551191 21.477030 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223247 -0.010654 24.888613 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027342 1.508461 24.618547 ( 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 0.001805 3.105033 21.445192 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199455 4.624561 21.445497 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222747 3.228745 24.874114 ( 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 0.000228 6.201639 21.428205 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192881 7.793652 21.448686 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.022002 7.674768 24.726384 ( 0.0000, 0.0000, 0.0000) 69 O 3.334928 3.036651 26.551823 ( 0.0000, 0.0000, 0.0000) 70 O 3.233854 0.031865 26.582859 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208505 6.231305 24.514108 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020831 4.699433 24.624596 ( 0.0000, 0.0000, 1.1000) 73 O 1.980326 1.579454 24.702277 ( 0.0000, 0.0000, 0.0000) 74 O 0.452023 3.142145 27.174893 ( 0.0000, 0.0000, 0.0000) 75 H -0.275257 3.493728 27.732560 ( 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 18:03:12 -1.83 +inf -531.844247 3 1 -0.0048 iter: 2 18:04:10 -2.46 -2.39 -534.422744 4 1 -0.0013 iter: 3 18:05:09 -2.98 -1.96 -531.643467 3 1 -0.0040 iter: 4 18:06:07 -3.66 -2.89 -531.634028 3 1 -0.0042 iter: 5 18:07:05 -4.02 -2.92 -531.623773 2 1 -0.0041 iter: 6 18:08:03 -4.23 -3.05 -531.621769 2 1 -0.0039 iter: 7 18:09:02 -4.31 -3.04 -531.623696 2 1 -0.0046 iter: 8 18:10:00 -4.77 -2.93 -531.616493 3 1 -0.0042 iter: 9 18:10:58 -4.77 -3.19 -531.614628 2 1 -0.0053 iter: 10 18:11:56 -4.79 -3.28 -531.614030 2 1 -0.0071 iter: 11 18:12:55 -5.03 -3.31 -531.615698 2 1 -0.0050 iter: 12 18:13:53 -5.24 -3.10 -531.613326 2 1 -0.0087 iter: 13 18:14:51 -5.22 -3.36 -531.612069 2 1 -0.0074 iter: 14 18:15:50 -4.87 -3.44 -531.611700 2 1 -0.0118 iter: 15 18:16:48 -4.80 -3.51 -531.611962 2 1 -0.0083 iter: 16 18:17:47 -5.43 -3.39 -531.615688 2 1 -0.0138 iter: 17 18:18:45 -5.20 -3.31 -531.611548 2 1 -0.0123 iter: 18 18:19:43 -5.38 -3.62 -531.611529 2 1 -0.0194 iter: 19 18:20:41 -5.48 -3.67 -531.611394 2 1 -0.0147 iter: 20 18:21:40 -5.72 -3.65 -531.613311 2 1 -0.0226 iter: 21 18:22:38 -6.04 -3.54 -531.611662 2 1 -0.0160 iter: 22 18:23:36 -6.19 -3.85 -531.611677 2 1 -0.0256 iter: 23 18:24:35 -6.22 -3.88 -531.611579 2 1 -0.0102 iter: 24 18:25:33 -6.05 -3.93 -531.612065 2 1 -0.0199 iter: 25 18:26:31 -6.58 -3.78 -531.611294 2 1 -0.0022 iter: 26 18:27:30 -5.99 -3.84 -531.611493 2 1 -0.0164 iter: 27 18:28:28 -6.05 -4.08 -531.611439 2 1 +0.0026 Converged after 27 iterations. Dipole moment: (-58.197856, -40.717797, -0.036445) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.001382) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000057) 1 O ( 0.000000, 0.000000, 0.000162) 2 O ( 0.000000, 0.000000, -0.000002) 3 O ( 0.000000, 0.000000, 0.000003) 4 O ( 0.000000, 0.000000, 0.000184) 5 O ( 0.000000, 0.000000, 0.000066) 6 O ( 0.000000, 0.000000, -0.000006) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000213) 9 O ( 0.000000, 0.000000, 0.000109) 10 O ( 0.000000, 0.000000, -0.000005) 11 O ( 0.000000, 0.000000, -0.000016) 12 O ( 0.000000, 0.000000, 0.000977) 13 O ( 0.000000, 0.000000, -0.000083) 14 O ( 0.000000, 0.000000, -0.000060) 15 O ( 0.000000, 0.000000, 0.000121) 16 O ( 0.000000, 0.000000, -0.000027) 17 O ( 0.000000, 0.000000, -0.000030) 18 O ( 0.000000, 0.000000, 0.000197) 19 O ( 0.000000, 0.000000, 0.000007) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, 0.000006) 22 O ( 0.000000, 0.000000, -0.000053) 23 O ( 0.000000, 0.000000, 0.000094) 24 O ( 0.000000, 0.000000, -0.000004) 25 O ( 0.000000, 0.000000, -0.000012) 26 O ( 0.000000, 0.000000, -0.000056) 27 O ( 0.000000, 0.000000, -0.000463) 28 O ( 0.000000, 0.000000, -0.000514) 29 O ( 0.000000, 0.000000, -0.000085) 30 O ( 0.000000, 0.000000, 0.000288) 31 O ( 0.000000, 0.000000, -0.000013) 32 O ( 0.000000, 0.000000, -0.000012) 33 O ( 0.000000, 0.000000, 0.000088) 34 O ( 0.000000, 0.000000, 0.000005) 35 O ( 0.000000, 0.000000, 0.000022) 36 O ( 0.000000, 0.000000, 0.000020) 37 O ( 0.000000, 0.000000, -0.000017) 38 O ( 0.000000, 0.000000, -0.000690) 39 O ( 0.000000, 0.000000, -0.000039) 40 O ( 0.000000, 0.000000, -0.000035) 41 O ( 0.000000, 0.000000, 0.001342) 42 O ( 0.000000, 0.000000, -0.000489) 43 O ( 0.000000, 0.000000, -0.000482) 44 O ( 0.000000, 0.000000, 0.000950) 45 O ( 0.000000, 0.000000, 0.001234) 46 O ( 0.000000, 0.000000, 0.000175) 47 Ru ( 0.000000, 0.000000, -0.000197) 48 Ru ( 0.000000, 0.000000, 0.007031) 49 Ru ( 0.000000, 0.000000, 0.000019) 50 Ru ( 0.000000, 0.000000, -0.000111) 51 Ru ( 0.000000, 0.000000, -0.000819) 52 Ru ( 0.000000, 0.000000, 0.001404) 53 Ru ( 0.000000, 0.000000, -0.000526) 54 Ru ( 0.000000, 0.000000, -0.000097) 55 Ru ( 0.000000, 0.000000, -0.000546) 56 Ru ( 0.000000, 0.000000, 0.002047) 57 Ru ( 0.000000, 0.000000, -0.000031) 58 Ru ( 0.000000, 0.000000, 0.000113) 59 Ru ( 0.000000, 0.000000, 0.000736) 60 Ru ( 0.000000, 0.000000, 0.000870) 61 Ru ( 0.000000, 0.000000, -0.001021) 62 Ru ( 0.000000, 0.000000, -0.000485) 63 Ru ( 0.000000, 0.000000, 0.000371) 64 Ru ( 0.000000, 0.000000, -0.000100) 65 Ru ( 0.000000, 0.000000, 0.000155) 66 Ru ( 0.000000, 0.000000, 0.000097) 67 Ru ( 0.000000, 0.000000, 0.001820) 68 Ru ( 0.000000, 0.000000, 0.006963) 69 O ( 0.000000, 0.000000, 0.000276) 70 O ( 0.000000, 0.000000, 0.000173) 71 Ni ( 0.000000, 0.000000, -0.016684) 72 Ni ( 0.000000, 0.000000, -0.008142) 73 O ( 0.000000, 0.000000, -0.000035) 74 O ( 0.000000, 0.000000, 0.000038) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.045336 Potential: -558.087557 External: +0.000000 XC: -395.056016 Entropy (-ST): -0.462757 Local: +24.718176 -------------------------- Free energy: -531.842817 Extrapolated: -531.611439 Dipole-layer corrected work functions: 5.699134, 5.809704 eV Spin contamination: 0.036158 electrons Fermi level: -5.75442 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82878 0.27189 -5.82712 0.27021 0 344 -5.77867 0.20631 -5.77809 0.20540 0 345 -5.72774 0.12322 -5.72753 0.12291 0 346 -5.70312 0.08795 -5.70316 0.08800 1 343 -5.83170 0.27476 -5.82918 0.27229 1 344 -5.80510 0.24458 -5.80789 0.24817 1 345 -5.75571 0.16881 -5.75543 0.16835 1 346 -5.74115 0.14468 -5.73962 0.14218 No gap Forces in eV/Ang: 0 O -0.00230 0.00087 -0.29948 1 O -0.00107 0.02401 0.55209 2 O -0.45375 0.00006 -0.69029 3 O 0.45257 -0.00238 -0.68834 4 O 0.00087 -0.03223 -0.02120 5 O 0.00805 0.01960 0.21779 6 O 0.02572 -0.01344 -0.03660 7 O -0.02710 -0.00846 -0.04450 8 O -0.00555 -0.05097 0.05740 9 O -0.01617 -0.00499 -0.06559 10 O 0.00409 0.01615 -0.00568 11 O 0.00457 -0.00867 -0.00593 12 O -0.00111 0.00067 -0.02799 13 O 0.01525 -0.01853 0.01242 14 O -0.00595 -0.01001 -0.34731 15 O -0.00145 -0.02980 0.53454 16 O -0.44000 -0.00680 -0.69319 17 O 0.44078 -0.00408 -0.69326 18 O 0.00221 0.00227 -0.02698 19 O -0.01360 -0.20436 0.50094 20 O -0.01294 0.00067 -0.04606 21 O 0.01664 -0.00720 -0.04719 22 O -0.00495 -0.06032 0.03012 23 O 0.00681 0.00374 -0.03373 24 O -0.02771 0.01619 0.00698 25 O 0.01713 0.03050 0.00511 26 O -0.03097 -0.04095 0.09507 27 O 0.03960 -0.03246 0.00830 28 O -0.00707 0.01624 -0.00682 29 O -0.00172 -0.01037 -0.35681 30 O -0.00378 -0.00388 0.61690 31 O -0.44708 0.00591 -0.67663 32 O 0.44750 0.00437 -0.67620 33 O -0.00232 -0.01914 0.03117 34 O -0.01952 0.07901 0.53175 35 O -0.02251 0.00113 -0.01772 36 O 0.02074 -0.00036 -0.02374 37 O -0.00366 -0.08353 0.11863 38 O 0.00593 -0.00004 0.02541 39 O 0.05649 0.00473 0.01968 40 O -0.02261 0.01203 0.00811 41 O 0.00175 0.01953 -0.02831 42 O 0.04613 -0.09665 -0.02039 43 O -0.03819 -0.04180 -0.02778 44 O -0.00047 0.02901 1.41327 45 O -0.00334 -0.01659 1.42677 46 O 0.00078 -0.00420 1.34526 47 Ru -0.00065 -0.00242 1.67119 48 Ru 0.00069 -0.01059 -2.39064 49 Ru -0.00071 0.01416 0.25270 50 Ru 0.00720 0.11430 -0.33129 51 Ru -0.00827 0.01160 -0.01200 52 Ru -0.00254 0.00331 0.01118 53 Ru -0.01909 -0.00824 -0.00933 54 Ru -0.00295 -0.01317 -0.02988 55 Ru 0.00047 0.00050 1.70363 56 Ru 0.00178 0.11822 -2.35647 57 Ru -0.00210 0.00245 0.22164 58 Ru 0.01922 -0.00190 -0.39226 59 Ru -0.00071 -0.02103 0.01282 60 Ru 0.00506 -0.00293 -0.00692 61 Ru 0.00724 -0.01134 -0.02182 62 Ru 0.00033 0.00535 1.69374 63 Ru 0.00089 -0.10584 -2.35749 64 Ru 0.00613 -0.03957 0.25357 65 Ru 0.00908 -0.07137 -0.37091 66 Ru -0.00154 -0.00540 -0.01087 67 Ru -0.00565 0.00558 -0.00785 68 Ru -0.01808 0.03116 0.06331 69 O 0.01490 -0.00564 0.02164 70 O -0.00391 -0.01454 0.00664 71 Ni 0.00299 0.02011 -0.00017 72 Ni 0.00216 -0.00010 0.02077 73 O 0.05044 -0.02232 -0.00028 74 O -0.00550 0.03967 -0.12343 75 H -0.02886 0.03568 -0.00234 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195144 -0.004091 20.171103 ( 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 0.024099 -0.050653 23.374510 ( 0.0000, 0.0000, 0.0000) 9 O 3.188849 -0.024645 22.735326 ( 0.0000, 0.0000, 0.0000) 10 O 1.246448 1.544859 21.418758 ( 0.0000, 0.0000, 0.0000) 11 O 5.147707 1.544273 21.425188 ( 0.0000, 0.0000, 0.0000) 12 O 0.009219 -0.036918 25.733244 ( 0.0000, 0.0000, 0.0000) 13 O 4.445986 1.535861 24.619551 ( 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 3.199316 3.106064 20.166620 ( 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 0.020873 3.037512 23.380596 ( 0.0000, 0.0000, 0.0000) 23 O 3.193298 3.099202 22.760347 ( 0.0000, 0.0000, 0.0000) 24 O 1.246541 4.643752 21.419872 ( 0.0000, 0.0000, 0.0000) 25 O 5.150582 4.644451 21.424497 ( 0.0000, 0.0000, 0.0000) 26 O -0.178918 3.163219 25.886189 ( 0.0000, 0.0000, 0.0000) 27 O 4.414419 4.742815 24.631443 ( 0.0000, 0.0000, 0.0000) 28 O 2.011420 4.727390 24.730191 ( 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 3.198396 6.211405 20.168961 ( 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 0.031601 6.222600 23.341974 ( 0.0000, 0.0000, 0.0000) 38 O 3.193354 6.211905 22.551217 ( 0.0000, 0.0000, 0.0000) 39 O 1.235490 7.775538 21.402800 ( 0.0000, 0.0000, 0.0000) 40 O 5.158607 7.774025 21.410224 ( 0.0000, 0.0000, 0.0000) 41 O -0.006633 6.268703 25.879439 ( 0.0000, 0.0000, 0.0000) 42 O 4.428552 7.742866 24.670094 ( 0.0000, 0.0000, 0.0000) 43 O 2.000553 7.736271 24.708924 ( 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 -0.001684 -0.000089 21.409430 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197227 1.551424 21.477095 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223191 -0.009434 24.889358 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027230 1.508944 24.618515 ( 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 0.001884 3.105225 21.444641 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199498 4.624864 21.445891 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222921 3.229454 24.874836 ( 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 0.000197 6.201207 21.427367 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192771 7.793955 21.448824 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.022022 7.675221 24.726110 ( 0.0000, 0.0000, 0.0000) 69 O 3.335700 3.036373 26.552273 ( 0.0000, 0.0000, 0.0000) 70 O 3.233507 0.031567 26.583556 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208400 6.232347 24.513571 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020994 4.700867 24.624837 ( 0.0000, 0.0000, 1.1000) 73 O 1.981662 1.579772 24.701683 ( 0.0000, 0.0000, 0.0000) 74 O 0.451319 3.143540 27.173709 ( 0.0000, 0.0000, 0.0000) 75 H -0.275792 3.495560 27.732409 ( 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 18:30:59 -3.72 +inf -531.795618 3 1 +0.0060 iter: 2 18:31:58 -2.95 -2.43 -534.908240 3 1 +0.0014 iter: 3 18:32:56 -3.15 -1.92 -531.641392 3 1 +0.0094 iter: 4 18:33:55 -3.78 -2.93 -531.615870 2 1 +0.0138 iter: 5 18:34:53 -4.27 -3.38 -531.612350 2 1 +0.0140 iter: 6 18:35:52 -4.66 -3.71 -531.611040 2 1 +0.0265 iter: 7 18:36:50 -5.16 -3.60 -531.613456 2 1 -0.0181 iter: 8 18:37:49 -5.50 -3.54 -531.610530 2 1 -0.0279 iter: 9 18:38:47 -6.02 -4.03 -531.610805 2 1 -0.0235 Converged after 9 iterations. Dipole moment: (-58.189044, -40.714426, -0.035950) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.018486) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000043) 1 O ( 0.000000, 0.000000, -0.000032) 2 O ( 0.000000, 0.000000, 0.000003) 3 O ( 0.000000, 0.000000, 0.000007) 4 O ( 0.000000, 0.000000, 0.000095) 5 O ( 0.000000, 0.000000, 0.000030) 6 O ( 0.000000, 0.000000, -0.000007) 7 O ( 0.000000, 0.000000, -0.000004) 8 O ( 0.000000, 0.000000, -0.000177) 9 O ( 0.000000, 0.000000, 0.000040) 10 O ( 0.000000, 0.000000, -0.000010) 11 O ( 0.000000, 0.000000, -0.000020) 12 O ( 0.000000, 0.000000, 0.000604) 13 O ( 0.000000, 0.000000, -0.000055) 14 O ( 0.000000, 0.000000, -0.000027) 15 O ( 0.000000, 0.000000, -0.000059) 16 O ( 0.000000, 0.000000, -0.000018) 17 O ( 0.000000, 0.000000, -0.000021) 18 O ( 0.000000, 0.000000, 0.000112) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, -0.000005) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000113) 23 O ( 0.000000, 0.000000, 0.000070) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, -0.000014) 26 O ( 0.000000, 0.000000, -0.000076) 27 O ( 0.000000, 0.000000, -0.000355) 28 O ( 0.000000, 0.000000, -0.000403) 29 O ( 0.000000, 0.000000, -0.000060) 30 O ( 0.000000, 0.000000, 0.000020) 31 O ( 0.000000, 0.000000, -0.000007) 32 O ( 0.000000, 0.000000, -0.000007) 33 O ( 0.000000, 0.000000, 0.000055) 34 O ( 0.000000, 0.000000, -0.000006) 35 O ( 0.000000, 0.000000, 0.000013) 36 O ( 0.000000, 0.000000, 0.000012) 37 O ( 0.000000, 0.000000, -0.000141) 38 O ( 0.000000, 0.000000, -0.000689) 39 O ( 0.000000, 0.000000, -0.000039) 40 O ( 0.000000, 0.000000, -0.000033) 41 O ( 0.000000, 0.000000, 0.000866) 42 O ( 0.000000, 0.000000, -0.000380) 43 O ( 0.000000, 0.000000, -0.000390) 44 O ( 0.000000, 0.000000, -0.000014) 45 O ( 0.000000, 0.000000, 0.000216) 46 O ( 0.000000, 0.000000, -0.000264) 47 Ru ( 0.000000, 0.000000, 0.000195) 48 Ru ( 0.000000, 0.000000, 0.001751) 49 Ru ( 0.000000, 0.000000, 0.000195) 50 Ru ( 0.000000, 0.000000, -0.000190) 51 Ru ( 0.000000, 0.000000, -0.000635) 52 Ru ( 0.000000, 0.000000, 0.000658) 53 Ru ( 0.000000, 0.000000, -0.000489) 54 Ru ( 0.000000, 0.000000, -0.000178) 55 Ru ( 0.000000, 0.000000, -0.000030) 56 Ru ( 0.000000, 0.000000, -0.000365) 57 Ru ( 0.000000, 0.000000, 0.000168) 58 Ru ( 0.000000, 0.000000, 0.000010) 59 Ru ( 0.000000, 0.000000, 0.000600) 60 Ru ( 0.000000, 0.000000, 0.000279) 61 Ru ( 0.000000, 0.000000, -0.000947) 62 Ru ( 0.000000, 0.000000, -0.000389) 63 Ru ( 0.000000, 0.000000, -0.002061) 64 Ru ( 0.000000, 0.000000, 0.000007) 65 Ru ( 0.000000, 0.000000, 0.000030) 66 Ru ( 0.000000, 0.000000, 0.000137) 67 Ru ( 0.000000, 0.000000, 0.000678) 68 Ru ( 0.000000, 0.000000, 0.004823) 69 O ( 0.000000, 0.000000, 0.000143) 70 O ( 0.000000, 0.000000, 0.000093) 71 Ni ( 0.000000, 0.000000, -0.014220) 72 Ni ( 0.000000, 0.000000, -0.007426) 73 O ( 0.000000, 0.000000, -0.000002) 74 O ( 0.000000, 0.000000, 0.000041) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.408456 Potential: -558.419057 External: +0.000000 XC: -395.087275 Entropy (-ST): -0.462935 Local: +24.718539 -------------------------- Free energy: -531.842273 Extrapolated: -531.610805 Dipole-layer corrected work functions: 5.699532, 5.808600 eV Spin contamination: 0.015595 electrons Fermi level: -5.75407 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82741 0.27086 -5.82800 0.27146 0 344 -5.77777 0.20545 -5.77829 0.20627 0 345 -5.72702 0.12266 -5.72769 0.12369 0 346 -5.70236 0.08743 -5.70297 0.08822 1 343 -5.82994 0.27339 -5.83042 0.27386 1 344 -5.80458 0.24436 -5.80750 0.24811 1 345 -5.75509 0.16837 -5.75530 0.16872 1 346 -5.74002 0.14341 -5.74034 0.14393 No gap Forces in eV/Ang: 0 O -0.00244 0.00364 -0.30568 1 O -0.00097 0.02397 0.54822 2 O -0.45484 0.00010 -0.69314 3 O 0.45362 -0.00228 -0.69112 4 O 0.00166 -0.01015 -0.01991 5 O 0.00819 0.01926 0.20461 6 O 0.02605 -0.01351 -0.03912 7 O -0.02766 -0.00786 -0.04660 8 O -0.00255 -0.00170 -0.01221 9 O -0.00973 0.00709 -0.02969 10 O -0.00965 0.00768 -0.01617 11 O 0.01319 -0.00643 -0.01628 12 O 0.00868 0.03475 0.01479 13 O 0.01758 -0.01136 0.01906 14 O -0.00571 -0.01204 -0.35409 15 O -0.00160 -0.03028 0.53139 16 O -0.44135 -0.00693 -0.69586 17 O 0.44214 -0.00419 -0.69597 18 O 0.00141 0.00524 -0.02758 19 O -0.01197 -0.20015 0.48221 20 O -0.01307 0.00137 -0.04679 21 O 0.01633 -0.00692 -0.04724 22 O 0.00047 -0.01359 -0.01234 23 O 0.00685 0.01028 -0.00723 24 O -0.01195 0.01073 -0.00419 25 O 0.01106 0.01847 -0.00950 26 O -0.01711 0.01993 0.08228 27 O 0.04426 0.02724 -0.00160 28 O -0.03851 0.04359 -0.00754 29 O -0.00159 -0.01126 -0.36211 30 O -0.00352 -0.00422 0.61378 31 O -0.44846 0.00608 -0.67938 32 O 0.44885 0.00444 -0.67895 33 O -0.00192 -0.01119 0.01590 34 O -0.01895 0.07933 0.50882 35 O -0.02463 -0.00024 -0.02014 36 O 0.02278 -0.00187 -0.02618 37 O 0.00821 -0.05990 0.03211 38 O 0.00487 0.00995 0.01486 39 O 0.01110 -0.00432 0.00517 40 O 0.00159 0.00185 -0.00163 41 O 0.00795 0.04646 -0.02558 42 O -0.00157 -0.04091 -0.00508 43 O -0.00642 -0.00055 -0.01441 44 O -0.00056 0.02877 1.42417 45 O -0.00336 -0.01585 1.43753 46 O 0.00091 -0.00408 1.35622 47 Ru -0.00054 -0.00241 1.66796 48 Ru 0.00078 -0.01123 -2.39556 49 Ru -0.00045 0.01185 0.24641 50 Ru 0.00736 0.11194 -0.33518 51 Ru 0.00175 0.01153 0.02748 52 Ru 0.00175 0.00155 -0.02909 53 Ru 0.00252 -0.06894 -0.02721 54 Ru 0.02233 -0.03724 -0.02594 55 Ru 0.00054 0.00043 1.70117 56 Ru 0.00170 0.11799 -2.36083 57 Ru -0.00278 0.00521 0.22399 58 Ru 0.01970 -0.00028 -0.38961 59 Ru -0.00788 -0.01275 0.03710 60 Ru -0.00202 -0.00534 -0.01599 61 Ru 0.00861 -0.03071 -0.05181 62 Ru 0.00029 0.00541 1.68984 63 Ru 0.00075 -0.10476 -2.36188 64 Ru 0.00555 -0.03939 0.26544 65 Ru 0.00931 -0.07257 -0.37334 66 Ru 0.00256 0.02464 0.03690 67 Ru 0.00781 -0.02520 -0.02656 68 Ru -0.01289 -0.02690 0.06810 69 O 0.00754 -0.00060 0.04918 70 O -0.00009 -0.02321 0.01138 71 Ni 0.01499 0.00600 0.01576 72 Ni 0.00541 -0.02358 0.01884 73 O 0.00258 -0.01020 0.00999 74 O -0.00363 0.01956 -0.07840 75 H -0.00757 0.03144 -0.03123 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195107 -0.004546 20.170616 ( 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 0.024059 -0.050215 23.374539 ( 0.0000, 0.0000, 0.0000) 9 O 3.188632 -0.024625 22.734104 ( 0.0000, 0.0000, 0.0000) 10 O 1.246429 1.545407 21.418433 ( 0.0000, 0.0000, 0.0000) 11 O 5.147845 1.544409 21.424859 ( 0.0000, 0.0000, 0.0000) 12 O 0.009253 -0.036626 25.733587 ( 0.0000, 0.0000, 0.0000) 13 O 4.446119 1.535631 24.619544 ( 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 3.199322 3.106127 20.166371 ( 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 0.020823 3.036936 23.380322 ( 0.0000, 0.0000, 0.0000) 23 O 3.193520 3.099491 22.759675 ( 0.0000, 0.0000, 0.0000) 24 O 1.246347 4.644017 21.419756 ( 0.0000, 0.0000, 0.0000) 25 O 5.150599 4.644810 21.424288 ( 0.0000, 0.0000, 0.0000) 26 O -0.178682 3.163878 25.886347 ( 0.0000, 0.0000, 0.0000) 27 O 4.414561 4.742913 24.631948 ( 0.0000, 0.0000, 0.0000) 28 O 2.011396 4.727778 24.730523 ( 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 3.198306 6.211070 20.169233 ( 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 0.031548 6.221048 23.342752 ( 0.0000, 0.0000, 0.0000) 38 O 3.193463 6.212211 22.552039 ( 0.0000, 0.0000, 0.0000) 39 O 1.235698 7.775477 21.402817 ( 0.0000, 0.0000, 0.0000) 40 O 5.158656 7.774339 21.410136 ( 0.0000, 0.0000, 0.0000) 41 O -0.006357 6.269564 25.879526 ( 0.0000, 0.0000, 0.0000) 42 O 4.428747 7.742560 24.669858 ( 0.0000, 0.0000, 0.0000) 43 O 2.000498 7.736593 24.708171 ( 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 -0.001607 -0.000150 21.409627 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197235 1.551540 21.476731 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223279 -0.009183 24.889633 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027453 1.508644 24.618281 ( 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 0.001809 3.105116 21.444759 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199509 4.625016 21.445834 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222979 3.229244 24.874791 ( 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 0.000178 6.201655 21.427630 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192797 7.793692 21.448653 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021912 7.675425 24.726128 ( 0.0000, 0.0000, 0.0000) 69 O 3.336114 3.036250 26.552904 ( 0.0000, 0.0000, 0.0000) 70 O 3.233313 0.031015 26.583925 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208519 6.232751 24.513323 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021154 4.701114 24.624886 ( 0.0000, 0.0000, 1.1000) 73 O 1.982183 1.579788 24.701464 ( 0.0000, 0.0000, 0.0000) 74 O 0.451534 3.144427 27.172926 ( 0.0000, 0.0000, 0.0000) 75 H -0.275877 3.496820 27.731663 ( 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 18:41:17 -4.08 +inf -531.748105 3 1 -0.0350 iter: 2 18:42:16 -3.10 -2.51 -534.127573 3 1 -0.0094 iter: 3 18:43:15 -3.20 -1.98 -531.631880 3 1 -0.0362 iter: 4 18:44:13 -3.88 -3.04 -531.616121 2 1 -0.0419 iter: 5 18:45:12 -4.36 -3.42 -531.612207 2 1 -0.0372 iter: 6 18:46:10 -4.75 -3.77 -531.610381 2 1 -0.0311 iter: 7 18:47:09 -5.80 -3.89 -531.612845 2 1 -0.0423 iter: 8 18:48:07 -5.70 -3.61 -531.610406 2 1 -0.0127 iter: 9 18:49:06 -6.26 -4.18 -531.610580 2 1 -0.0147 Converged after 9 iterations. Dipole moment: (-58.214835, -40.716806, -0.035613) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.015419) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000072) 1 O ( 0.000000, 0.000000, 0.000099) 2 O ( 0.000000, 0.000000, 0.000016) 3 O ( 0.000000, 0.000000, 0.000024) 4 O ( 0.000000, 0.000000, 0.000115) 5 O ( 0.000000, 0.000000, 0.000062) 6 O ( 0.000000, 0.000000, -0.000007) 7 O ( 0.000000, 0.000000, 0.000002) 8 O ( 0.000000, 0.000000, -0.000258) 9 O ( 0.000000, 0.000000, 0.000044) 10 O ( 0.000000, 0.000000, -0.000009) 11 O ( 0.000000, 0.000000, -0.000026) 12 O ( 0.000000, 0.000000, 0.001238) 13 O ( 0.000000, 0.000000, -0.000068) 14 O ( 0.000000, 0.000000, -0.000041) 15 O ( 0.000000, 0.000000, -0.000013) 16 O ( 0.000000, 0.000000, -0.000032) 17 O ( 0.000000, 0.000000, -0.000035) 18 O ( 0.000000, 0.000000, 0.000173) 19 O ( 0.000000, 0.000000, 0.000008) 20 O ( 0.000000, 0.000000, -0.000005) 21 O ( 0.000000, 0.000000, 0.000006) 22 O ( 0.000000, 0.000000, -0.000093) 23 O ( 0.000000, 0.000000, 0.000090) 24 O ( 0.000000, 0.000000, -0.000011) 25 O ( 0.000000, 0.000000, -0.000026) 26 O ( 0.000000, 0.000000, -0.000140) 27 O ( 0.000000, 0.000000, -0.000581) 28 O ( 0.000000, 0.000000, -0.000660) 29 O ( 0.000000, 0.000000, -0.000115) 30 O ( 0.000000, 0.000000, 0.000251) 31 O ( 0.000000, 0.000000, -0.000021) 32 O ( 0.000000, 0.000000, -0.000020) 33 O ( 0.000000, 0.000000, 0.000052) 34 O ( 0.000000, 0.000000, -0.000012) 35 O ( 0.000000, 0.000000, 0.000029) 36 O ( 0.000000, 0.000000, 0.000029) 37 O ( 0.000000, 0.000000, -0.000226) 38 O ( 0.000000, 0.000000, -0.000905) 39 O ( 0.000000, 0.000000, -0.000061) 40 O ( 0.000000, 0.000000, -0.000048) 41 O ( 0.000000, 0.000000, 0.001514) 42 O ( 0.000000, 0.000000, -0.000583) 43 O ( 0.000000, 0.000000, -0.000589) 44 O ( 0.000000, 0.000000, 0.000521) 45 O ( 0.000000, 0.000000, 0.001289) 46 O ( 0.000000, 0.000000, -0.000409) 47 Ru ( 0.000000, 0.000000, 0.000106) 48 Ru ( 0.000000, 0.000000, 0.008044) 49 Ru ( 0.000000, 0.000000, 0.000286) 50 Ru ( 0.000000, 0.000000, -0.000199) 51 Ru ( 0.000000, 0.000000, -0.000880) 52 Ru ( 0.000000, 0.000000, 0.000944) 53 Ru ( 0.000000, 0.000000, -0.000895) 54 Ru ( 0.000000, 0.000000, 0.000516) 55 Ru ( 0.000000, 0.000000, -0.000288) 56 Ru ( 0.000000, 0.000000, 0.001398) 57 Ru ( 0.000000, 0.000000, 0.000207) 58 Ru ( 0.000000, 0.000000, 0.000099) 59 Ru ( 0.000000, 0.000000, 0.000930) 60 Ru ( 0.000000, 0.000000, -0.000092) 61 Ru ( 0.000000, 0.000000, -0.001793) 62 Ru ( 0.000000, 0.000000, -0.000856) 63 Ru ( 0.000000, 0.000000, -0.004016) 64 Ru ( 0.000000, 0.000000, -0.000020) 65 Ru ( 0.000000, 0.000000, 0.000125) 66 Ru ( 0.000000, 0.000000, 0.000282) 67 Ru ( 0.000000, 0.000000, 0.000391) 68 Ru ( 0.000000, 0.000000, 0.007973) 69 O ( 0.000000, 0.000000, 0.000165) 70 O ( 0.000000, 0.000000, 0.000122) 71 Ni ( 0.000000, 0.000000, -0.019869) 72 Ni ( 0.000000, 0.000000, -0.010484) 73 O ( 0.000000, 0.000000, 0.000011) 74 O ( 0.000000, 0.000000, 0.000030) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.277120 Potential: -558.305460 External: +0.000000 XC: -395.076528 Entropy (-ST): -0.463318 Local: +24.725948 -------------------------- Free energy: -531.842240 Extrapolated: -531.610580 Dipole-layer corrected work functions: 5.699165, 5.807212 eV Spin contamination: 0.034764 electrons Fermi level: -5.75319 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82664 0.27097 -5.82644 0.27077 0 344 -5.77716 0.20587 -5.77677 0.20526 0 345 -5.72662 0.12339 -5.72659 0.12336 0 346 -5.70162 0.08761 -5.70197 0.08806 1 343 -5.82948 0.27380 -5.82841 0.27274 1 344 -5.80361 0.24424 -5.80735 0.24903 1 345 -5.75411 0.16820 -5.75406 0.16812 1 346 -5.73952 0.14403 -5.73880 0.14285 No gap Forces in eV/Ang: 0 O -0.00251 0.00340 -0.30302 1 O -0.00094 0.02410 0.54918 2 O -0.45518 0.00001 -0.69089 3 O 0.45397 -0.00230 -0.68879 4 O 0.00231 0.01030 -0.02081 5 O 0.00876 0.01860 0.18856 6 O 0.02594 -0.01361 -0.03992 7 O -0.02745 -0.00806 -0.04759 8 O -0.00199 0.02011 -0.04961 9 O -0.00908 0.01632 0.01085 10 O -0.01377 -0.00542 -0.01566 11 O 0.01118 -0.00872 -0.01516 12 O 0.01220 0.05269 0.02362 13 O 0.01776 0.00262 0.02133 14 O -0.00577 -0.01118 -0.35057 15 O -0.00156 -0.03078 0.53274 16 O -0.44172 -0.00681 -0.69346 17 O 0.44250 -0.00402 -0.69357 18 O 0.00199 0.00356 -0.03073 19 O -0.01229 -0.19996 0.46762 20 O -0.01294 0.00175 -0.04844 21 O 0.01629 -0.00648 -0.04900 22 O 0.00107 0.00369 -0.03587 23 O 0.00632 0.01698 0.02582 24 O -0.00231 0.00408 -0.00397 25 O 0.00779 0.00586 -0.00992 26 O -0.01758 0.02937 0.06330 27 O 0.05443 0.04791 -0.01168 28 O -0.06051 0.04565 -0.01106 29 O -0.00170 -0.01127 -0.35972 30 O -0.00339 -0.00407 0.61664 31 O -0.44878 0.00604 -0.67703 32 O 0.44915 0.00439 -0.67662 33 O -0.00090 -0.00126 0.01612 34 O -0.01927 0.08226 0.48932 35 O -0.02428 -0.00081 -0.02122 36 O 0.02254 -0.00234 -0.02745 37 O 0.01427 -0.03648 -0.02534 38 O 0.00426 0.01604 -0.00716 39 O -0.01398 -0.01554 0.00836 40 O 0.00927 -0.01124 0.00342 41 O 0.00871 0.06687 -0.02727 42 O -0.02303 -0.00365 -0.00297 43 O 0.00903 0.03339 -0.01172 44 O -0.00049 0.02907 1.41117 45 O -0.00348 -0.01599 1.42487 46 O 0.00095 -0.00397 1.34360 47 Ru -0.00055 -0.00238 1.67283 48 Ru 0.00083 -0.01158 -2.39541 49 Ru -0.00047 0.01133 0.24148 50 Ru 0.00723 0.11105 -0.33514 51 Ru 0.00071 0.02556 0.01978 52 Ru 0.00251 -0.00131 -0.02487 53 Ru -0.00141 -0.06747 -0.03181 54 Ru 0.01816 -0.01700 -0.02558 55 Ru 0.00044 0.00042 1.70547 56 Ru 0.00181 0.11864 -2.35974 57 Ru -0.00243 0.00627 0.21927 58 Ru 0.01962 0.00030 -0.38940 59 Ru -0.00531 0.00014 0.02864 60 Ru -0.00273 -0.00369 -0.00882 61 Ru 0.01648 -0.02729 -0.03492 62 Ru 0.00026 0.00538 1.69567 63 Ru 0.00071 -0.10495 -2.36094 64 Ru 0.00542 -0.04117 0.26051 65 Ru 0.00912 -0.07206 -0.37641 66 Ru 0.00379 -0.00117 0.02898 67 Ru 0.00693 -0.01570 -0.02275 68 Ru -0.00804 -0.03485 0.05991 69 O 0.00384 0.00668 0.03605 70 O 0.00234 -0.02396 0.00145 71 Ni 0.01496 -0.00261 0.01952 72 Ni 0.00348 -0.03026 0.02299 73 O -0.02632 0.00847 0.01017 74 O -0.03859 0.03920 -0.04488 75 H 0.00105 0.02491 -0.04120 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.194992 -0.005595 20.168716 ( 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 0.023909 -0.048399 23.373270 ( 0.0000, 0.0000, 0.0000) 9 O 3.188083 -0.024316 22.731231 ( 0.0000, 0.0000, 0.0000) 10 O 1.246169 1.546813 21.417436 ( 0.0000, 0.0000, 0.0000) 11 O 5.148339 1.544579 21.423839 ( 0.0000, 0.0000, 0.0000) 12 O 0.009790 -0.034909 25.735741 ( 0.0000, 0.0000, 0.0000) 13 O 4.446980 1.534931 24.619844 ( 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 3.199400 3.106097 20.165120 ( 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 0.020854 3.034831 23.378485 ( 0.0000, 0.0000, 0.0000) 23 O 3.194200 3.100775 22.758408 ( 0.0000, 0.0000, 0.0000) 24 O 1.245708 4.644795 21.419380 ( 0.0000, 0.0000, 0.0000) 25 O 5.150760 4.645803 21.423484 ( 0.0000, 0.0000, 0.0000) 26 O -0.178655 3.165876 25.887730 ( 0.0000, 0.0000, 0.0000) 27 O 4.415745 4.743738 24.633256 ( 0.0000, 0.0000, 0.0000) 28 O 2.010335 4.729329 24.731635 ( 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 3.198027 6.210169 20.170335 ( 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 0.031762 6.216028 23.343870 ( 0.0000, 0.0000, 0.0000) 38 O 3.193800 6.213301 22.554380 ( 0.0000, 0.0000, 0.0000) 39 O 1.235771 7.774939 21.403173 ( 0.0000, 0.0000, 0.0000) 40 O 5.158948 7.775175 21.410212 ( 0.0000, 0.0000, 0.0000) 41 O -0.005410 6.272873 25.878978 ( 0.0000, 0.0000, 0.0000) 42 O 4.428717 7.741809 24.668932 ( 0.0000, 0.0000, 0.0000) 43 O 2.000958 7.738428 24.705535 ( 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 -0.001445 -0.000405 21.410378 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197290 1.551876 21.475517 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223464 -0.009102 24.889857 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028286 1.507540 24.617054 ( 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 0.001545 3.104715 21.445533 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199532 4.625177 21.445559 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223341 3.228279 24.874517 ( 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 0.000171 6.203122 21.428878 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192887 7.792953 21.448038 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021463 7.676116 24.726514 ( 0.0000, 0.0000, 0.0000) 69 O 3.337211 3.036308 26.554832 ( 0.0000, 0.0000, 0.0000) 70 O 3.232804 0.028645 26.584448 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209094 6.233612 24.512882 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021654 4.700874 24.625376 ( 0.0000, 0.0000, 1.1000) 73 O 1.983012 1.580021 24.700828 ( 0.0000, 0.0000, 0.0000) 74 O 0.451636 3.148062 27.170717 ( 0.0000, 0.0000, 0.0000) 75 H -0.275996 3.501057 27.728687 ( 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 18:51:36 -3.42 +inf -531.616049 2 1 -0.0130 iter: 2 18:52:35 -4.09 -3.18 -531.683615 3 1 -0.0169 iter: 3 18:53:33 -4.51 -2.70 -531.611875 3 1 -0.0154 iter: 4 18:54:32 -5.25 -3.46 -531.611541 2 1 -0.0167 iter: 5 18:55:30 -5.36 -3.61 -531.610971 2 1 -0.0368 iter: 6 18:56:29 -5.48 -3.71 -531.610169 2 1 -0.0436 iter: 7 18:57:27 -5.75 -3.60 -531.610132 2 1 -0.0232 iter: 8 18:58:26 -5.78 -3.81 -531.609590 2 1 -0.0173 iter: 9 18:59:24 -5.83 -3.86 -531.609526 2 1 -0.0208 iter: 10 19:00:22 -6.11 -3.91 -531.609667 2 1 -0.0265 iter: 11 19:01:21 -6.27 -4.04 -531.609400 2 1 -0.0171 Converged after 11 iterations. Dipole moment: (-58.321788, -40.795366, -0.033553) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.009275) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000023) 1 O ( 0.000000, 0.000000, -0.000103) 2 O ( 0.000000, 0.000000, 0.000044) 3 O ( 0.000000, 0.000000, 0.000037) 4 O ( 0.000000, 0.000000, -0.000053) 5 O ( 0.000000, 0.000000, -0.000033) 6 O ( 0.000000, 0.000000, 0.000004) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, 0.000032) 9 O ( 0.000000, 0.000000, 0.000036) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000010) 12 O ( 0.000000, 0.000000, -0.001049) 13 O ( 0.000000, 0.000000, 0.000094) 14 O ( 0.000000, 0.000000, 0.000076) 15 O ( 0.000000, 0.000000, -0.000181) 16 O ( 0.000000, 0.000000, 0.000027) 17 O ( 0.000000, 0.000000, 0.000026) 18 O ( 0.000000, 0.000000, -0.000032) 19 O ( 0.000000, 0.000000, -0.000024) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000349) 23 O ( 0.000000, 0.000000, -0.000037) 24 O ( 0.000000, 0.000000, -0.000019) 25 O ( 0.000000, 0.000000, -0.000014) 26 O ( 0.000000, 0.000000, -0.000022) 27 O ( 0.000000, 0.000000, 0.000237) 28 O ( 0.000000, 0.000000, 0.000202) 29 O ( 0.000000, 0.000000, -0.000040) 30 O ( 0.000000, 0.000000, -0.000096) 31 O ( 0.000000, 0.000000, 0.000005) 32 O ( 0.000000, 0.000000, 0.000007) 33 O ( 0.000000, 0.000000, -0.000058) 34 O ( 0.000000, 0.000000, -0.000015) 35 O ( 0.000000, 0.000000, -0.000011) 36 O ( 0.000000, 0.000000, -0.000010) 37 O ( 0.000000, 0.000000, 0.000067) 38 O ( 0.000000, 0.000000, 0.000340) 39 O ( 0.000000, 0.000000, 0.000037) 40 O ( 0.000000, 0.000000, 0.000012) 41 O ( 0.000000, 0.000000, -0.000608) 42 O ( 0.000000, 0.000000, 0.000171) 43 O ( 0.000000, 0.000000, 0.000138) 44 O ( 0.000000, 0.000000, -0.000901) 45 O ( 0.000000, 0.000000, -0.000217) 46 O ( 0.000000, 0.000000, -0.000784) 47 Ru ( 0.000000, 0.000000, 0.000527) 48 Ru ( 0.000000, 0.000000, -0.002380) 49 Ru ( 0.000000, 0.000000, -0.000032) 50 Ru ( 0.000000, 0.000000, -0.000207) 51 Ru ( 0.000000, 0.000000, 0.000673) 52 Ru ( 0.000000, 0.000000, -0.000093) 53 Ru ( 0.000000, 0.000000, 0.000060) 54 Ru ( 0.000000, 0.000000, -0.000661) 55 Ru ( 0.000000, 0.000000, 0.000796) 56 Ru ( 0.000000, 0.000000, -0.000604) 57 Ru ( 0.000000, 0.000000, -0.000351) 58 Ru ( 0.000000, 0.000000, 0.000009) 59 Ru ( 0.000000, 0.000000, -0.000792) 60 Ru ( 0.000000, 0.000000, -0.000331) 61 Ru ( 0.000000, 0.000000, 0.000459) 62 Ru ( 0.000000, 0.000000, 0.000154) 63 Ru ( 0.000000, 0.000000, -0.004515) 64 Ru ( 0.000000, 0.000000, 0.000573) 65 Ru ( 0.000000, 0.000000, -0.000099) 66 Ru ( 0.000000, 0.000000, 0.000199) 67 Ru ( 0.000000, 0.000000, -0.000457) 68 Ru ( 0.000000, 0.000000, -0.003694) 69 O ( 0.000000, 0.000000, -0.000004) 70 O ( 0.000000, 0.000000, -0.000126) 71 Ni ( 0.000000, 0.000000, 0.006320) 72 Ni ( 0.000000, 0.000000, 0.000647) 73 O ( 0.000000, 0.000000, 0.000111) 74 O ( 0.000000, 0.000000, -0.000030) 75 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.381539 Potential: -558.418981 External: +0.000000 XC: -395.081520 Entropy (-ST): -0.464568 Local: +24.741846 -------------------------- Free energy: -531.841684 Extrapolated: -531.609400 Dipole-layer corrected work functions: 5.701891, 5.803689 eV Spin contamination: 0.015018 electrons Fermi level: -5.75279 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82367 0.26832 -5.82577 0.27049 0 344 -5.77661 0.20564 -5.77748 0.20700 0 345 -5.72712 0.12480 -5.72781 0.12587 0 346 -5.70135 0.08777 -5.70172 0.08826 1 343 -5.82553 0.27024 -5.82781 0.27255 1 344 -5.80656 0.24854 -5.80679 0.24883 1 345 -5.75220 0.16569 -5.75232 0.16588 1 346 -5.73722 0.14092 -5.73850 0.14301 Gap: 0.024 eV Transition (v -> c): (s=0, k=0, n=344, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00262 0.00528 -0.30584 1 O -0.00100 0.02408 0.54523 2 O -0.45592 0.00004 -0.69238 3 O 0.45463 -0.00231 -0.69021 4 O 0.00357 0.00592 -0.03412 5 O 0.01189 0.01436 0.18722 6 O 0.02793 -0.01374 -0.04269 7 O -0.02978 -0.00805 -0.05043 8 O -0.00257 0.05278 -0.05199 9 O -0.01325 0.03065 -0.00286 10 O -0.01055 0.00478 -0.02557 11 O 0.00547 -0.00664 -0.02557 12 O 0.00911 0.04238 0.01154 13 O 0.02059 0.00642 0.02679 14 O -0.00543 -0.01139 -0.35216 15 O -0.00155 -0.03129 0.52995 16 O -0.44279 -0.00656 -0.69519 17 O 0.44353 -0.00372 -0.69535 18 O 0.00226 0.00738 -0.03477 19 O -0.01336 -0.19731 0.45655 20 O -0.01049 0.00238 -0.04914 21 O 0.01394 -0.00606 -0.04962 22 O -0.00062 -0.03715 -0.06461 23 O 0.01093 0.03463 0.03503 24 O 0.00149 0.00523 -0.00106 25 O -0.00211 0.00456 -0.00863 26 O -0.00390 0.06351 0.06774 27 O 0.05224 0.03698 -0.00702 28 O -0.05914 0.02366 -0.00608 29 O -0.00192 -0.01093 -0.36327 30 O -0.00322 -0.00389 0.61911 31 O -0.44973 0.00598 -0.67864 32 O 0.45013 0.00427 -0.67823 33 O -0.00123 -0.00530 0.03230 34 O -0.01976 0.09176 0.48352 35 O -0.02253 -0.00280 -0.02137 36 O 0.02040 -0.00410 -0.02833 37 O 0.01898 -0.09464 -0.03511 38 O 0.00412 0.02240 -0.02026 39 O -0.01977 -0.02975 0.02119 40 O 0.01130 -0.01110 0.01604 41 O 0.01907 0.10370 -0.01815 42 O -0.00919 0.01195 -0.00636 43 O 0.00994 0.07246 -0.02305 44 O -0.00043 0.02811 1.39883 45 O -0.00360 -0.01414 1.41326 46 O 0.00111 -0.00465 1.33012 47 Ru -0.00057 -0.00200 1.67574 48 Ru 0.00098 -0.01309 -2.41310 49 Ru -0.00065 0.00968 0.23251 50 Ru 0.00804 0.11124 -0.33624 51 Ru -0.00114 0.05769 -0.01492 52 Ru 0.00193 -0.00930 -0.03319 53 Ru -0.00141 -0.06318 -0.04571 54 Ru -0.00270 0.02122 -0.00534 55 Ru 0.00035 -0.00003 1.70826 56 Ru 0.00193 0.11945 -2.37823 57 Ru -0.00229 0.00729 0.21148 58 Ru 0.01991 0.00011 -0.38420 59 Ru 0.00059 0.03367 -0.01006 60 Ru -0.00452 0.00184 -0.00369 61 Ru 0.01946 0.00883 0.01343 62 Ru 0.00027 0.00537 1.69761 63 Ru 0.00051 -0.10401 -2.37825 64 Ru 0.00448 -0.04306 0.25996 65 Ru 0.00945 -0.07238 -0.37795 66 Ru 0.00518 -0.06726 -0.00505 67 Ru 0.00482 0.00781 -0.02036 68 Ru 0.00646 -0.02100 0.01615 69 O -0.00232 0.02553 -0.02342 70 O 0.00581 -0.04401 -0.00173 71 Ni 0.00782 -0.02041 0.01428 72 Ni -0.00223 -0.03183 0.01526 73 O -0.01624 0.01425 0.01071 74 O -0.07480 0.07283 -0.08438 75 H 0.00743 0.04497 -0.04175 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.194967 -0.006906 20.166241 ( 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 0.023695 -0.045853 23.371454 ( 0.0000, 0.0000, 0.0000) 9 O 3.187439 -0.023320 22.728336 ( 0.0000, 0.0000, 0.0000) 10 O 1.245846 1.548457 21.416033 ( 0.0000, 0.0000, 0.0000) 11 O 5.148830 1.544493 21.422399 ( 0.0000, 0.0000, 0.0000) 12 O 0.010496 -0.033022 25.737864 ( 0.0000, 0.0000, 0.0000) 13 O 4.448324 1.534339 24.620536 ( 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 3.199519 3.106167 20.163424 ( 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 0.020929 3.030561 23.375147 ( 0.0000, 0.0000, 0.0000) 23 O 3.195052 3.102777 22.757837 ( 0.0000, 0.0000, 0.0000) 24 O 1.244872 4.645736 21.419120 ( 0.0000, 0.0000, 0.0000) 25 O 5.150861 4.646933 21.422646 ( 0.0000, 0.0000, 0.0000) 26 O -0.178667 3.169482 25.889929 ( 0.0000, 0.0000, 0.0000) 27 O 4.417262 4.744581 24.634572 ( 0.0000, 0.0000, 0.0000) 28 O 2.008940 4.730758 24.732845 ( 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 3.197749 6.209175 20.172260 ( 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 0.032416 6.208577 23.344552 ( 0.0000, 0.0000, 0.0000) 38 O 3.194131 6.214436 22.556342 ( 0.0000, 0.0000, 0.0000) 39 O 1.235673 7.773935 21.404128 ( 0.0000, 0.0000, 0.0000) 40 O 5.159189 7.776215 21.410893 ( 0.0000, 0.0000, 0.0000) 41 O -0.003982 6.277413 25.877771 ( 0.0000, 0.0000, 0.0000) 42 O 4.428883 7.740614 24.667688 ( 0.0000, 0.0000, 0.0000) 43 O 2.001789 7.741395 24.702373 ( 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 -0.001319 -0.000096 21.410569 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197378 1.551964 21.473792 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223799 -0.009793 24.889701 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028660 1.507028 24.616179 ( 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 0.001310 3.105094 21.445446 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199506 4.625201 21.445230 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223850 3.228094 24.875676 ( 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 0.000218 6.203361 21.429870 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192997 7.792718 21.447398 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021317 7.676904 24.726524 ( 0.0000, 0.0000, 0.0000) 69 O 3.337916 3.037294 26.554819 ( 0.0000, 0.0000, 0.0000) 70 O 3.232594 0.025179 26.584599 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209682 6.233437 24.512511 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021999 4.699765 24.625815 ( 0.0000, 0.0000, 1.1000) 73 O 1.983959 1.580191 24.700362 ( 0.0000, 0.0000, 0.0000) 74 O 0.451085 3.152877 27.166816 ( 0.0000, 0.0000, 0.0000) 75 H -0.275753 3.505914 27.725077 ( 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 19:03:52 -2.51 +inf -540.659739 3 1 -0.0060 iter: 2 19:04:50 -1.49 -1.67 -613.936494 36 1 -0.0026 iter: 3 19:05:49 -1.81 -1.27 -531.842616 37 1 -0.0062 iter: 4 19:06:47 -2.48 -2.44 -531.666481 3 1 -0.0080 iter: 5 19:07:45 -3.13 -2.79 -531.635613 2 1 -0.0111 iter: 6 19:08:43 -3.77 -2.99 -531.618884 2 1 -0.0075 iter: 7 19:09:42 -4.10 -3.05 -531.614689 3 1 -0.0029 iter: 8 19:10:40 -4.68 -3.29 -531.609640 2 1 -0.0020 iter: 9 19:11:38 -4.92 -3.39 -531.608553 2 1 -0.0038 iter: 10 19:12:37 -5.32 -3.51 -531.607752 2 1 -0.0022 iter: 11 19:13:35 -5.41 -3.55 -531.608653 2 1 -0.0069 iter: 12 19:14:33 -5.63 -3.53 -531.607088 2 1 -0.0049 iter: 13 19:15:32 -5.83 -3.67 -531.607278 2 1 -0.0108 iter: 14 19:16:30 -5.97 -3.70 -531.606969 2 1 -0.0069 iter: 15 19:17:28 -6.25 -3.78 -531.607322 2 1 -0.0137 iter: 16 19:18:27 -6.36 -3.77 -531.606751 2 1 -0.0054 iter: 17 19:19:25 -6.25 -3.87 -531.606874 2 1 -0.0126 iter: 18 19:20:23 -6.10 -3.94 -531.606597 2 1 +0.0010 iter: 19 19:21:22 -6.24 -4.06 -531.606704 2 1 -0.0047 Converged after 19 iterations. Dipole moment: (-58.487685, -40.897305, -0.034481) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.003217) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000042) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, 0.000026) 3 O ( 0.000000, 0.000000, 0.000022) 4 O ( 0.000000, 0.000000, -0.000128) 5 O ( 0.000000, 0.000000, -0.000064) 6 O ( 0.000000, 0.000000, 0.000002) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000163) 9 O ( 0.000000, 0.000000, -0.000017) 10 O ( 0.000000, 0.000000, 0.000014) 11 O ( 0.000000, 0.000000, 0.000011) 12 O ( 0.000000, 0.000000, -0.000907) 13 O ( 0.000000, 0.000000, -0.000009) 14 O ( 0.000000, 0.000000, 0.000075) 15 O ( 0.000000, 0.000000, -0.000114) 16 O ( 0.000000, 0.000000, 0.000036) 17 O ( 0.000000, 0.000000, 0.000037) 18 O ( 0.000000, 0.000000, -0.000077) 19 O ( 0.000000, 0.000000, -0.000006) 20 O ( 0.000000, 0.000000, -0.000006) 21 O ( 0.000000, 0.000000, -0.000006) 22 O ( 0.000000, 0.000000, -0.000083) 23 O ( 0.000000, 0.000000, -0.000050) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000025) 27 O ( 0.000000, 0.000000, 0.000234) 28 O ( 0.000000, 0.000000, 0.000248) 29 O ( 0.000000, 0.000000, 0.000038) 30 O ( 0.000000, 0.000000, -0.000077) 31 O ( 0.000000, 0.000000, 0.000023) 32 O ( 0.000000, 0.000000, 0.000023) 33 O ( 0.000000, 0.000000, -0.000056) 34 O ( 0.000000, 0.000000, -0.000002) 35 O ( 0.000000, 0.000000, -0.000003) 36 O ( 0.000000, 0.000000, -0.000003) 37 O ( 0.000000, 0.000000, -0.000104) 38 O ( 0.000000, 0.000000, 0.000393) 39 O ( 0.000000, 0.000000, 0.000015) 40 O ( 0.000000, 0.000000, 0.000021) 41 O ( 0.000000, 0.000000, -0.001346) 42 O ( 0.000000, 0.000000, 0.000228) 43 O ( 0.000000, 0.000000, 0.000206) 44 O ( 0.000000, 0.000000, -0.000933) 45 O ( 0.000000, 0.000000, 0.000186) 46 O ( 0.000000, 0.000000, -0.000326) 47 Ru ( 0.000000, 0.000000, 0.000579) 48 Ru ( 0.000000, 0.000000, -0.001362) 49 Ru ( 0.000000, 0.000000, 0.000035) 50 Ru ( 0.000000, 0.000000, 0.000091) 51 Ru ( 0.000000, 0.000000, 0.000647) 52 Ru ( 0.000000, 0.000000, -0.000568) 53 Ru ( 0.000000, 0.000000, 0.000317) 54 Ru ( 0.000000, 0.000000, -0.000947) 55 Ru ( 0.000000, 0.000000, 0.000291) 56 Ru ( 0.000000, 0.000000, 0.002541) 57 Ru ( 0.000000, 0.000000, -0.000150) 58 Ru ( 0.000000, 0.000000, -0.000055) 59 Ru ( 0.000000, 0.000000, -0.000432) 60 Ru ( 0.000000, 0.000000, -0.000504) 61 Ru ( 0.000000, 0.000000, 0.000427) 62 Ru ( 0.000000, 0.000000, 0.000489) 63 Ru ( 0.000000, 0.000000, -0.005288) 64 Ru ( 0.000000, 0.000000, 0.000241) 65 Ru ( 0.000000, 0.000000, -0.000168) 66 Ru ( 0.000000, 0.000000, 0.000201) 67 Ru ( 0.000000, 0.000000, -0.001198) 68 Ru ( 0.000000, 0.000000, -0.006196) 69 O ( 0.000000, 0.000000, -0.000205) 70 O ( 0.000000, 0.000000, -0.000137) 71 Ni ( 0.000000, 0.000000, 0.009530) 72 Ni ( 0.000000, 0.000000, 0.002806) 73 O ( 0.000000, 0.000000, -0.000038) 74 O ( 0.000000, 0.000000, -0.000013) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +398.246374 Potential: -559.153966 External: +0.000000 XC: -395.194035 Entropy (-ST): -0.463736 Local: +24.726791 -------------------------- Free energy: -531.838572 Extrapolated: -531.606704 Dipole-layer corrected work functions: 5.696302, 5.800916 eV Spin contamination: 0.022820 electrons Fermi level: -5.74861 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82141 0.27030 -5.82236 0.27127 0 344 -5.76962 0.20118 -5.77006 0.20189 0 345 -5.72160 0.12271 -5.72192 0.12321 0 346 -5.69685 0.08736 -5.69685 0.08736 1 343 -5.82483 0.27373 -5.82584 0.27471 1 344 -5.80072 0.24643 -5.79999 0.24548 1 345 -5.75007 0.16910 -5.75003 0.16904 1 346 -5.73445 0.14322 -5.73525 0.14453 No gap Forces in eV/Ang: 0 O -0.00294 0.00800 -0.29790 1 O -0.00091 0.02398 0.54304 2 O -0.45905 0.00010 -0.68392 3 O 0.45776 -0.00217 -0.68164 4 O 0.00542 0.03209 0.06622 5 O 0.01355 0.00990 0.19828 6 O 0.02604 -0.01312 -0.04145 7 O -0.02797 -0.00728 -0.04894 8 O -0.00202 -0.02804 0.00368 9 O -0.00696 0.03623 0.06391 10 O 0.01198 -0.05255 -0.00754 11 O -0.02893 -0.01845 -0.00842 12 O -0.00820 -0.01594 -0.04680 13 O -0.00707 0.02514 0.01529 14 O -0.00525 -0.01142 -0.34445 15 O -0.00172 -0.03221 0.52673 16 O -0.44612 -0.00635 -0.68604 17 O 0.44681 -0.00355 -0.68624 18 O -0.00068 0.01987 0.02918 19 O -0.01503 -0.19553 0.46562 20 O -0.01225 0.00465 -0.04763 21 O 0.01578 -0.00385 -0.04796 22 O -0.01848 0.01375 0.05716 23 O -0.00174 -0.01965 0.05727 24 O 0.02034 -0.02814 0.00423 25 O 0.00113 -0.03134 0.00868 26 O -0.09677 -0.03576 -0.20766 27 O -0.00087 -0.00122 -0.01711 28 O 0.02131 -0.04713 -0.01379 29 O -0.00168 -0.01290 -0.35596 30 O -0.00288 -0.00367 0.61142 31 O -0.45276 0.00585 -0.66958 32 O 0.45323 0.00405 -0.66920 33 O 0.00514 0.01824 -0.02634 34 O -0.02081 0.09733 0.50272 35 O -0.02461 -0.00807 -0.01808 36 O 0.02209 -0.00870 -0.02517 37 O 0.00842 0.09538 -0.01462 38 O -0.00552 -0.02643 -0.11018 39 O -0.01755 0.00044 0.01912 40 O -0.00276 -0.03601 0.02191 41 O 0.01526 -0.01196 0.02747 42 O 0.00603 0.06313 -0.00809 43 O -0.03111 -0.01541 -0.00810 44 O -0.00056 0.02653 1.41928 45 O -0.00389 -0.01255 1.43488 46 O 0.00123 -0.00450 1.35004 47 Ru -0.00043 -0.00090 1.67900 48 Ru 0.00110 -0.01291 -2.37962 49 Ru -0.00069 0.00933 0.21595 50 Ru 0.00850 0.11043 -0.32902 51 Ru 0.01637 0.06550 -0.02941 52 Ru 0.00299 0.01652 -0.01817 53 Ru 0.01024 -0.04249 -0.01523 54 Ru 0.00510 0.05486 0.02338 55 Ru 0.00036 -0.00073 1.71253 56 Ru 0.00205 0.11700 -2.34513 57 Ru -0.00182 0.00951 0.20196 58 Ru 0.01898 0.00185 -0.37499 59 Ru -0.00660 0.04598 -0.02601 60 Ru -0.00842 0.02024 0.03391 61 Ru 0.02208 0.04472 0.00011 62 Ru 0.00020 0.00493 1.70197 63 Ru 0.00021 -0.10120 -2.34576 64 Ru 0.00411 -0.04423 0.28783 65 Ru 0.00992 -0.07527 -0.36149 66 Ru -0.00566 -0.05038 0.00006 67 Ru 0.00356 -0.00545 0.00087 68 Ru 0.01333 -0.02607 0.00590 69 O -0.01809 0.01158 -0.03808 70 O 0.02146 -0.01576 -0.01625 71 Ni -0.00944 -0.01348 0.03371 72 Ni -0.00759 -0.03580 0.01974 73 O -0.02899 0.00789 0.01728 74 O 0.00854 0.01717 0.14888 75 H 0.00735 0.03215 0.00589 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195120 -0.006562 20.167452 ( 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 0.023497 -0.047075 23.373018 ( 0.0000, 0.0000, 0.0000) 9 O 3.187264 -0.022637 22.729958 ( 0.0000, 0.0000, 0.0000) 10 O 1.246120 1.547974 21.416156 ( 0.0000, 0.0000, 0.0000) 11 O 5.148349 1.544515 21.422549 ( 0.0000, 0.0000, 0.0000) 12 O 0.009987 -0.034167 25.734770 ( 0.0000, 0.0000, 0.0000) 13 O 4.447648 1.535378 24.620493 ( 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 3.199501 3.106879 20.164090 ( 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 0.020484 3.030699 23.376276 ( 0.0000, 0.0000, 0.0000) 23 O 3.194890 3.102193 22.759251 ( 0.0000, 0.0000, 0.0000) 24 O 1.245361 4.645155 21.419514 ( 0.0000, 0.0000, 0.0000) 25 O 5.150600 4.646266 21.423287 ( 0.0000, 0.0000, 0.0000) 26 O -0.178485 3.169641 25.886905 ( 0.0000, 0.0000, 0.0000) 27 O 4.416809 4.744479 24.634135 ( 0.0000, 0.0000, 0.0000) 28 O 2.009919 4.730233 24.732106 ( 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 3.197912 6.209671 20.172192 ( 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 0.032267 6.210198 23.344063 ( 0.0000, 0.0000, 0.0000) 38 O 3.194041 6.213702 22.554080 ( 0.0000, 0.0000, 0.0000) 39 O 1.235586 7.774075 21.404682 ( 0.0000, 0.0000, 0.0000) 40 O 5.158990 7.775667 21.411409 ( 0.0000, 0.0000, 0.0000) 41 O -0.004255 6.276081 25.878556 ( 0.0000, 0.0000, 0.0000) 42 O 4.429646 7.740655 24.667874 ( 0.0000, 0.0000, 0.0000) 43 O 2.000938 7.740769 24.703224 ( 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 -0.001251 0.001289 21.409376 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197399 1.551964 21.473921 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.224016 -0.010337 24.889334 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028008 1.508862 24.617472 ( 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 0.001490 3.106478 21.444004 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199336 4.625308 21.446003 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224099 3.230277 24.876857 ( 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 0.000242 6.201007 21.428373 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193005 7.793572 21.447800 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.022036 7.676112 24.725662 ( 0.0000, 0.0000, 0.0000) 69 O 3.337321 3.037787 26.552694 ( 0.0000, 0.0000, 0.0000) 70 O 3.233055 0.025841 26.584351 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209225 6.233060 24.513044 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021634 4.700372 24.625980 ( 0.0000, 0.0000, 1.1000) 73 O 1.984263 1.580387 24.700570 ( 0.0000, 0.0000, 0.0000) 74 O 0.449295 3.152017 27.167434 ( 0.0000, 0.0000, 0.0000) 75 H -0.275878 3.505189 27.726872 ( 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 19:23:53 -3.05 +inf -534.093150 3 1 +0.0097 iter: 2 19:24:51 -1.79 -1.87 -573.771916 37 1 +0.0312 iter: 3 19:25:50 -2.11 -1.35 -532.542180 5 1 +0.0111 iter: 4 19:26:48 -2.70 -2.17 -531.761354 3 1 +0.0144 iter: 5 19:27:47 -2.86 -2.57 -531.665784 3 1 +0.0153 iter: 6 19:28:45 -4.05 -2.72 -531.621443 3 1 +0.0161 iter: 7 19:29:44 -4.25 -3.19 -531.610774 3 1 +0.0199 iter: 8 19:30:42 -4.87 -3.49 -531.610201 2 1 +0.0093 iter: 9 19:31:41 -5.09 -3.58 -531.609034 2 1 -0.0028 iter: 10 19:32:39 -5.51 -3.61 -531.609838 2 1 -0.0058 iter: 11 19:33:38 -5.95 -3.65 -531.609009 2 1 +0.0010 iter: 12 19:34:36 -5.98 -3.78 -531.609143 2 1 +0.0050 iter: 13 19:35:35 -6.08 -3.79 -531.608912 2 1 +0.0080 iter: 14 19:36:33 -6.37 -3.87 -531.609201 2 1 +0.0079 iter: 15 19:37:32 -6.46 -3.81 -531.608545 2 1 +0.0102 iter: 16 19:38:30 -6.62 -4.00 -531.608663 2 1 +0.0102 iter: 17 19:39:28 -6.47 -4.00 -531.608466 2 1 +0.0132 Converged after 17 iterations. Dipole moment: (-58.443543, -40.867721, -0.032510) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.009410) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000026) 1 O ( 0.000000, 0.000000, 0.000053) 2 O ( 0.000000, 0.000000, 0.000031) 3 O ( 0.000000, 0.000000, 0.000031) 4 O ( 0.000000, 0.000000, -0.000038) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, 0.000005) 7 O ( 0.000000, 0.000000, 0.000005) 8 O ( 0.000000, 0.000000, 0.000024) 9 O ( 0.000000, 0.000000, -0.000028) 10 O ( 0.000000, 0.000000, 0.000004) 11 O ( 0.000000, 0.000000, 0.000010) 12 O ( 0.000000, 0.000000, -0.000024) 13 O ( 0.000000, 0.000000, 0.000004) 14 O ( 0.000000, 0.000000, 0.000017) 15 O ( 0.000000, 0.000000, 0.000062) 16 O ( 0.000000, 0.000000, 0.000018) 17 O ( 0.000000, 0.000000, 0.000018) 18 O ( 0.000000, 0.000000, -0.000041) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000020) 23 O ( 0.000000, 0.000000, -0.000022) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, -0.000006) 27 O ( 0.000000, 0.000000, 0.000113) 28 O ( 0.000000, 0.000000, 0.000133) 29 O ( 0.000000, 0.000000, 0.000014) 30 O ( 0.000000, 0.000000, 0.000072) 31 O ( 0.000000, 0.000000, 0.000035) 32 O ( 0.000000, 0.000000, 0.000034) 33 O ( 0.000000, 0.000000, -0.000025) 34 O ( 0.000000, 0.000000, -0.000005) 35 O ( 0.000000, 0.000000, 0.000003) 36 O ( 0.000000, 0.000000, 0.000004) 37 O ( 0.000000, 0.000000, 0.000110) 38 O ( 0.000000, 0.000000, 0.000302) 39 O ( 0.000000, 0.000000, 0.000005) 40 O ( 0.000000, 0.000000, 0.000006) 41 O ( 0.000000, 0.000000, -0.000056) 42 O ( 0.000000, 0.000000, 0.000103) 43 O ( 0.000000, 0.000000, 0.000097) 44 O ( 0.000000, 0.000000, 0.000121) 45 O ( 0.000000, 0.000000, 0.000260) 46 O ( 0.000000, 0.000000, 0.000027) 47 Ru ( 0.000000, 0.000000, 0.000727) 48 Ru ( 0.000000, 0.000000, 0.001327) 49 Ru ( 0.000000, 0.000000, 0.000047) 50 Ru ( 0.000000, 0.000000, 0.000008) 51 Ru ( 0.000000, 0.000000, 0.000269) 52 Ru ( 0.000000, 0.000000, -0.000287) 53 Ru ( 0.000000, 0.000000, 0.000192) 54 Ru ( 0.000000, 0.000000, -0.000068) 55 Ru ( 0.000000, 0.000000, 0.000012) 56 Ru ( 0.000000, 0.000000, 0.001112) 57 Ru ( 0.000000, 0.000000, -0.000139) 58 Ru ( 0.000000, 0.000000, -0.000025) 59 Ru ( 0.000000, 0.000000, -0.000121) 60 Ru ( 0.000000, 0.000000, -0.000338) 61 Ru ( 0.000000, 0.000000, 0.000078) 62 Ru ( 0.000000, 0.000000, 0.000279) 63 Ru ( 0.000000, 0.000000, -0.000824) 64 Ru ( 0.000000, 0.000000, 0.000166) 65 Ru ( 0.000000, 0.000000, -0.000064) 66 Ru ( 0.000000, 0.000000, 0.000011) 67 Ru ( 0.000000, 0.000000, -0.000347) 68 Ru ( 0.000000, 0.000000, -0.000421) 69 O ( 0.000000, 0.000000, -0.000116) 70 O ( 0.000000, 0.000000, 0.000029) 71 Ni ( 0.000000, 0.000000, 0.004918) 72 Ni ( 0.000000, 0.000000, 0.000830) 73 O ( 0.000000, 0.000000, -0.000010) 74 O ( 0.000000, 0.000000, -0.000012) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +398.439405 Potential: -559.278819 External: +0.000000 XC: -395.238762 Entropy (-ST): -0.463581 Local: +24.701500 -------------------------- Free energy: -531.840256 Extrapolated: -531.608466 Dipole-layer corrected work functions: 5.699222, 5.797854 eV Spin contamination: 0.004006 electrons Fermi level: -5.74854 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82218 0.27117 -5.82170 0.27067 0 344 -5.77085 0.20325 -5.77041 0.20256 0 345 -5.72208 0.12357 -5.72165 0.12290 0 346 -5.69715 0.08784 -5.69682 0.08741 1 343 -5.82483 0.27380 -5.82413 0.27312 1 344 -5.80132 0.24729 -5.80052 0.24627 1 345 -5.74964 0.16850 -5.74934 0.16800 1 346 -5.73499 0.14423 -5.73448 0.14339 No gap Forces in eV/Ang: 0 O -0.00282 0.00705 -0.30845 1 O -0.00092 0.02385 0.54748 2 O -0.45734 0.00024 -0.68595 3 O 0.45604 -0.00205 -0.68376 4 O 0.00703 0.04049 0.07599 5 O 0.01052 0.01503 0.20296 6 O 0.02755 -0.01341 -0.03873 7 O -0.02924 -0.00763 -0.04610 8 O -0.00291 -0.05879 -0.01105 9 O -0.00471 0.02122 0.09522 10 O 0.00901 -0.06445 -0.00012 11 O -0.02598 -0.02078 -0.00157 12 O -0.00368 -0.00847 -0.03136 13 O -0.00355 0.02035 0.01418 14 O -0.00558 -0.01119 -0.35772 15 O -0.00169 -0.03174 0.52928 16 O -0.44446 -0.00662 -0.68808 17 O 0.44514 -0.00380 -0.68828 18 O -0.00108 0.01395 0.02708 19 O -0.01363 -0.19208 0.47534 20 O -0.01137 0.00395 -0.04824 21 O 0.01495 -0.00432 -0.04838 22 O -0.01622 0.03717 0.05488 23 O -0.00973 -0.03095 0.05206 24 O 0.02019 -0.03163 0.00344 25 O 0.01197 -0.03461 0.00880 26 O -0.10835 -0.04701 -0.16404 27 O -0.00704 0.01679 -0.01997 28 O 0.03150 -0.02614 -0.01708 29 O -0.00152 -0.01158 -0.36742 30 O -0.00296 -0.00399 0.61253 31 O -0.45109 0.00589 -0.67161 32 O 0.45157 0.00413 -0.67118 33 O 0.00524 0.02718 -0.05777 34 O -0.01926 0.08806 0.51246 35 O -0.02328 -0.00543 -0.01857 36 O 0.02093 -0.00641 -0.02515 37 O 0.00886 0.12738 -0.00741 38 O -0.00505 -0.03516 -0.11266 39 O -0.00996 0.01357 0.00008 40 O -0.01183 -0.03679 0.00321 41 O 0.00411 -0.04836 0.02473 42 O -0.02235 0.04949 -0.00554 43 O -0.02657 -0.05495 0.00364 44 O -0.00055 0.02679 1.42329 45 O -0.00372 -0.01337 1.43811 46 O 0.00113 -0.00425 1.35528 47 Ru -0.00043 -0.00123 1.65864 48 Ru 0.00097 -0.01242 -2.39570 49 Ru -0.00009 0.00838 0.22301 50 Ru 0.00768 0.10961 -0.33751 51 Ru 0.00533 -0.00286 0.02199 52 Ru 0.00157 0.02612 -0.00037 53 Ru -0.00274 -0.02527 -0.01924 54 Ru 0.03180 -0.03282 -0.04142 55 Ru 0.00044 -0.00020 1.69230 56 Ru 0.00201 0.11673 -2.36082 57 Ru -0.00183 0.01051 0.20887 58 Ru 0.01906 0.00130 -0.39025 59 Ru -0.01066 -0.03396 0.02323 60 Ru -0.00082 0.00735 0.00366 61 Ru 0.00382 -0.02128 -0.10946 62 Ru 0.00024 0.00492 1.68151 63 Ru 0.00029 -0.10157 -2.36183 64 Ru 0.00430 -0.04304 0.28718 65 Ru 0.00959 -0.07484 -0.36543 66 Ru -0.00436 0.04799 0.03622 67 Ru 0.00408 -0.02886 -0.00776 68 Ru -0.00711 0.00773 0.01736 69 O -0.01361 -0.00760 0.05984 70 O 0.02172 -0.00178 -0.01602 71 Ni 0.00259 0.00965 0.02811 72 Ni 0.00288 -0.03407 0.01543 73 O -0.05191 0.00280 0.01904 74 O 0.06023 -0.01245 0.14904 75 H -0.01698 0.01999 0.01200 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195746 -0.002980 20.175607 ( 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 0.023172 -0.055202 23.378952 ( 0.0000, 0.0000, 0.0000) 9 O 3.187535 -0.021519 22.739653 ( 0.0000, 0.0000, 0.0000) 10 O 1.247420 1.543157 21.418146 ( 0.0000, 0.0000, 0.0000) 11 O 5.145718 1.544327 21.424636 ( 0.0000, 0.0000, 0.0000) 12 O 0.008036 -0.039674 25.723280 ( 0.0000, 0.0000, 0.0000) 13 O 4.444068 1.538919 24.620099 ( 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 3.199307 3.109135 20.168727 ( 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 0.018859 3.036847 23.384527 ( 0.0000, 0.0000, 0.0000) 23 O 3.193142 3.097416 22.764689 ( 0.0000, 0.0000, 0.0000) 24 O 1.248386 4.641406 21.420967 ( 0.0000, 0.0000, 0.0000) 25 O 5.149930 4.641935 21.426184 ( 0.0000, 0.0000, 0.0000) 26 O -0.181314 3.164210 25.873398 ( 0.0000, 0.0000, 0.0000) 27 O 4.413365 4.743990 24.630482 ( 0.0000, 0.0000, 0.0000) 28 O 2.015195 4.726171 24.728162 ( 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 3.198850 6.212695 20.167907 ( 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 0.031422 6.226268 23.341460 ( 0.0000, 0.0000, 0.0000) 38 O 3.193275 6.209598 22.543417 ( 0.0000, 0.0000, 0.0000) 39 O 1.234538 7.776049 21.405182 ( 0.0000, 0.0000, 0.0000) 40 O 5.158402 7.772042 21.412259 ( 0.0000, 0.0000, 0.0000) 41 O -0.006848 6.265245 25.882815 ( 0.0000, 0.0000, 0.0000) 42 O 4.430558 7.743749 24.669688 ( 0.0000, 0.0000, 0.0000) 43 O 1.997009 7.733888 24.709350 ( 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 -0.001109 0.004541 21.406877 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197403 1.552562 21.476290 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.224387 -0.012371 24.886767 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026954 1.513016 24.620878 ( 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 0.001891 3.108619 21.441538 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198889 4.625506 21.448394 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224419 3.235575 24.875312 ( 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 0.000127 6.195702 21.424175 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192995 7.795299 21.449467 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.023940 7.672437 24.723590 ( 0.0000, 0.0000, 0.0000) 69 O 3.334244 3.038116 26.547846 ( 0.0000, 0.0000, 0.0000) 70 O 3.235232 0.031465 26.582033 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.207587 6.232176 24.516311 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020247 4.701656 24.626529 ( 0.0000, 0.0000, 1.1000) 73 O 1.982384 1.580673 24.702202 ( 0.0000, 0.0000, 0.0000) 74 O 0.445500 3.143950 27.177125 ( 0.0000, 0.0000, 0.0000) 75 H -0.276850 3.497806 27.736384 ( 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 19:42:00 -2.28 +inf -531.708744 3 1 +0.0197 iter: 2 19:42:58 -2.95 -2.65 -532.438595 3 1 +0.0233 iter: 3 19:43:57 -3.48 -2.12 -531.628243 3 1 +0.0265 iter: 4 19:44:55 -4.13 -2.96 -531.618850 2 1 +0.0311 iter: 5 19:45:54 -4.13 -3.00 -531.611592 2 1 +0.0134 iter: 6 19:46:52 -4.17 -2.99 -531.686322 3 1 +0.0110 iter: 7 19:47:51 -4.29 -2.65 -531.603685 3 1 +0.0140 iter: 8 19:48:49 -4.84 -3.21 -531.603294 2 1 +0.0144 iter: 9 19:49:48 -4.86 -3.30 -531.602711 3 1 +0.0199 iter: 10 19:50:47 -5.01 -3.31 -531.600667 2 1 +0.0049 iter: 11 19:51:45 -5.06 -3.42 -531.604772 3 1 +0.0045 iter: 12 19:52:43 -4.92 -3.22 -531.600101 2 1 +0.0050 iter: 13 19:53:42 -4.94 -3.55 -531.600032 2 1 +0.0041 iter: 14 19:54:40 -5.14 -3.57 -531.599429 2 1 +0.0038 iter: 15 19:55:39 -5.54 -3.71 -531.600412 2 1 +0.0044 iter: 16 19:56:37 -5.62 -3.58 -531.599095 2 1 +0.0050 iter: 17 19:57:36 -5.56 -3.69 -531.599197 2 1 +0.0037 iter: 18 19:58:34 -5.67 -3.85 -531.599076 2 1 +0.0038 iter: 19 19:59:33 -5.75 -3.82 -531.599389 2 1 +0.0046 iter: 20 20:00:31 -6.34 -3.96 -531.599182 2 1 +0.0035 iter: 21 20:01:30 -6.39 -3.96 -531.599436 2 1 +0.0028 iter: 22 20:02:28 -6.31 -3.99 -531.599311 2 1 +0.0023 iter: 23 20:03:27 -6.50 -4.07 -531.599486 2 1 +0.0025 Converged after 23 iterations. Dipole moment: (-58.042077, -40.499021, -0.038246) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002270) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000014) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000021) 3 O ( 0.000000, 0.000000, 0.000021) 4 O ( 0.000000, 0.000000, -0.000020) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000003) 7 O ( 0.000000, 0.000000, 0.000003) 8 O ( 0.000000, 0.000000, -0.000015) 9 O ( 0.000000, 0.000000, -0.000042) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, 0.000097) 13 O ( 0.000000, 0.000000, 0.000013) 14 O ( 0.000000, 0.000000, 0.000008) 15 O ( 0.000000, 0.000000, 0.000004) 16 O ( 0.000000, 0.000000, 0.000009) 17 O ( 0.000000, 0.000000, 0.000009) 18 O ( 0.000000, 0.000000, -0.000021) 19 O ( 0.000000, 0.000000, -0.000003) 20 O ( 0.000000, 0.000000, 0.000002) 21 O ( 0.000000, 0.000000, 0.000002) 22 O ( 0.000000, 0.000000, -0.000004) 23 O ( 0.000000, 0.000000, -0.000023) 24 O ( 0.000000, 0.000000, 0.000008) 25 O ( 0.000000, 0.000000, 0.000008) 26 O ( 0.000000, 0.000000, 0.000008) 27 O ( 0.000000, 0.000000, 0.000016) 28 O ( 0.000000, 0.000000, 0.000023) 29 O ( 0.000000, 0.000000, 0.000011) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, 0.000022) 32 O ( 0.000000, 0.000000, 0.000022) 33 O ( 0.000000, 0.000000, -0.000011) 34 O ( 0.000000, 0.000000, -0.000007) 35 O ( 0.000000, 0.000000, 0.000002) 36 O ( 0.000000, 0.000000, 0.000002) 37 O ( 0.000000, 0.000000, 0.000005) 38 O ( 0.000000, 0.000000, 0.000069) 39 O ( 0.000000, 0.000000, -0.000005) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000214) 42 O ( 0.000000, 0.000000, 0.000048) 43 O ( 0.000000, 0.000000, 0.000047) 44 O ( 0.000000, 0.000000, -0.000015) 45 O ( 0.000000, 0.000000, -0.000046) 46 O ( 0.000000, 0.000000, -0.000051) 47 Ru ( 0.000000, 0.000000, 0.000447) 48 Ru ( 0.000000, 0.000000, -0.000084) 49 Ru ( 0.000000, 0.000000, 0.000089) 50 Ru ( 0.000000, 0.000000, -0.000022) 51 Ru ( 0.000000, 0.000000, -0.000086) 52 Ru ( 0.000000, 0.000000, -0.000293) 53 Ru ( 0.000000, 0.000000, 0.000057) 54 Ru ( 0.000000, 0.000000, 0.000196) 55 Ru ( 0.000000, 0.000000, 0.000110) 56 Ru ( 0.000000, 0.000000, -0.000247) 57 Ru ( 0.000000, 0.000000, -0.000012) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, 0.000192) 60 Ru ( 0.000000, 0.000000, -0.000322) 61 Ru ( 0.000000, 0.000000, 0.000009) 62 Ru ( 0.000000, 0.000000, 0.000086) 63 Ru ( 0.000000, 0.000000, -0.000095) 64 Ru ( 0.000000, 0.000000, 0.000111) 65 Ru ( 0.000000, 0.000000, -0.000011) 66 Ru ( 0.000000, 0.000000, 0.000175) 67 Ru ( 0.000000, 0.000000, -0.000316) 68 Ru ( 0.000000, 0.000000, 0.000872) 69 O ( 0.000000, 0.000000, -0.000022) 70 O ( 0.000000, 0.000000, 0.000047) 71 Ni ( 0.000000, 0.000000, 0.001500) 72 Ni ( 0.000000, 0.000000, -0.000851) 73 O ( 0.000000, 0.000000, 0.000015) 74 O ( 0.000000, 0.000000, 0.000017) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.719803 Potential: -558.672008 External: +0.000000 XC: -395.123927 Entropy (-ST): -0.461038 Local: +24.707165 -------------------------- Free energy: -531.830006 Extrapolated: -531.599486 Dipole-layer corrected work functions: 5.697742, 5.813776 eV Spin contamination: 0.003041 electrons Fermi level: -5.75576 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83060 0.27237 -5.83062 0.27238 0 344 -5.77957 0.20561 -5.77947 0.20546 0 345 -5.72764 0.12099 -5.72750 0.12079 0 346 -5.70450 0.08801 -5.70443 0.08791 1 343 -5.83243 0.27417 -5.83247 0.27420 1 344 -5.80727 0.24565 -5.80706 0.24538 1 345 -5.75759 0.16971 -5.75752 0.16959 1 346 -5.74292 0.14538 -5.74288 0.14533 No gap Forces in eV/Ang: 0 O -0.00238 0.00282 -0.29969 1 O -0.00115 0.02271 0.55590 2 O -0.45329 0.00030 -0.68837 3 O 0.45212 -0.00189 -0.68668 4 O -0.00124 0.00671 -0.09470 5 O 0.00635 0.03186 0.18038 6 O 0.02386 -0.01390 -0.02516 7 O -0.02489 -0.00948 -0.03124 8 O 0.01571 0.15937 -0.18648 9 O 0.01434 -0.04432 -0.06873 10 O -0.04383 0.07811 -0.00217 11 O 0.07552 0.02572 -0.00642 12 O 0.03235 0.10462 0.17944 13 O 0.07083 -0.05478 0.02355 14 O -0.00581 -0.01062 -0.35003 15 O -0.00153 -0.02945 0.54054 16 O -0.44000 -0.00772 -0.69179 17 O 0.44073 -0.00499 -0.69190 18 O 0.00399 -0.04677 -0.08642 19 O -0.00963 -0.19286 0.46557 20 O -0.01097 0.00010 -0.04132 21 O 0.01463 -0.00788 -0.04131 22 O 0.01543 0.04455 -0.18622 23 O 0.00012 0.05455 -0.05150 24 O -0.04599 0.05109 -0.01224 25 O 0.00779 0.05793 -0.02941 26 O 0.12538 0.10039 0.70007 27 O 0.12494 0.11478 -0.02852 28 O -0.19347 0.15039 -0.02817 29 O -0.00155 -0.00997 -0.35531 30 O -0.00381 -0.00454 0.62661 31 O -0.44702 0.00624 -0.67455 32 O 0.44733 0.00473 -0.67421 33 O -0.00784 -0.01026 0.03272 34 O -0.01708 0.05860 0.47885 35 O -0.02564 0.00698 -0.01473 36 O 0.02431 0.00561 -0.01869 37 O 0.01681 -0.17433 -0.02742 38 O -0.01302 0.06782 0.20761 39 O -0.00186 -0.01151 -0.04127 40 O 0.02994 0.04114 -0.04517 41 O -0.00447 0.12979 -0.11266 42 O -0.10066 -0.10284 -0.01213 43 O 0.12293 0.03149 0.00237 44 O -0.00009 0.02904 1.41771 45 O -0.00298 -0.01826 1.43086 46 O 0.00087 -0.00364 1.35068 47 Ru -0.00072 -0.00347 1.67184 48 Ru 0.00047 -0.00991 -2.38236 49 Ru 0.00019 0.01079 0.28226 50 Ru 0.00585 0.10324 -0.33623 51 Ru -0.05242 -0.18496 0.14265 52 Ru -0.01617 0.01007 0.06894 53 Ru -0.05247 0.04939 0.03065 54 Ru 0.03227 -0.22660 -0.14782 55 Ru 0.00046 0.00176 1.70446 56 Ru 0.00158 0.11750 -2.34942 57 Ru -0.00263 0.01121 0.24226 58 Ru 0.01992 0.00240 -0.39744 59 Ru 0.00280 -0.20241 0.14819 60 Ru 0.02604 -0.06782 -0.06692 61 Ru -0.01872 -0.22172 -0.16864 62 Ru 0.00031 0.00591 1.69382 63 Ru 0.00071 -0.10515 -2.35071 64 Ru 0.00619 -0.03821 0.24102 65 Ru 0.00847 -0.07038 -0.37375 66 Ru 0.01583 0.17864 0.10693 67 Ru -0.00765 -0.01707 0.00325 68 Ru -0.06565 -0.06322 0.17455 69 O 0.03143 -0.01877 0.23692 70 O -0.01336 -0.03419 -0.02876 71 Ni 0.04287 0.05405 -0.03614 72 Ni 0.03762 0.04149 -0.03567 73 O -0.04170 -0.00195 0.01828 74 O -0.04535 -0.03236 -0.55418 75 H -0.15829 0.06307 -0.03705 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195263 -0.005270 20.169984 ( 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 0.023520 -0.049216 23.373665 ( 0.0000, 0.0000, 0.0000) 9 O 3.187508 -0.022525 22.732621 ( 0.0000, 0.0000, 0.0000) 10 O 1.246413 1.546292 21.416750 ( 0.0000, 0.0000, 0.0000) 11 O 5.147661 1.544281 21.423126 ( 0.0000, 0.0000, 0.0000) 12 O 0.009751 -0.035284 25.732932 ( 0.0000, 0.0000, 0.0000) 13 O 4.447042 1.535886 24.620617 ( 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 3.199456 3.107232 20.165342 ( 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 0.020065 3.032867 23.378673 ( 0.0000, 0.0000, 0.0000) 23 O 3.194346 3.100822 22.760528 ( 0.0000, 0.0000, 0.0000) 24 O 1.246085 4.644096 21.419763 ( 0.0000, 0.0000, 0.0000) 25 O 5.150623 4.645081 21.423861 ( 0.0000, 0.0000, 0.0000) 26 O -0.180550 3.167268 25.884198 ( 0.0000, 0.0000, 0.0000) 27 O 4.416273 4.744620 24.632894 ( 0.0000, 0.0000, 0.0000) 28 O 2.010854 4.729141 24.731071 ( 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 3.198160 6.210519 20.170529 ( 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 0.032198 6.215232 23.343510 ( 0.0000, 0.0000, 0.0000) 38 O 3.193725 6.212587 22.551468 ( 0.0000, 0.0000, 0.0000) 39 O 1.235176 7.774741 21.404608 ( 0.0000, 0.0000, 0.0000) 40 O 5.158944 7.774610 21.411500 ( 0.0000, 0.0000, 0.0000) 41 O -0.004861 6.273048 25.879397 ( 0.0000, 0.0000, 0.0000) 42 O 4.429302 7.741734 24.668154 ( 0.0000, 0.0000, 0.0000) 43 O 2.000122 7.738367 24.704568 ( 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 -0.001201 0.001426 21.409577 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197368 1.552451 21.474700 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.224017 -0.010982 24.888573 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028313 1.508779 24.617533 ( 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 0.001397 3.106027 21.444449 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199290 4.625296 21.446466 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224242 3.230411 24.874922 ( 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 0.000134 6.201094 21.428386 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192997 7.793371 21.448167 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.022107 7.674985 24.726075 ( 0.0000, 0.0000, 0.0000) 69 O 3.336514 3.037672 26.552701 ( 0.0000, 0.0000, 0.0000) 70 O 3.233672 0.026945 26.583181 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209017 6.233054 24.514161 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021440 4.700012 24.626180 ( 0.0000, 0.0000, 1.1000) 73 O 1.983097 1.580296 24.701192 ( 0.0000, 0.0000, 0.0000) 74 O 0.449274 3.149846 27.170408 ( 0.0000, 0.0000, 0.0000) 75 H -0.276557 3.503832 27.728954 ( 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 20:05:58 -2.35 +inf -536.592170 3 1 +0.0018 iter: 2 20:06:57 -1.45 -1.71 -615.831229 37 1 +0.0001 iter: 3 20:07:55 -1.74 -1.25 -533.478090 34 1 +0.0012 iter: 4 20:08:53 -2.40 -2.03 -531.977009 4 1 +0.0014 iter: 5 20:09:51 -2.52 -2.39 -531.791691 3 1 +0.0022 iter: 6 20:10:50 -3.55 -2.47 -531.638739 3 1 +0.0019 iter: 7 20:11:48 -4.00 -2.97 -531.632187 2 1 +0.0022 iter: 8 20:12:46 -4.06 -3.01 -531.623808 2 1 +0.0026 iter: 9 20:13:44 -4.72 -2.99 -531.616389 2 1 +0.0025 iter: 10 20:14:43 -4.90 -3.26 -531.614418 2 1 +0.0029 iter: 11 20:15:41 -4.99 -3.31 -531.613687 2 1 +0.0023 iter: 12 20:16:39 -5.14 -3.37 -531.612478 2 1 +0.0026 iter: 13 20:17:38 -5.38 -3.36 -531.613449 2 1 +0.0017 iter: 14 20:18:36 -5.39 -3.41 -531.612062 2 1 +0.0015 iter: 15 20:19:34 -5.44 -3.53 -531.612120 2 1 +0.0019 iter: 16 20:20:33 -5.44 -3.55 -531.611110 2 1 +0.0019 iter: 17 20:21:31 -5.54 -3.61 -531.611629 2 1 +0.0022 iter: 18 20:22:29 -5.55 -3.66 -531.610825 2 1 +0.0025 iter: 19 20:23:27 -5.42 -3.81 -531.610790 2 1 +0.0025 iter: 20 20:24:26 -5.73 -3.88 -531.610398 2 1 +0.0030 iter: 21 20:25:24 -6.18 -3.84 -531.610760 2 1 +0.0022 iter: 22 20:26:22 -6.49 -3.91 -531.610475 2 1 +0.0029 iter: 23 20:27:21 -6.39 -3.98 -531.610493 2 1 +0.0013 iter: 24 20:28:19 -6.46 -4.03 -531.610366 2 1 +0.0022 Converged after 24 iterations. Dipole moment: (-58.315619, -40.743203, -0.035804) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001827) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000007) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, 0.000009) 3 O ( 0.000000, 0.000000, 0.000009) 4 O ( 0.000000, 0.000000, -0.000022) 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, -0.000011) 9 O ( 0.000000, 0.000000, -0.000035) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, 0.000017) 14 O ( 0.000000, 0.000000, 0.000004) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000007) 17 O ( 0.000000, 0.000000, 0.000008) 18 O ( 0.000000, 0.000000, -0.000026) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000002) 21 O ( 0.000000, 0.000000, 0.000002) 22 O ( 0.000000, 0.000000, -0.000023) 23 O ( 0.000000, 0.000000, -0.000024) 24 O ( 0.000000, 0.000000, 0.000005) 25 O ( 0.000000, 0.000000, 0.000006) 26 O ( 0.000000, 0.000000, 0.000008) 27 O ( 0.000000, 0.000000, 0.000026) 28 O ( 0.000000, 0.000000, 0.000032) 29 O ( 0.000000, 0.000000, 0.000010) 30 O ( 0.000000, 0.000000, -0.000009) 31 O ( 0.000000, 0.000000, 0.000011) 32 O ( 0.000000, 0.000000, 0.000011) 33 O ( 0.000000, 0.000000, -0.000012) 34 O ( 0.000000, 0.000000, -0.000003) 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, 0.000090) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000172) 42 O ( 0.000000, 0.000000, 0.000060) 43 O ( 0.000000, 0.000000, 0.000057) 44 O ( 0.000000, 0.000000, -0.000013) 45 O ( 0.000000, 0.000000, -0.000062) 46 O ( 0.000000, 0.000000, -0.000020) 47 Ru ( 0.000000, 0.000000, 0.000162) 48 Ru ( 0.000000, 0.000000, -0.000182) 49 Ru ( 0.000000, 0.000000, 0.000043) 50 Ru ( 0.000000, 0.000000, -0.000018) 51 Ru ( 0.000000, 0.000000, -0.000084) 52 Ru ( 0.000000, 0.000000, -0.000302) 53 Ru ( 0.000000, 0.000000, 0.000053) 54 Ru ( 0.000000, 0.000000, 0.000028) 55 Ru ( 0.000000, 0.000000, 0.000088) 56 Ru ( 0.000000, 0.000000, -0.000247) 57 Ru ( 0.000000, 0.000000, 0.000016) 58 Ru ( 0.000000, 0.000000, -0.000015) 59 Ru ( 0.000000, 0.000000, 0.000159) 60 Ru ( 0.000000, 0.000000, -0.000321) 61 Ru ( 0.000000, 0.000000, 0.000044) 62 Ru ( 0.000000, 0.000000, 0.000115) 63 Ru ( 0.000000, 0.000000, 0.000031) 64 Ru ( 0.000000, 0.000000, 0.000044) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, 0.000139) 67 Ru ( 0.000000, 0.000000, -0.000255) 68 Ru ( 0.000000, 0.000000, 0.000494) 69 O ( 0.000000, 0.000000, -0.000022) 70 O ( 0.000000, 0.000000, 0.000018) 71 Ni ( 0.000000, 0.000000, 0.001959) 72 Ni ( 0.000000, 0.000000, -0.000578) 73 O ( 0.000000, 0.000000, 0.000015) 74 O ( 0.000000, 0.000000, 0.000016) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.259039 Potential: -558.256184 External: +0.000000 XC: -395.110625 Entropy (-ST): -0.464261 Local: +24.729534 -------------------------- Free energy: -531.842497 Extrapolated: -531.610366 Dipole-layer corrected work functions: 5.696852, 5.805479 eV Spin contamination: 0.002723 electrons Fermi level: -5.75117 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82418 0.27052 -5.82419 0.27054 0 344 -5.77448 0.20484 -5.77442 0.20474 0 345 -5.72481 0.12373 -5.72472 0.12358 0 346 -5.70022 0.08842 -5.70015 0.08832 1 343 -5.82615 0.27251 -5.82620 0.27256 1 344 -5.80385 0.24716 -5.80362 0.24687 1 345 -5.75133 0.16695 -5.75130 0.16689 1 346 -5.73714 0.14344 -5.73713 0.14342 No gap Forces in eV/Ang: 0 O -0.00296 0.00579 -0.29689 1 O -0.00080 0.02318 0.55446 2 O -0.45770 0.00012 -0.68308 3 O 0.45648 -0.00210 -0.68093 4 O 0.00185 0.03085 0.04055 5 O 0.01222 0.01904 0.20311 6 O 0.02495 -0.01357 -0.03974 7 O -0.02649 -0.00788 -0.04721 8 O 0.00061 -0.05542 -0.00130 9 O 0.00126 0.00986 0.07082 10 O 0.00163 -0.05069 0.00145 11 O -0.01220 -0.01551 0.00037 12 O 0.00465 0.00107 -0.01403 13 O 0.00426 -0.00424 0.02083 14 O -0.00529 -0.01066 -0.34419 15 O -0.00169 -0.03129 0.53520 16 O -0.44475 -0.00680 -0.68529 17 O 0.44541 -0.00397 -0.68545 18 O 0.00111 0.00274 0.00180 19 O -0.01419 -0.19377 0.47681 20 O -0.01362 0.00338 -0.04787 21 O 0.01716 -0.00529 -0.04791 22 O -0.00478 0.05814 0.05435 23 O -0.00667 -0.01662 0.04664 24 O 0.00773 -0.01193 0.00185 25 O 0.01298 -0.01106 0.00530 26 O -0.14826 -0.07315 -0.14680 27 O -0.01904 -0.00170 -0.00077 28 O 0.04127 -0.01721 -0.00286 29 O -0.00164 -0.01125 -0.35467 30 O -0.00319 -0.00419 0.61703 31 O -0.45159 0.00602 -0.66860 32 O 0.45206 0.00429 -0.66823 33 O 0.00497 0.02110 -0.02923 34 O -0.02045 0.08476 0.51112 35 O -0.02644 -0.00454 -0.01731 36 O 0.02421 -0.00539 -0.02427 37 O 0.00698 0.13001 -0.02850 38 O -0.00037 -0.03123 -0.11058 39 O -0.00058 0.01434 0.00115 40 O -0.01303 -0.02862 0.00281 41 O 0.00413 -0.03965 0.02318 42 O -0.01503 0.04698 0.00680 43 O -0.01615 -0.01815 0.01445 44 O -0.00054 0.02753 1.40349 45 O -0.00387 -0.01458 1.41946 46 O 0.00117 -0.00427 1.33435 47 Ru -0.00048 -0.00161 1.69725 48 Ru 0.00088 -0.01255 -2.39340 49 Ru 0.00029 0.01103 0.21124 50 Ru 0.00761 0.10882 -0.34088 51 Ru 0.01257 -0.01168 -0.00811 52 Ru 0.00231 -0.00657 0.00223 53 Ru 0.00845 0.00462 -0.04797 54 Ru 0.00639 0.01038 0.00468 55 Ru 0.00033 0.00003 1.73052 56 Ru 0.00187 0.11869 -2.36025 57 Ru -0.00204 0.01312 0.19609 58 Ru 0.01942 0.00105 -0.38928 59 Ru -0.01174 0.00241 -0.01527 60 Ru -0.00478 0.01752 0.00226 61 Ru 0.00797 0.00768 -0.02498 62 Ru 0.00029 0.00510 1.72002 63 Ru 0.00041 -0.10315 -2.36019 64 Ru 0.00630 -0.04042 0.27479 65 Ru 0.00922 -0.07456 -0.37545 66 Ru -0.00877 0.02072 0.01843 67 Ru 0.00605 -0.01566 -0.02220 68 Ru 0.00365 0.07273 -0.03562 69 O -0.01087 0.00342 0.00091 70 O 0.01363 0.00003 0.00791 71 Ni -0.00456 -0.02399 0.01705 72 Ni -0.00515 -0.05626 0.01030 73 O -0.04145 -0.00518 0.02642 74 O 0.07211 -0.03761 0.22842 75 H -0.01812 0.02545 -0.01788 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195328 -0.004426 20.171404 ( 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 0.023666 -0.050582 23.373959 ( 0.0000, 0.0000, 0.0000) 9 O 3.187781 -0.022621 22.734075 ( 0.0000, 0.0000, 0.0000) 10 O 1.246510 1.545255 21.417165 ( 0.0000, 0.0000, 0.0000) 11 O 5.147339 1.544200 21.423540 ( 0.0000, 0.0000, 0.0000) 12 O 0.009692 -0.035766 25.732147 ( 0.0000, 0.0000, 0.0000) 13 O 4.446629 1.535856 24.620786 ( 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 3.199438 3.107306 20.166017 ( 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 0.019933 3.034638 23.380170 ( 0.0000, 0.0000, 0.0000) 23 O 3.194011 3.099993 22.761214 ( 0.0000, 0.0000, 0.0000) 24 O 1.246469 4.643546 21.419890 ( 0.0000, 0.0000, 0.0000) 25 O 5.150650 4.644473 21.424185 ( 0.0000, 0.0000, 0.0000) 26 O -0.182237 3.165357 25.882879 ( 0.0000, 0.0000, 0.0000) 27 O 4.415618 4.744603 24.632181 ( 0.0000, 0.0000, 0.0000) 28 O 2.011685 4.728348 24.730527 ( 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 3.198331 6.211013 20.169520 ( 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 0.032179 6.218812 23.342932 ( 0.0000, 0.0000, 0.0000) 38 O 3.193523 6.211887 22.549912 ( 0.0000, 0.0000, 0.0000) 39 O 1.234859 7.775259 21.404424 ( 0.0000, 0.0000, 0.0000) 40 O 5.159018 7.773976 21.411470 ( 0.0000, 0.0000, 0.0000) 41 O -0.005228 6.271037 25.879987 ( 0.0000, 0.0000, 0.0000) 42 O 4.428895 7.742697 24.668492 ( 0.0000, 0.0000, 0.0000) 43 O 1.999786 7.737025 24.705652 ( 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 -0.001129 0.001191 21.409496 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197361 1.552429 21.475389 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.224125 -0.011207 24.887834 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028315 1.508938 24.617825 ( 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 0.001274 3.105841 21.444547 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199241 4.625255 21.446695 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224318 3.230539 24.874292 ( 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 0.000008 6.201204 21.428433 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193020 7.793339 21.448275 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.022194 7.674798 24.726281 ( 0.0000, 0.0000, 0.0000) 69 O 3.336012 3.037670 26.552269 ( 0.0000, 0.0000, 0.0000) 70 O 3.234070 0.027704 26.582718 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208831 6.232628 24.514822 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021251 4.699272 24.626234 ( 0.0000, 0.0000, 1.1000) 73 O 1.982272 1.580093 24.701798 ( 0.0000, 0.0000, 0.0000) 74 O 0.449544 3.148015 27.173292 ( 0.0000, 0.0000, 0.0000) 75 H -0.277048 3.502831 27.729867 ( 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 20:30:49 -3.35 +inf -533.023500 4 1 +0.0012 iter: 2 20:31:48 -2.32 -2.08 -549.779322 3 1 +0.0029 iter: 3 20:32:46 -2.52 -1.47 -531.653963 3 1 +0.0024 iter: 4 20:33:44 -3.46 -2.95 -531.632572 3 1 +0.0028 iter: 5 20:34:42 -4.00 -3.14 -531.624244 3 1 +0.0030 iter: 6 20:35:41 -4.38 -3.26 -531.634789 3 1 +0.0028 iter: 7 20:36:39 -4.75 -2.87 -531.612743 2 1 +0.0038 iter: 8 20:37:37 -5.18 -3.48 -531.612044 2 1 +0.0031 iter: 9 20:38:35 -5.47 -3.62 -531.611537 2 1 +0.0030 iter: 10 20:39:34 -5.54 -3.78 -531.611853 2 1 +0.0039 iter: 11 20:40:32 -6.51 -3.87 -531.611292 2 1 +0.0037 iter: 12 20:41:30 -6.24 -3.82 -531.611677 2 1 +0.0049 iter: 13 20:42:29 -6.25 -3.94 -531.611580 2 1 +0.0046 iter: 14 20:43:27 -6.57 -4.00 -531.611422 2 1 +0.0061 Converged after 14 iterations. Dipole moment: (-58.223650, -40.664413, -0.037365) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.004521) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000011) 1 O ( 0.000000, 0.000000, 0.000018) 2 O ( 0.000000, 0.000000, 0.000008) 3 O ( 0.000000, 0.000000, 0.000008) 4 O ( 0.000000, 0.000000, -0.000032) 5 O ( 0.000000, 0.000000, -0.000004) 6 O ( 0.000000, 0.000000, 0.000004) 7 O ( 0.000000, 0.000000, 0.000004) 8 O ( 0.000000, 0.000000, -0.000004) 9 O ( 0.000000, 0.000000, -0.000048) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000048) 13 O ( 0.000000, 0.000000, 0.000026) 14 O ( 0.000000, 0.000000, 0.000008) 15 O ( 0.000000, 0.000000, 0.000026) 16 O ( 0.000000, 0.000000, 0.000011) 17 O ( 0.000000, 0.000000, 0.000012) 18 O ( 0.000000, 0.000000, -0.000039) 19 O ( 0.000000, 0.000000, -0.000003) 20 O ( 0.000000, 0.000000, 0.000003) 21 O ( 0.000000, 0.000000, 0.000002) 22 O ( 0.000000, 0.000000, -0.000011) 23 O ( 0.000000, 0.000000, -0.000032) 24 O ( 0.000000, 0.000000, 0.000006) 25 O ( 0.000000, 0.000000, 0.000008) 26 O ( 0.000000, 0.000000, 0.000010) 27 O ( 0.000000, 0.000000, 0.000064) 28 O ( 0.000000, 0.000000, 0.000075) 29 O ( 0.000000, 0.000000, 0.000017) 30 O ( 0.000000, 0.000000, 0.000004) 31 O ( 0.000000, 0.000000, 0.000011) 32 O ( 0.000000, 0.000000, 0.000011) 33 O ( 0.000000, 0.000000, -0.000019) 34 O ( 0.000000, 0.000000, -0.000005) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000013) 38 O ( 0.000000, 0.000000, 0.000147) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000144) 42 O ( 0.000000, 0.000000, 0.000098) 43 O ( 0.000000, 0.000000, 0.000096) 44 O ( 0.000000, 0.000000, 0.000050) 45 O ( 0.000000, 0.000000, -0.000046) 46 O ( 0.000000, 0.000000, 0.000073) 47 Ru ( 0.000000, 0.000000, 0.000108) 48 Ru ( 0.000000, 0.000000, -0.000168) 49 Ru ( 0.000000, 0.000000, 0.000040) 50 Ru ( 0.000000, 0.000000, -0.000006) 51 Ru ( 0.000000, 0.000000, -0.000046) 52 Ru ( 0.000000, 0.000000, -0.000411) 53 Ru ( 0.000000, 0.000000, 0.000094) 54 Ru ( 0.000000, 0.000000, 0.000029) 55 Ru ( 0.000000, 0.000000, 0.000124) 56 Ru ( 0.000000, 0.000000, -0.000056) 57 Ru ( 0.000000, 0.000000, 0.000032) 58 Ru ( 0.000000, 0.000000, -0.000016) 59 Ru ( 0.000000, 0.000000, 0.000134) 60 Ru ( 0.000000, 0.000000, -0.000436) 61 Ru ( 0.000000, 0.000000, 0.000116) 62 Ru ( 0.000000, 0.000000, 0.000157) 63 Ru ( 0.000000, 0.000000, 0.000522) 64 Ru ( 0.000000, 0.000000, 0.000030) 65 Ru ( 0.000000, 0.000000, 0.000006) 66 Ru ( 0.000000, 0.000000, 0.000116) 67 Ru ( 0.000000, 0.000000, -0.000396) 68 Ru ( 0.000000, 0.000000, 0.000221) 69 O ( 0.000000, 0.000000, -0.000039) 70 O ( 0.000000, 0.000000, 0.000015) 71 Ni ( 0.000000, 0.000000, 0.003154) 72 Ni ( 0.000000, 0.000000, 0.000184) 73 O ( 0.000000, 0.000000, 0.000021) 74 O ( 0.000000, 0.000000, 0.000009) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.838621 Potential: -558.800949 External: +0.000000 XC: -395.119494 Entropy (-ST): -0.462313 Local: +24.701557 -------------------------- Free energy: -531.842579 Extrapolated: -531.611422 Dipole-layer corrected work functions: 5.700525, 5.813888 eV Spin contamination: 0.002388 electrons Fermi level: -5.75721 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83120 0.27152 -5.83098 0.27129 0 344 -5.78020 0.20432 -5.78002 0.20405 0 345 -5.73016 0.12265 -5.72994 0.12232 0 346 -5.70566 0.08763 -5.70548 0.08740 1 343 -5.83357 0.27387 -5.83336 0.27366 1 344 -5.80939 0.24652 -5.80888 0.24587 1 345 -5.75883 0.16938 -5.75875 0.16924 1 346 -5.74356 0.14407 -5.74340 0.14380 No gap Forces in eV/Ang: 0 O -0.00275 0.00425 -0.29954 1 O -0.00085 0.02313 0.55801 2 O -0.45431 0.00011 -0.69241 3 O 0.45305 -0.00221 -0.69044 4 O 0.00164 0.03474 0.03226 5 O 0.00810 0.01865 0.19933 6 O 0.02657 -0.01379 -0.03251 7 O -0.02802 -0.00858 -0.03968 8 O 0.00451 -0.02736 -0.05232 9 O 0.00254 -0.00601 0.07222 10 O -0.00896 -0.03305 0.01434 11 O 0.00295 0.00102 0.01234 12 O 0.00915 0.01723 0.02515 13 O 0.00828 -0.01316 -0.00030 14 O -0.00540 -0.01090 -0.34815 15 O -0.00161 -0.03072 0.53917 16 O -0.44095 -0.00691 -0.69494 17 O 0.44163 -0.00424 -0.69510 18 O 0.00045 -0.00607 -0.00245 19 O -0.01198 -0.19927 0.47552 20 O -0.01052 0.00190 -0.04438 21 O 0.01391 -0.00617 -0.04445 22 O 0.00399 0.09355 0.00452 23 O -0.00689 -0.01853 0.04082 24 O 0.00928 -0.00874 0.00667 25 O 0.00840 -0.00933 0.00747 26 O -0.03851 -0.03526 -0.00442 27 O 0.01132 0.03609 -0.01105 28 O -0.00647 0.01488 -0.01037 29 O -0.00152 -0.01160 -0.35647 30 O -0.00333 -0.00383 0.61973 31 O -0.44746 0.00604 -0.67848 32 O 0.44793 0.00442 -0.67816 33 O 0.00252 0.02394 -0.03640 34 O -0.01869 0.08072 0.50532 35 O -0.02358 -0.00005 -0.01544 36 O 0.02162 -0.00117 -0.02126 37 O 0.00716 0.11197 -0.03023 38 O -0.00339 -0.01238 -0.02733 39 O -0.00924 0.01574 -0.01339 40 O 0.00124 -0.02559 -0.01207 41 O -0.00466 -0.01074 -0.00801 42 O -0.03845 0.02245 0.00483 43 O 0.00537 -0.02971 0.01620 44 O -0.00036 0.02851 1.41196 45 O -0.00338 -0.01608 1.42627 46 O 0.00107 -0.00434 1.34621 47 Ru -0.00064 -0.00216 1.66046 48 Ru 0.00079 -0.01198 -2.38972 49 Ru -0.00001 0.01372 0.24907 50 Ru 0.00723 0.10889 -0.32373 51 Ru -0.01107 -0.01817 0.02164 52 Ru -0.00350 0.00112 -0.00463 53 Ru -0.01626 -0.01148 0.01501 54 Ru 0.01205 -0.04441 -0.02339 55 Ru 0.00036 0.00084 1.69412 56 Ru 0.00183 0.11839 -2.35629 57 Ru -0.00217 0.00904 0.22387 58 Ru 0.02027 0.00164 -0.37567 59 Ru 0.00191 -0.02461 0.02013 60 Ru 0.00042 -0.01693 -0.02528 61 Ru -0.00805 -0.03610 0.00408 62 Ru 0.00031 0.00508 1.68269 63 Ru 0.00055 -0.10386 -2.35624 64 Ru 0.00577 -0.04068 0.27525 65 Ru 0.00921 -0.07444 -0.36092 66 Ru 0.00727 0.01742 0.02487 67 Ru -0.00012 0.00032 -0.00940 68 Ru -0.00934 -0.01682 0.04299 69 O -0.01163 -0.00115 0.02522 70 O 0.00754 0.00072 -0.00906 71 Ni 0.00378 0.00727 0.00613 72 Ni 0.00716 -0.00608 0.00369 73 O -0.06392 -0.00047 0.00992 74 O 0.04477 -0.04095 0.06007 75 H -0.02801 0.01635 -0.00700 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195342 -0.002398 20.174216 ( 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 0.024168 -0.052603 23.373210 ( 0.0000, 0.0000, 0.0000) 9 O 3.188679 -0.023457 22.737196 ( 0.0000, 0.0000, 0.0000) 10 O 1.246475 1.543061 21.418619 ( 0.0000, 0.0000, 0.0000) 11 O 5.147023 1.544294 21.424908 ( 0.0000, 0.0000, 0.0000) 12 O 0.009805 -0.036847 25.732883 ( 0.0000, 0.0000, 0.0000) 13 O 4.445969 1.535170 24.620716 ( 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 3.199392 3.106796 20.167190 ( 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 0.020064 3.040310 23.383096 ( 0.0000, 0.0000, 0.0000) 23 O 3.193155 3.097920 22.762355 ( 0.0000, 0.0000, 0.0000) 24 O 1.247210 4.642603 21.420153 ( 0.0000, 0.0000, 0.0000) 25 O 5.150796 4.643438 21.424801 ( 0.0000, 0.0000, 0.0000) 26 O -0.185029 3.160202 25.882045 ( 0.0000, 0.0000, 0.0000) 27 O 4.414978 4.744462 24.630693 ( 0.0000, 0.0000, 0.0000) 28 O 2.012380 4.726899 24.729616 ( 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 3.198621 6.212193 20.166934 ( 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 0.032102 6.227356 23.341631 ( 0.0000, 0.0000, 0.0000) 38 O 3.193021 6.210612 22.548322 ( 0.0000, 0.0000, 0.0000) 39 O 1.234352 7.776512 21.403506 ( 0.0000, 0.0000, 0.0000) 40 O 5.159246 7.772541 21.410929 ( 0.0000, 0.0000, 0.0000) 41 O -0.006263 6.267056 25.880616 ( 0.0000, 0.0000, 0.0000) 42 O 4.427484 7.744873 24.669265 ( 0.0000, 0.0000, 0.0000) 43 O 1.999626 7.734025 24.708011 ( 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 -0.001385 -0.000097 21.410115 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197180 1.552452 21.476730 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223825 -0.011157 24.887015 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028573 1.507801 24.617998 ( 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 0.001269 3.104683 21.445788 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199234 4.624520 21.446368 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223875 3.229489 24.873446 ( 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 -0.000000 6.202125 21.429178 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192918 7.793361 21.448646 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021954 7.673305 24.727314 ( 0.0000, 0.0000, 0.0000) 69 O 3.334898 3.037308 26.552211 ( 0.0000, 0.0000, 0.0000) 70 O 3.234614 0.029424 26.581553 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208560 6.232342 24.515855 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021150 4.698439 24.625980 ( 0.0000, 0.0000, 1.1000) 73 O 1.979864 1.579384 24.702747 ( 0.0000, 0.0000, 0.0000) 74 O 0.451256 3.143193 27.178670 ( 0.0000, 0.0000, 0.0000) 75 H -0.278156 3.500781 27.731705 ( 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 20:45:57 -3.02 +inf -532.704716 3 1 +0.0090 iter: 2 20:46:55 -2.17 -2.05 -549.474540 4 1 +0.0073 iter: 3 20:47:54 -2.40 -1.53 -531.805669 4 1 +0.0085 iter: 4 20:48:52 -3.07 -2.50 -531.640304 3 1 +0.0102 iter: 5 20:49:50 -3.42 -2.94 -531.614832 3 1 +0.0114 iter: 6 20:50:48 -4.36 -3.29 -531.616133 3 1 +0.0115 iter: 7 20:51:47 -4.46 -3.36 -531.611637 2 1 +0.0146 iter: 8 20:52:45 -5.01 -3.39 -531.610264 2 1 +0.0093 iter: 9 20:53:43 -5.21 -3.69 -531.610059 2 1 +0.0097 iter: 10 20:54:41 -5.69 -3.75 -531.610229 2 1 +0.0105 iter: 11 20:55:40 -5.97 -3.77 -531.610027 2 1 +0.0129 iter: 12 20:56:38 -5.88 -3.53 -531.610719 2 1 +0.0080 iter: 13 20:57:36 -5.96 -3.73 -531.610236 2 1 +0.0088 iter: 14 20:58:34 -5.93 -3.91 -531.610067 2 1 +0.0082 iter: 15 20:59:33 -5.91 -4.03 -531.609673 2 1 +0.0096 iter: 16 21:00:31 -6.77 -4.05 -531.610052 2 1 +0.0093 Converged after 16 iterations. Dipole moment: (-58.075560, -40.535694, -0.042534) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.007177) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000010) 1 O ( 0.000000, 0.000000, 0.000020) 2 O ( 0.000000, 0.000000, 0.000005) 3 O ( 0.000000, 0.000000, 0.000005) 4 O ( 0.000000, 0.000000, -0.000041) 5 O ( 0.000000, 0.000000, -0.000003) 6 O ( 0.000000, 0.000000, 0.000004) 7 O ( 0.000000, 0.000000, 0.000005) 8 O ( 0.000000, 0.000000, 0.000008) 9 O ( 0.000000, 0.000000, -0.000046) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, 0.000015) 13 O ( 0.000000, 0.000000, 0.000032) 14 O ( 0.000000, 0.000000, 0.000007) 15 O ( 0.000000, 0.000000, 0.000025) 16 O ( 0.000000, 0.000000, 0.000010) 17 O ( 0.000000, 0.000000, 0.000010) 18 O ( 0.000000, 0.000000, -0.000048) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, 0.000003) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000025) 23 O ( 0.000000, 0.000000, -0.000039) 24 O ( 0.000000, 0.000000, 0.000007) 25 O ( 0.000000, 0.000000, 0.000009) 26 O ( 0.000000, 0.000000, 0.000015) 27 O ( 0.000000, 0.000000, 0.000099) 28 O ( 0.000000, 0.000000, 0.000117) 29 O ( 0.000000, 0.000000, 0.000021) 30 O ( 0.000000, 0.000000, 0.000005) 31 O ( 0.000000, 0.000000, 0.000008) 32 O ( 0.000000, 0.000000, 0.000008) 33 O ( 0.000000, 0.000000, -0.000022) 34 O ( 0.000000, 0.000000, -0.000006) 35 O ( 0.000000, 0.000000, -0.000003) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, 0.000034) 38 O ( 0.000000, 0.000000, 0.000237) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000160) 42 O ( 0.000000, 0.000000, 0.000142) 43 O ( 0.000000, 0.000000, 0.000143) 44 O ( 0.000000, 0.000000, 0.000059) 45 O ( 0.000000, 0.000000, -0.000030) 46 O ( 0.000000, 0.000000, 0.000084) 47 Ru ( 0.000000, 0.000000, 0.000071) 48 Ru ( 0.000000, 0.000000, -0.000168) 49 Ru ( 0.000000, 0.000000, 0.000015) 50 Ru ( 0.000000, 0.000000, -0.000007) 51 Ru ( 0.000000, 0.000000, -0.000019) 52 Ru ( 0.000000, 0.000000, -0.000412) 53 Ru ( 0.000000, 0.000000, 0.000065) 54 Ru ( 0.000000, 0.000000, 0.000247) 55 Ru ( 0.000000, 0.000000, 0.000115) 56 Ru ( 0.000000, 0.000000, -0.000021) 57 Ru ( 0.000000, 0.000000, 0.000019) 58 Ru ( 0.000000, 0.000000, -0.000021) 59 Ru ( 0.000000, 0.000000, 0.000107) 60 Ru ( 0.000000, 0.000000, -0.000487) 61 Ru ( 0.000000, 0.000000, 0.000129) 62 Ru ( 0.000000, 0.000000, 0.000149) 63 Ru ( 0.000000, 0.000000, 0.000615) 64 Ru ( 0.000000, 0.000000, 0.000019) 65 Ru ( 0.000000, 0.000000, 0.000005) 66 Ru ( 0.000000, 0.000000, 0.000080) 67 Ru ( 0.000000, 0.000000, -0.000409) 68 Ru ( 0.000000, 0.000000, 0.000304) 69 O ( 0.000000, 0.000000, -0.000060) 70 O ( 0.000000, 0.000000, -0.000020) 71 Ni ( 0.000000, 0.000000, 0.004644) 72 Ni ( 0.000000, 0.000000, 0.000670) 73 O ( 0.000000, 0.000000, 0.000023) 74 O ( 0.000000, 0.000000, 0.000008) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +396.993850 Potential: -558.113949 External: +0.000000 XC: -394.954311 Entropy (-ST): -0.462014 Local: +24.695366 -------------------------- Free energy: -531.841059 Extrapolated: -531.610052 Dipole-layer corrected work functions: 5.697508, 5.826554 eV Spin contamination: 0.002424 electrons Fermi level: -5.76203 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83639 0.27188 -5.83612 0.27161 0 344 -5.78602 0.20590 -5.78569 0.20538 0 345 -5.73479 0.12236 -5.73442 0.12178 0 346 -5.71078 0.08801 -5.71052 0.08768 1 343 -5.83892 0.27438 -5.83867 0.27414 1 344 -5.81390 0.24612 -5.81303 0.24499 1 345 -5.76382 0.16965 -5.76372 0.16949 1 346 -5.74838 0.14405 -5.74817 0.14371 No gap Forces in eV/Ang: 0 O -0.00264 0.00117 -0.30302 1 O -0.00084 0.02287 0.55621 2 O -0.45570 -0.00001 -0.68864 3 O 0.45458 -0.00236 -0.68679 4 O 0.00092 0.02046 0.00929 5 O 0.00493 0.01999 0.19067 6 O 0.02729 -0.01449 -0.03369 7 O -0.02848 -0.00915 -0.04110 8 O 0.00581 -0.01135 -0.03655 9 O 0.00544 -0.02019 0.05026 10 O -0.01804 -0.00988 0.02579 11 O 0.01793 -0.00020 0.02340 12 O 0.00830 0.01111 0.02636 13 O 0.00382 -0.00962 -0.00505 14 O -0.00642 -0.01055 -0.35160 15 O -0.00182 -0.02966 0.53608 16 O -0.44210 -0.00708 -0.69131 17 O 0.44285 -0.00439 -0.69146 18 O 0.00016 -0.00977 -0.02028 19 O -0.01097 -0.20617 0.47233 20 O -0.01109 0.00008 -0.04553 21 O 0.01431 -0.00812 -0.04559 22 O 0.00556 0.09574 -0.01040 23 O -0.00699 -0.01258 0.03535 24 O -0.00546 0.00694 0.00778 25 O 0.01078 0.00918 0.00802 26 O 0.05040 -0.02979 0.16115 27 O 0.04360 0.02295 -0.01397 28 O -0.04821 0.02903 -0.01336 29 O -0.00156 -0.01280 -0.35977 30 O -0.00366 -0.00364 0.61246 31 O -0.44888 0.00608 -0.67474 32 O 0.44932 0.00454 -0.67438 33 O -0.00118 0.01910 -0.00327 34 O -0.01797 0.07322 0.50302 35 O -0.02439 0.00454 -0.01647 36 O 0.02266 0.00288 -0.02209 37 O 0.00281 0.09234 -0.02770 38 O -0.00299 -0.00322 -0.00675 39 O 0.02082 0.00857 -0.01756 40 O -0.01788 -0.01129 -0.02064 41 O -0.01686 -0.01139 -0.03096 42 O -0.01965 -0.02174 0.00623 43 O 0.00912 -0.01985 0.02775 44 O -0.00045 0.02947 1.42228 45 O -0.00330 -0.01804 1.43726 46 O 0.00093 -0.00384 1.35600 47 Ru -0.00068 -0.00268 1.67220 48 Ru 0.00063 -0.01083 -2.38229 49 Ru 0.00009 0.01702 0.26004 50 Ru 0.00698 0.11015 -0.32983 51 Ru -0.01571 0.01959 0.00095 52 Ru -0.00118 -0.01506 -0.00016 53 Ru -0.02857 -0.02728 0.00939 54 Ru -0.01501 -0.00893 -0.00826 55 Ru 0.00054 0.00119 1.70601 56 Ru 0.00154 0.11845 -2.34978 57 Ru -0.00245 0.00718 0.22194 58 Ru 0.02126 0.00029 -0.38205 59 Ru 0.00733 0.01028 0.01414 60 Ru 0.00425 -0.00394 -0.02257 61 Ru -0.00299 -0.01576 0.02898 62 Ru 0.00029 0.00518 1.69451 63 Ru 0.00078 -0.10540 -2.35000 64 Ru 0.00678 -0.03956 0.25287 65 Ru 0.00891 -0.07296 -0.37211 66 Ru 0.01247 -0.02628 0.00022 67 Ru 0.00135 -0.00140 -0.01711 68 Ru -0.00890 0.03206 0.06203 69 O -0.00869 0.00471 -0.01044 70 O -0.00492 0.00581 -0.00434 71 Ni 0.00484 -0.00207 0.00024 72 Ni 0.00156 0.00275 0.00543 73 O -0.03147 -0.00487 0.00820 74 O -0.04740 -0.03392 -0.07380 75 H 0.01513 -0.00804 -0.03154 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195312 -0.000454 20.176803 ( 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 0.024803 -0.053887 23.372336 ( 0.0000, 0.0000, 0.0000) 9 O 3.189864 -0.024757 22.740301 ( 0.0000, 0.0000, 0.0000) 10 O 1.246215 1.541107 21.420603 ( 0.0000, 0.0000, 0.0000) 11 O 5.147038 1.544376 21.426772 ( 0.0000, 0.0000, 0.0000) 12 O 0.009893 -0.038381 25.734269 ( 0.0000, 0.0000, 0.0000) 13 O 4.445140 1.534667 24.620261 ( 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 3.199310 3.105953 20.168217 ( 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 0.020339 3.046948 23.385746 ( 0.0000, 0.0000, 0.0000) 23 O 3.192210 3.095778 22.763465 ( 0.0000, 0.0000, 0.0000) 24 O 1.247630 4.642002 21.420443 ( 0.0000, 0.0000, 0.0000) 25 O 5.151066 4.642739 21.425463 ( 0.0000, 0.0000, 0.0000) 26 O -0.185910 3.155034 25.883177 ( 0.0000, 0.0000, 0.0000) 27 O 4.414482 4.743839 24.629383 ( 0.0000, 0.0000, 0.0000) 28 O 2.012626 4.725421 24.728964 ( 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 3.198837 6.213514 20.164652 ( 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 0.031890 6.236688 23.339728 ( 0.0000, 0.0000, 0.0000) 38 O 3.192468 6.209342 22.547264 ( 0.0000, 0.0000, 0.0000) 39 O 1.234478 7.777767 21.402154 ( 0.0000, 0.0000, 0.0000) 40 O 5.158920 7.771357 21.409979 ( 0.0000, 0.0000, 0.0000) 41 O -0.007523 6.262917 25.880721 ( 0.0000, 0.0000, 0.0000) 42 O 4.426112 7.746942 24.670214 ( 0.0000, 0.0000, 0.0000) 43 O 1.999910 7.731450 24.710824 ( 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 -0.001800 -0.001451 21.410427 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197033 1.552080 21.478411 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223280 -0.010649 24.886381 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028212 1.507123 24.618600 ( 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 0.001412 3.104037 21.446742 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199332 4.623851 21.445970 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223132 3.229008 24.873568 ( 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 0.000121 6.202789 21.429577 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192830 7.793469 21.449012 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021737 7.673001 24.728333 ( 0.0000, 0.0000, 0.0000) 69 O 3.333818 3.036968 26.551528 ( 0.0000, 0.0000, 0.0000) 70 O 3.234862 0.031397 26.580824 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208215 6.231792 24.516452 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021020 4.697995 24.625500 ( 0.0000, 0.0000, 1.1000) 73 O 1.977702 1.578644 24.703612 ( 0.0000, 0.0000, 0.0000) 74 O 0.452357 3.137690 27.183240 ( 0.0000, 0.0000, 0.0000) 75 H -0.278414 3.498306 27.733024 ( 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 21:03:02 -2.88 +inf -534.830774 3 1 +0.0112 iter: 2 21:04:01 -1.66 -1.81 -587.446988 37 1 +0.0132 iter: 3 21:04:59 -1.97 -1.31 -532.842436 30 1 +0.0087 iter: 4 21:05:58 -2.61 -2.11 -531.832882 4 1 +0.0114 iter: 5 21:06:56 -2.73 -2.49 -531.721544 3 1 +0.0144 iter: 6 21:07:55 -3.92 -2.57 -531.624947 3 1 +0.0143 iter: 7 21:08:53 -4.23 -3.10 -531.611513 3 1 +0.0176 iter: 8 21:09:52 -4.59 -3.41 -531.608855 2 1 +0.0087 iter: 9 21:10:50 -5.15 -3.51 -531.617045 3 1 +0.0078 iter: 10 21:11:49 -5.16 -3.18 -531.607285 2 1 +0.0085 iter: 11 21:12:47 -5.42 -3.65 -531.607334 2 1 +0.0081 iter: 12 21:13:46 -5.54 -3.68 -531.606865 2 1 +0.0084 iter: 13 21:14:44 -5.82 -3.76 -531.607203 2 1 +0.0099 iter: 14 21:15:43 -6.17 -3.73 -531.606450 2 1 +0.0091 iter: 15 21:16:41 -6.32 -3.79 -531.606836 2 1 +0.0075 iter: 16 21:17:40 -6.25 -3.86 -531.606674 2 1 +0.0068 iter: 17 21:18:38 -6.24 -3.93 -531.606696 2 1 +0.0085 iter: 18 21:19:37 -6.11 -3.98 -531.606223 2 1 +0.0058 iter: 19 21:20:35 -6.50 -3.99 -531.606376 2 1 +0.0082 iter: 20 21:21:34 -6.60 -4.14 -531.606148 2 1 +0.0044 Converged after 20 iterations. Dipole moment: (-57.968393, -40.422792, -0.043931) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.003637) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000006) 1 O ( 0.000000, 0.000000, 0.000005) 2 O ( 0.000000, 0.000000, -0.000002) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, -0.000012) 5 O ( 0.000000, 0.000000, 0.000014) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000002) 8 O ( 0.000000, 0.000000, -0.000040) 9 O ( 0.000000, 0.000000, -0.000023) 10 O ( 0.000000, 0.000000, -0.000005) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, 0.000249) 13 O ( 0.000000, 0.000000, 0.000028) 14 O ( 0.000000, 0.000000, -0.000007) 15 O ( 0.000000, 0.000000, -0.000009) 16 O ( 0.000000, 0.000000, -0.000003) 17 O ( 0.000000, 0.000000, -0.000003) 18 O ( 0.000000, 0.000000, -0.000013) 19 O ( 0.000000, 0.000000, 0.000007) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000004) 23 O ( 0.000000, 0.000000, -0.000012) 24 O ( 0.000000, 0.000000, 0.000006) 25 O ( 0.000000, 0.000000, 0.000008) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, -0.000006) 28 O ( 0.000000, 0.000000, -0.000004) 29 O ( 0.000000, 0.000000, -0.000003) 30 O ( 0.000000, 0.000000, 0.000010) 31 O ( 0.000000, 0.000000, -0.000004) 32 O ( 0.000000, 0.000000, -0.000004) 33 O ( 0.000000, 0.000000, -0.000009) 34 O ( 0.000000, 0.000000, -0.000003) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000064) 38 O ( 0.000000, 0.000000, 0.000094) 39 O ( 0.000000, 0.000000, -0.000007) 40 O ( 0.000000, 0.000000, -0.000007) 41 O ( 0.000000, 0.000000, 0.000477) 42 O ( 0.000000, 0.000000, 0.000060) 43 O ( 0.000000, 0.000000, 0.000064) 44 O ( 0.000000, 0.000000, 0.000019) 45 O ( 0.000000, 0.000000, 0.000093) 46 O ( 0.000000, 0.000000, -0.000080) 47 Ru ( 0.000000, 0.000000, -0.000010) 48 Ru ( 0.000000, 0.000000, 0.000655) 49 Ru ( 0.000000, 0.000000, 0.000010) 50 Ru ( 0.000000, 0.000000, -0.000037) 51 Ru ( 0.000000, 0.000000, -0.000223) 52 Ru ( 0.000000, 0.000000, -0.000147) 53 Ru ( 0.000000, 0.000000, -0.000032) 54 Ru ( 0.000000, 0.000000, 0.000291) 55 Ru ( 0.000000, 0.000000, -0.000049) 56 Ru ( 0.000000, 0.000000, -0.000045) 57 Ru ( 0.000000, 0.000000, -0.000009) 58 Ru ( 0.000000, 0.000000, 0.000006) 59 Ru ( 0.000000, 0.000000, 0.000239) 60 Ru ( 0.000000, 0.000000, -0.000316) 61 Ru ( 0.000000, 0.000000, -0.000063) 62 Ru ( 0.000000, 0.000000, -0.000062) 63 Ru ( 0.000000, 0.000000, -0.000526) 64 Ru ( 0.000000, 0.000000, 0.000012) 65 Ru ( 0.000000, 0.000000, 0.000040) 66 Ru ( 0.000000, 0.000000, 0.000050) 67 Ru ( 0.000000, 0.000000, -0.000004) 68 Ru ( 0.000000, 0.000000, 0.002018) 69 O ( 0.000000, 0.000000, -0.000035) 70 O ( 0.000000, 0.000000, 0.000002) 71 Ni ( 0.000000, 0.000000, 0.001364) 72 Ni ( 0.000000, 0.000000, -0.001008) 73 O ( 0.000000, 0.000000, 0.000030) 74 O ( 0.000000, 0.000000, 0.000014) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +396.861145 Potential: -558.071203 External: +0.000000 XC: -394.874291 Entropy (-ST): -0.462487 Local: +24.709444 -------------------------- Free energy: -531.837391 Extrapolated: -531.606148 Dipole-layer corrected work functions: 5.698077, 5.831360 eV Spin contamination: 0.003476 electrons Fermi level: -5.76472 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83795 0.27074 -5.83794 0.27074 0 344 -5.79091 0.20935 -5.79058 0.20883 0 345 -5.73823 0.12353 -5.73790 0.12302 0 346 -5.71370 0.08832 -5.71358 0.08817 1 343 -5.83994 0.27274 -5.83991 0.27272 1 344 -5.81758 0.24738 -5.81727 0.24700 1 345 -5.76544 0.16787 -5.76543 0.16785 1 346 -5.75005 0.14240 -5.74996 0.14224 No gap Forces in eV/Ang: 0 O -0.00237 -0.00195 -0.30289 1 O -0.00083 0.02271 0.55720 2 O -0.45787 -0.00001 -0.68345 3 O 0.45679 -0.00242 -0.68159 4 O 0.00471 -0.01180 -0.04356 5 O 0.00284 0.02124 0.19500 6 O 0.02555 -0.01531 -0.03587 7 O -0.02663 -0.01014 -0.04335 8 O 0.00076 0.00792 0.01275 9 O -0.00429 -0.01259 -0.01585 10 O -0.02531 0.02708 0.01617 11 O 0.02941 -0.01405 0.01316 12 O 0.00800 0.01050 -0.00858 13 O 0.03473 0.00638 -0.00205 14 O -0.00606 -0.00948 -0.35180 15 O -0.00163 -0.02847 0.53718 16 O -0.44416 -0.00734 -0.68671 17 O 0.44500 -0.00461 -0.68671 18 O 0.00058 -0.01152 -0.04923 19 O -0.01044 -0.21107 0.48495 20 O -0.01331 -0.00179 -0.04613 21 O 0.01640 -0.00995 -0.04652 22 O -0.00375 -0.03075 -0.04299 23 O 0.00433 0.02646 0.01315 24 O -0.03056 0.02958 0.00534 25 O 0.01347 0.03388 0.00100 26 O 0.14755 0.01852 0.32684 27 O 0.05355 0.01859 0.00456 28 O -0.06675 0.06149 -0.01114 29 O -0.00189 -0.01307 -0.35898 30 O -0.00402 -0.00335 0.61542 31 O -0.45124 0.00610 -0.66999 32 O 0.45162 0.00467 -0.66958 33 O -0.00675 -0.00736 0.07648 34 O -0.01708 0.06752 0.50623 35 O -0.02552 0.00952 -0.01833 36 O 0.02402 0.00747 -0.02376 37 O -0.00431 -0.11985 0.01230 38 O 0.00016 0.01486 0.01073 39 O 0.04924 -0.01636 -0.00741 40 O -0.03844 0.02009 -0.01510 41 O -0.01853 0.02110 -0.05797 42 O 0.02707 -0.07513 0.00437 43 O -0.00268 0.03274 0.03319 44 O -0.00045 0.03015 1.41273 45 O -0.00316 -0.01930 1.42705 46 O 0.00073 -0.00373 1.34570 47 Ru -0.00075 -0.00351 1.68035 48 Ru 0.00055 -0.01037 -2.39350 49 Ru -0.00024 0.01973 0.27466 50 Ru 0.00693 0.11399 -0.32891 51 Ru -0.02118 0.04227 -0.00948 52 Ru -0.00095 -0.02299 0.00244 53 Ru -0.03830 -0.04538 0.01658 54 Ru -0.02456 0.00922 -0.02323 55 Ru 0.00045 0.00190 1.71482 56 Ru 0.00140 0.11925 -2.36136 57 Ru -0.00284 0.00322 0.22454 58 Ru 0.02179 -0.00039 -0.38656 59 Ru 0.01231 0.01672 0.02777 60 Ru 0.00556 -0.00416 -0.02579 61 Ru 0.00004 -0.02092 -0.01099 62 Ru 0.00039 0.00526 1.70334 63 Ru 0.00115 -0.10728 -2.36105 64 Ru 0.00751 -0.03793 0.23160 65 Ru 0.00862 -0.07145 -0.37729 66 Ru 0.01674 -0.03909 -0.01786 67 Ru 0.00218 -0.00779 -0.01687 68 Ru -0.00850 0.03075 0.07152 69 O 0.00561 -0.00293 0.02193 70 O -0.01600 -0.00323 0.01848 71 Ni 0.01244 -0.00306 -0.00755 72 Ni -0.00193 0.01682 0.01105 73 O 0.02216 -0.00154 -0.00200 74 O -0.16589 0.00656 -0.25004 75 H 0.03532 -0.01092 -0.03848 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195308 -0.001494 20.175199 ( 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 0.024585 -0.052795 23.372539 ( 0.0000, 0.0000, 0.0000) 9 O 3.189435 -0.024403 22.738641 ( 0.0000, 0.0000, 0.0000) 10 O 1.246096 1.542234 21.419959 ( 0.0000, 0.0000, 0.0000) 11 O 5.147332 1.544226 21.426143 ( 0.0000, 0.0000, 0.0000) 12 O 0.009979 -0.037748 25.734258 ( 0.0000, 0.0000, 0.0000) 13 O 4.445760 1.534927 24.620285 ( 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 3.199338 3.106054 20.167383 ( 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 0.020296 3.044042 23.384096 ( 0.0000, 0.0000, 0.0000) 23 O 3.192672 3.096956 22.762919 ( 0.0000, 0.0000, 0.0000) 24 O 1.247069 4.642641 21.420305 ( 0.0000, 0.0000, 0.0000) 25 O 5.151126 4.643448 21.425100 ( 0.0000, 0.0000, 0.0000) 26 O -0.184328 3.157517 25.884453 ( 0.0000, 0.0000, 0.0000) 27 O 4.414925 4.743984 24.630295 ( 0.0000, 0.0000, 0.0000) 28 O 2.012129 4.726397 24.729563 ( 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 3.198652 6.212897 20.166214 ( 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 0.031937 6.231915 23.340377 ( 0.0000, 0.0000, 0.0000) 38 O 3.192728 6.210013 22.548163 ( 0.0000, 0.0000, 0.0000) 39 O 1.234938 7.777102 21.402536 ( 0.0000, 0.0000, 0.0000) 40 O 5.158611 7.772170 21.410162 ( 0.0000, 0.0000, 0.0000) 41 O -0.007009 6.265112 25.880055 ( 0.0000, 0.0000, 0.0000) 42 O 4.426844 7.745771 24.669809 ( 0.0000, 0.0000, 0.0000) 43 O 2.000035 7.733227 24.709641 ( 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 -0.001746 -0.000933 21.410225 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197113 1.551977 21.477707 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223299 -0.010660 24.886871 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028103 1.507483 24.618339 ( 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 0.001428 3.104529 21.446341 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199357 4.624157 21.445916 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223287 3.229258 24.873987 ( 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 0.000177 6.202566 21.429377 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192887 7.793331 21.448733 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021772 7.673928 24.728000 ( 0.0000, 0.0000, 0.0000) 69 O 3.334421 3.037120 26.551816 ( 0.0000, 0.0000, 0.0000) 70 O 3.234501 0.030332 26.581512 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208441 6.231902 24.515866 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021116 4.698316 24.625670 ( 0.0000, 0.0000, 1.1000) 73 O 1.978820 1.578963 24.703091 ( 0.0000, 0.0000, 0.0000) 74 O 0.451354 3.140122 27.180384 ( 0.0000, 0.0000, 0.0000) 75 H -0.277754 3.499690 27.731675 ( 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 21:24:06 -3.39 +inf -532.553097 4 1 +0.0028 iter: 2 21:25:04 -2.45 -2.16 -545.379454 3 1 +0.0017 iter: 3 21:26:03 -2.64 -1.52 -531.630053 3 1 +0.0041 iter: 4 21:27:01 -3.53 -3.07 -531.623743 3 1 +0.0046 iter: 5 21:28:00 -4.10 -3.20 -531.617317 2 1 +0.0048 iter: 6 21:28:58 -4.63 -3.35 -531.614268 3 1 +0.0052 iter: 7 21:29:56 -5.06 -3.18 -531.610759 2 1 +0.0052 iter: 8 21:30:55 -5.56 -3.61 -531.610338 2 1 +0.0064 iter: 9 21:31:53 -5.76 -3.61 -531.609986 2 1 +0.0056 iter: 10 21:32:52 -5.68 -3.74 -531.610239 2 1 +0.0070 iter: 11 21:33:50 -6.37 -3.87 -531.609621 2 1 +0.0046 iter: 12 21:34:49 -6.05 -3.72 -531.609810 2 1 +0.0058 iter: 13 21:35:48 -6.06 -3.97 -531.609744 2 1 +0.0020 iter: 14 21:36:46 -6.40 -4.02 -531.609609 2 1 +0.0023 Converged after 14 iterations. Dipole moment: (-58.059553, -40.477200, -0.041364) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002611) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000012) 1 O ( 0.000000, 0.000000, -0.000024) 2 O ( 0.000000, 0.000000, -0.000006) 3 O ( 0.000000, 0.000000, -0.000005) 4 O ( 0.000000, 0.000000, -0.000026) 5 O ( 0.000000, 0.000000, 0.000024) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, -0.000094) 9 O ( 0.000000, 0.000000, -0.000067) 10 O ( 0.000000, 0.000000, -0.000009) 11 O ( 0.000000, 0.000000, -0.000007) 12 O ( 0.000000, 0.000000, 0.000285) 13 O ( 0.000000, 0.000000, 0.000045) 14 O ( 0.000000, 0.000000, -0.000014) 15 O ( 0.000000, 0.000000, -0.000035) 16 O ( 0.000000, 0.000000, -0.000005) 17 O ( 0.000000, 0.000000, -0.000005) 18 O ( 0.000000, 0.000000, -0.000030) 19 O ( 0.000000, 0.000000, 0.000006) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000022) 23 O ( 0.000000, 0.000000, -0.000032) 24 O ( 0.000000, 0.000000, 0.000006) 25 O ( 0.000000, 0.000000, 0.000010) 26 O ( 0.000000, 0.000000, 0.000019) 27 O ( 0.000000, 0.000000, 0.000010) 28 O ( 0.000000, 0.000000, 0.000022) 29 O ( 0.000000, 0.000000, -0.000005) 30 O ( 0.000000, 0.000000, -0.000032) 31 O ( 0.000000, 0.000000, -0.000003) 32 O ( 0.000000, 0.000000, -0.000003) 33 O ( 0.000000, 0.000000, -0.000010) 34 O ( 0.000000, 0.000000, -0.000005) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000056) 38 O ( 0.000000, 0.000000, 0.000100) 39 O ( 0.000000, 0.000000, -0.000011) 40 O ( 0.000000, 0.000000, -0.000009) 41 O ( 0.000000, 0.000000, 0.000903) 42 O ( 0.000000, 0.000000, 0.000074) 43 O ( 0.000000, 0.000000, 0.000078) 44 O ( 0.000000, 0.000000, -0.000112) 45 O ( 0.000000, 0.000000, -0.000056) 46 O ( 0.000000, 0.000000, -0.000169) 47 Ru ( 0.000000, 0.000000, -0.000027) 48 Ru ( 0.000000, 0.000000, -0.000105) 49 Ru ( 0.000000, 0.000000, 0.000040) 50 Ru ( 0.000000, 0.000000, -0.000067) 51 Ru ( 0.000000, 0.000000, -0.000393) 52 Ru ( 0.000000, 0.000000, -0.000345) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000132) 55 Ru ( 0.000000, 0.000000, -0.000082) 56 Ru ( 0.000000, 0.000000, -0.000441) 57 Ru ( 0.000000, 0.000000, 0.000005) 58 Ru ( 0.000000, 0.000000, 0.000009) 59 Ru ( 0.000000, 0.000000, 0.000411) 60 Ru ( 0.000000, 0.000000, -0.000646) 61 Ru ( 0.000000, 0.000000, -0.000043) 62 Ru ( 0.000000, 0.000000, -0.000050) 63 Ru ( 0.000000, 0.000000, -0.000803) 64 Ru ( 0.000000, 0.000000, 0.000055) 65 Ru ( 0.000000, 0.000000, 0.000068) 66 Ru ( 0.000000, 0.000000, 0.000054) 67 Ru ( 0.000000, 0.000000, -0.000209) 68 Ru ( 0.000000, 0.000000, 0.003310) 69 O ( 0.000000, 0.000000, -0.000008) 70 O ( 0.000000, 0.000000, 0.000073) 71 Ni ( 0.000000, 0.000000, 0.001731) 72 Ni ( 0.000000, 0.000000, -0.001489) 73 O ( 0.000000, 0.000000, 0.000048) 74 O ( 0.000000, 0.000000, 0.000025) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.286535 Potential: -558.438572 External: +0.000000 XC: -394.962909 Entropy (-ST): -0.462156 Local: +24.736415 -------------------------- Free energy: -531.840687 Extrapolated: -531.609609 Dipole-layer corrected work functions: 5.699240, 5.824736 eV Spin contamination: 0.006587 electrons Fermi level: -5.76199 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83562 0.27115 -5.83583 0.27137 0 344 -5.78694 0.20741 -5.78659 0.20687 0 345 -5.73513 0.12295 -5.73478 0.12241 0 346 -5.71061 0.08785 -5.71052 0.08774 1 343 -5.83794 0.27347 -5.83833 0.27385 1 344 -5.81420 0.24656 -5.81387 0.24613 1 345 -5.76341 0.16904 -5.76349 0.16917 1 346 -5.74768 0.14298 -5.74784 0.14323 No gap Forces in eV/Ang: 0 O -0.00230 0.00091 -0.29820 1 O -0.00103 0.02308 0.55471 2 O -0.45502 0.00001 -0.69037 3 O 0.45383 -0.00240 -0.68851 4 O -0.00117 -0.03403 -0.08836 5 O 0.00768 0.01951 0.20560 6 O 0.02640 -0.01477 -0.03563 7 O -0.02773 -0.01017 -0.04280 8 O -0.00283 0.02914 0.01871 9 O -0.00992 0.00544 -0.06528 10 O -0.01591 0.04196 -0.01087 11 O 0.02432 -0.02501 -0.01244 12 O 0.00706 0.02220 -0.00830 13 O 0.05982 0.01792 0.00513 14 O -0.00550 -0.00970 -0.34674 15 O -0.00148 -0.02912 0.53663 16 O -0.44111 -0.00717 -0.69376 17 O 0.44195 -0.00453 -0.69377 18 O 0.00176 -0.00711 -0.06234 19 O -0.01246 -0.20674 0.49392 20 O -0.01141 -0.00026 -0.04254 21 O 0.01478 -0.00844 -0.04339 22 O 0.00196 -0.11798 -0.07097 23 O 0.01278 0.05974 -0.00555 24 O -0.04293 0.03694 0.00162 25 O 0.00928 0.04173 -0.00721 26 O 0.17142 0.08408 0.37690 27 O 0.04186 0.01755 0.00849 28 O -0.06271 0.07024 -0.01052 29 O -0.00178 -0.01293 -0.35428 30 O -0.00390 -0.00349 0.62150 31 O -0.44798 0.00609 -0.67711 32 O 0.44837 0.00460 -0.67675 33 O -0.00591 -0.02491 0.10575 34 O -0.01877 0.07453 0.51271 35 O -0.02391 0.00560 -0.01467 36 O 0.02216 0.00447 -0.02021 37 O 0.00040 -0.23592 0.03402 38 O 0.00731 0.03055 0.04878 39 O 0.04194 -0.03558 0.01204 40 O -0.03049 0.03574 0.00389 41 O 0.00002 0.08740 -0.06043 42 O 0.04469 -0.09566 -0.01485 43 O 0.00503 0.09069 0.00084 44 O -0.00037 0.02920 1.41323 45 O -0.00309 -0.01795 1.42747 46 O 0.00083 -0.00402 1.34673 47 Ru -0.00076 -0.00303 1.66691 48 Ru 0.00066 -0.01062 -2.38816 49 Ru -0.00108 0.01851 0.27391 50 Ru 0.00732 0.11487 -0.31827 51 Ru -0.01713 0.01383 -0.00343 52 Ru -0.00289 -0.01219 0.00812 53 Ru -0.02675 -0.03159 0.02014 54 Ru -0.01984 0.00509 -0.01400 55 Ru 0.00038 0.00154 1.70104 56 Ru 0.00155 0.11839 -2.35586 57 Ru -0.00237 0.00377 0.22873 58 Ru 0.02054 0.00077 -0.37546 59 Ru 0.00919 0.00524 0.02986 60 Ru 0.00496 -0.01518 -0.01913 61 Ru 0.00402 -0.02598 -0.01789 62 Ru 0.00037 0.00518 1.68911 63 Ru 0.00099 -0.10594 -2.35568 64 Ru 0.00714 -0.03820 0.24934 65 Ru 0.00907 -0.07180 -0.36178 66 Ru 0.01164 -0.02180 -0.00977 67 Ru 0.00026 -0.00152 -0.01116 68 Ru -0.00956 -0.01261 0.07971 69 O 0.01169 -0.00362 0.02649 70 O -0.01213 -0.01994 0.01505 71 Ni 0.01242 0.00287 -0.01565 72 Ni 0.00016 0.01756 0.00454 73 O 0.04834 0.01056 -0.00395 74 O -0.21170 0.05362 -0.35535 75 H 0.00161 0.02398 -0.02956 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195053 -0.003583 20.171398 ( 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 0.024278 -0.050371 23.373219 ( 0.0000, 0.0000, 0.0000) 9 O 3.189182 -0.024233 22.735285 ( 0.0000, 0.0000, 0.0000) 10 O 1.245781 1.544338 21.419224 ( 0.0000, 0.0000, 0.0000) 11 O 5.148097 1.543281 21.425371 ( 0.0000, 0.0000, 0.0000) 12 O 0.010324 -0.037221 25.734264 ( 0.0000, 0.0000, 0.0000) 13 O 4.448075 1.535909 24.619973 ( 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 3.199372 3.105700 20.165584 ( 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 0.020501 3.038018 23.380560 ( 0.0000, 0.0000, 0.0000) 23 O 3.193422 3.100001 22.761851 ( 0.0000, 0.0000, 0.0000) 24 O 1.245272 4.644315 21.420023 ( 0.0000, 0.0000, 0.0000) 25 O 5.151374 4.645149 21.424364 ( 0.0000, 0.0000, 0.0000) 26 O -0.178915 3.162927 25.891643 ( 0.0000, 0.0000, 0.0000) 27 O 4.414866 4.744078 24.632150 ( 0.0000, 0.0000, 0.0000) 28 O 2.011251 4.728546 24.730935 ( 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 3.198298 6.211732 20.170259 ( 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 0.031846 6.221864 23.340751 ( 0.0000, 0.0000, 0.0000) 38 O 3.193164 6.211378 22.550646 ( 0.0000, 0.0000, 0.0000) 39 O 1.236354 7.775552 21.402975 ( 0.0000, 0.0000, 0.0000) 40 O 5.157326 7.774312 21.410370 ( 0.0000, 0.0000, 0.0000) 41 O -0.006193 6.269581 25.877775 ( 0.0000, 0.0000, 0.0000) 42 O 4.428802 7.743257 24.669088 ( 0.0000, 0.0000, 0.0000) 43 O 2.000828 7.738274 24.708105 ( 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 -0.001852 -0.001153 21.409912 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197142 1.551541 21.477419 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223109 -0.009670 24.888321 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027324 1.508418 24.618709 ( 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 0.001641 3.105414 21.445786 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199491 4.624397 21.445661 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223206 3.229810 24.875121 ( 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 0.000336 6.202557 21.428762 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192907 7.793108 21.448498 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021786 7.675194 24.727776 ( 0.0000, 0.0000, 0.0000) 69 O 3.335405 3.037181 26.552227 ( 0.0000, 0.0000, 0.0000) 70 O 3.233536 0.028643 26.582684 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208752 6.231897 24.514285 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021266 4.699495 24.625500 ( 0.0000, 0.0000, 1.1000) 73 O 1.981007 1.580024 24.702117 ( 0.0000, 0.0000, 0.0000) 74 O 0.447334 3.143611 27.172526 ( 0.0000, 0.0000, 0.0000) 75 H -0.276879 3.502235 27.729704 ( 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 21:39:17 -2.94 +inf -531.771969 3 1 +0.0022 iter: 2 21:40:15 -2.99 -2.46 -534.100504 3 1 +0.0012 iter: 3 21:41:14 -3.21 -1.98 -531.634098 3 1 +0.0010 iter: 4 21:42:12 -3.93 -3.00 -531.622277 2 1 -0.0001 iter: 5 21:43:10 -4.31 -3.25 -531.616724 3 1 +0.0022 iter: 6 21:44:09 -4.82 -3.43 -531.620512 2 1 +0.0041 iter: 7 21:45:07 -4.61 -3.21 -531.615330 2 1 +0.0047 iter: 8 21:46:06 -4.93 -3.17 -531.612229 2 1 +0.0028 iter: 9 21:47:04 -5.25 -3.43 -531.611930 2 1 -0.0008 iter: 10 21:48:03 -5.32 -3.56 -531.612197 2 1 -0.0017 iter: 11 21:49:01 -5.83 -3.70 -531.611577 2 1 +0.0011 iter: 12 21:50:00 -5.46 -3.53 -531.612354 2 1 +0.0025 iter: 13 21:50:58 -5.35 -3.67 -531.611624 2 1 +0.0029 iter: 14 21:51:57 -5.45 -3.81 -531.612087 2 1 +0.0022 iter: 15 21:52:55 -5.60 -3.68 -531.611016 2 1 +0.0019 iter: 16 21:53:54 -6.12 -4.05 -531.611332 2 1 +0.0025 Converged after 16 iterations. Dipole moment: (-58.337911, -40.511162, -0.033100) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001913) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000008) 2 O ( 0.000000, 0.000000, 0.000007) 3 O ( 0.000000, 0.000000, 0.000008) 4 O ( 0.000000, 0.000000, -0.000017) 5 O ( 0.000000, 0.000000, 0.000006) 6 O ( 0.000000, 0.000000, 0.000002) 7 O ( 0.000000, 0.000000, 0.000003) 8 O ( 0.000000, 0.000000, -0.000044) 9 O ( 0.000000, 0.000000, -0.000026) 10 O ( 0.000000, 0.000000, -0.000003) 11 O ( 0.000000, 0.000000, -0.000005) 12 O ( 0.000000, 0.000000, 0.000094) 13 O ( 0.000000, 0.000000, 0.000015) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, 0.000004) 16 O ( 0.000000, 0.000000, 0.000009) 17 O ( 0.000000, 0.000000, 0.000009) 18 O ( 0.000000, 0.000000, -0.000022) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000002) 21 O ( 0.000000, 0.000000, 0.000002) 22 O ( 0.000000, 0.000000, -0.000035) 23 O ( 0.000000, 0.000000, -0.000024) 24 O ( 0.000000, 0.000000, 0.000006) 25 O ( 0.000000, 0.000000, 0.000005) 26 O ( 0.000000, 0.000000, 0.000008) 27 O ( 0.000000, 0.000000, 0.000004) 28 O ( 0.000000, 0.000000, 0.000010) 29 O ( 0.000000, 0.000000, 0.000004) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, 0.000010) 32 O ( 0.000000, 0.000000, 0.000010) 33 O ( 0.000000, 0.000000, -0.000012) 34 O ( 0.000000, 0.000000, -0.000004) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000004) 38 O ( 0.000000, 0.000000, 0.000095) 39 O ( 0.000000, 0.000000, -0.000009) 40 O ( 0.000000, 0.000000, -0.000005) 41 O ( 0.000000, 0.000000, 0.000386) 42 O ( 0.000000, 0.000000, 0.000035) 43 O ( 0.000000, 0.000000, 0.000030) 44 O ( 0.000000, 0.000000, -0.000008) 45 O ( 0.000000, 0.000000, 0.000015) 46 O ( 0.000000, 0.000000, -0.000037) 47 Ru ( 0.000000, 0.000000, 0.000108) 48 Ru ( 0.000000, 0.000000, 0.000187) 49 Ru ( 0.000000, 0.000000, 0.000039) 50 Ru ( 0.000000, 0.000000, -0.000064) 51 Ru ( 0.000000, 0.000000, -0.000213) 52 Ru ( 0.000000, 0.000000, -0.000216) 53 Ru ( 0.000000, 0.000000, 0.000013) 54 Ru ( 0.000000, 0.000000, -0.000112) 55 Ru ( 0.000000, 0.000000, 0.000079) 56 Ru ( 0.000000, 0.000000, -0.000044) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000349) 60 Ru ( 0.000000, 0.000000, -0.000466) 61 Ru ( 0.000000, 0.000000, -0.000039) 62 Ru ( 0.000000, 0.000000, 0.000127) 63 Ru ( 0.000000, 0.000000, -0.000210) 64 Ru ( 0.000000, 0.000000, 0.000061) 65 Ru ( 0.000000, 0.000000, 0.000041) 66 Ru ( 0.000000, 0.000000, 0.000117) 67 Ru ( 0.000000, 0.000000, -0.000129) 68 Ru ( 0.000000, 0.000000, 0.001348) 69 O ( 0.000000, 0.000000, -0.000015) 70 O ( 0.000000, 0.000000, 0.000023) 71 Ni ( 0.000000, 0.000000, 0.001458) 72 Ni ( 0.000000, 0.000000, -0.001484) 73 O ( 0.000000, 0.000000, 0.000015) 74 O ( 0.000000, 0.000000, 0.000026) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.695092 Potential: -558.639805 External: +0.000000 XC: -395.183941 Entropy (-ST): -0.462617 Local: +24.748630 -------------------------- Free energy: -531.842641 Extrapolated: -531.611332 Dipole-layer corrected work functions: 5.697552, 5.797973 eV Spin contamination: 0.003730 electrons Fermi level: -5.74776 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82163 0.27139 -5.82155 0.27131 0 344 -5.77043 0.20382 -5.77031 0.20362 0 345 -5.72035 0.12209 -5.72022 0.12188 0 346 -5.69628 0.08772 -5.69620 0.08762 1 343 -5.82493 0.27465 -5.82488 0.27460 1 344 -5.79883 0.24508 -5.79874 0.24496 1 345 -5.74983 0.17012 -5.74979 0.17005 1 346 -5.73430 0.14436 -5.73423 0.14425 No gap Forces in eV/Ang: 0 O -0.00246 0.00416 -0.30149 1 O -0.00088 0.02355 0.55245 2 O -0.45291 0.00003 -0.68965 3 O 0.45167 -0.00232 -0.68758 4 O -0.00427 -0.00432 -0.02372 5 O 0.01118 0.01330 0.20216 6 O 0.02688 -0.01416 -0.03917 7 O -0.02872 -0.00897 -0.04664 8 O -0.00190 -0.00010 -0.01209 9 O -0.00693 0.01230 0.00355 10 O 0.00550 -0.00133 -0.01776 11 O -0.00420 -0.00543 -0.01629 12 O 0.00164 0.03787 0.02080 13 O 0.00259 0.01419 0.02767 14 O -0.00538 -0.01077 -0.34871 15 O -0.00156 -0.03033 0.53369 16 O -0.43945 -0.00680 -0.69262 17 O 0.44023 -0.00408 -0.69266 18 O 0.00064 0.00756 -0.01229 19 O -0.01415 -0.20192 0.48455 20 O -0.01121 0.00356 -0.04197 21 O 0.01472 -0.00480 -0.04271 22 O 0.00340 -0.01251 0.01681 23 O 0.00094 0.01238 0.00249 24 O 0.01204 -0.00203 -0.00554 25 O -0.00803 -0.00121 -0.00934 26 O -0.09569 -0.00445 -0.12206 27 O 0.03685 0.00918 -0.00657 28 O -0.04259 0.02800 -0.01482 29 O -0.00183 -0.01239 -0.35784 30 O -0.00344 -0.00356 0.61685 31 O -0.44616 0.00594 -0.67601 32 O 0.44653 0.00431 -0.67549 33 O 0.00100 -0.01115 0.00339 34 O -0.02095 0.08753 0.50394 35 O -0.02353 -0.00251 -0.01541 36 O 0.02145 -0.00349 -0.02167 37 O 0.00848 -0.02936 0.01616 38 O 0.00417 0.00937 0.00670 39 O -0.02322 -0.01128 0.01314 40 O 0.02578 -0.00302 0.01361 41 O 0.01347 0.04089 0.00070 42 O -0.00478 -0.02929 -0.01147 43 O 0.00480 0.00214 -0.02234 44 O -0.00055 0.02720 1.42164 45 O -0.00355 -0.01483 1.43639 46 O 0.00083 -0.00428 1.35318 47 Ru -0.00054 -0.00190 1.67046 48 Ru 0.00086 -0.01145 -2.37996 49 Ru -0.00152 0.01720 0.24259 50 Ru 0.00808 0.11328 -0.32682 51 Ru 0.01926 0.03810 0.00854 52 Ru 0.00202 0.01583 -0.03255 53 Ru 0.02912 -0.04429 -0.02607 54 Ru 0.02251 0.00325 -0.01813 55 Ru 0.00044 0.00040 1.70287 56 Ru 0.00185 0.11668 -2.34734 57 Ru -0.00193 0.00384 0.21521 58 Ru 0.01856 0.00057 -0.38201 59 Ru -0.01439 -0.01105 0.00641 60 Ru -0.00657 -0.00107 0.00231 61 Ru 0.02624 -0.01100 -0.05359 62 Ru 0.00025 0.00495 1.69199 63 Ru 0.00090 -0.10290 -2.34728 64 Ru 0.00642 -0.03886 0.28107 65 Ru 0.00974 -0.07414 -0.36859 66 Ru -0.01214 0.00653 0.00783 67 Ru 0.00037 -0.00532 -0.01124 68 Ru 0.00131 -0.03253 0.01219 69 O 0.00363 -0.00944 0.05573 70 O 0.00983 -0.00572 0.01625 71 Ni 0.00326 0.02823 0.00438 72 Ni -0.00237 -0.02478 0.00906 73 O 0.00430 0.00729 0.01109 74 O 0.01951 0.01797 0.10035 75 H -0.02911 0.03974 0.01297 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.194959 -0.003695 20.171054 ( 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 0.024238 -0.050553 23.372866 ( 0.0000, 0.0000, 0.0000) 9 O 3.189101 -0.024119 22.735010 ( 0.0000, 0.0000, 0.0000) 10 O 1.245886 1.544461 21.418931 ( 0.0000, 0.0000, 0.0000) 11 O 5.147987 1.543317 21.425095 ( 0.0000, 0.0000, 0.0000) 12 O 0.010517 -0.036523 25.734861 ( 0.0000, 0.0000, 0.0000) 13 O 4.448184 1.535761 24.620348 ( 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 3.199397 3.105823 20.165477 ( 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 0.020562 3.037621 23.380752 ( 0.0000, 0.0000, 0.0000) 23 O 3.193475 3.100222 22.761617 ( 0.0000, 0.0000, 0.0000) 24 O 1.245479 4.644214 21.419902 ( 0.0000, 0.0000, 0.0000) 25 O 5.151187 4.645060 21.424150 ( 0.0000, 0.0000, 0.0000) 26 O -0.180372 3.162780 25.890520 ( 0.0000, 0.0000, 0.0000) 27 O 4.415206 4.744418 24.632044 ( 0.0000, 0.0000, 0.0000) 28 O 2.010848 4.728927 24.730800 ( 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 3.198308 6.211457 20.170172 ( 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 0.031977 6.221233 23.341130 ( 0.0000, 0.0000, 0.0000) 38 O 3.193231 6.211590 22.551196 ( 0.0000, 0.0000, 0.0000) 39 O 1.235732 7.775462 21.403237 ( 0.0000, 0.0000, 0.0000) 40 O 5.157950 7.774392 21.410642 ( 0.0000, 0.0000, 0.0000) 41 O -0.006012 6.269821 25.877895 ( 0.0000, 0.0000, 0.0000) 42 O 4.428572 7.742749 24.668753 ( 0.0000, 0.0000, 0.0000) 43 O 2.000956 7.738063 24.707467 ( 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 -0.001556 -0.000818 21.410222 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197171 1.551908 21.476871 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223624 -0.010458 24.888023 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027837 1.508106 24.618262 ( 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 0.001367 3.105097 21.446222 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199401 4.624311 21.445682 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223702 3.229454 24.874335 ( 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 0.000150 6.203026 21.429115 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192912 7.792897 21.448327 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021726 7.674767 24.728077 ( 0.0000, 0.0000, 0.0000) 69 O 3.335462 3.037141 26.552922 ( 0.0000, 0.0000, 0.0000) 70 O 3.233663 0.028231 26.582437 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208897 6.232380 24.514477 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021275 4.698845 24.625727 ( 0.0000, 0.0000, 1.1000) 73 O 1.981045 1.580086 24.702143 ( 0.0000, 0.0000, 0.0000) 74 O 0.447280 3.144356 27.173508 ( 0.0000, 0.0000, 0.0000) 75 H -0.277427 3.503214 27.729713 ( 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 21:56:24 -2.86 +inf -538.805572 3 1 +0.0025 iter: 2 21:57:23 -1.32 -1.64 -646.595525 36 1 +0.0013 iter: 3 21:58:21 -1.76 -1.17 -534.272236 36 1 +0.0009 iter: 4 21:59:20 -2.34 -1.98 -532.098967 4 1 +0.0012 iter: 5 22:00:18 -2.39 -2.35 -531.953387 4 1 +0.0019 iter: 6 22:01:17 -3.44 -2.34 -531.648463 2 1 +0.0017 iter: 7 22:02:15 -3.80 -2.91 -531.628615 2 1 +0.0022 iter: 8 22:03:13 -3.92 -3.19 -531.619911 3 1 +0.0026 iter: 9 22:04:12 -4.36 -3.15 -531.615383 2 1 +0.0020 iter: 10 22:05:10 -4.59 -3.42 -531.614185 2 1 +0.0009 iter: 11 22:06:09 -4.80 -3.41 -531.613831 2 1 +0.0011 iter: 12 22:07:07 -5.13 -3.56 -531.613058 2 1 +0.0016 iter: 13 22:08:06 -5.34 -3.65 -531.613806 2 1 +0.0010 iter: 14 22:09:04 -5.68 -3.58 -531.613001 2 1 +0.0006 iter: 15 22:10:03 -5.95 -3.68 -531.613453 2 1 +0.0008 iter: 16 22:11:02 -6.11 -3.62 -531.612982 2 1 +0.0008 iter: 17 22:12:01 -6.33 -3.68 -531.612961 2 1 +0.0006 iter: 18 22:12:59 -6.55 -3.68 -531.612245 2 1 +0.0009 iter: 19 22:13:58 -6.68 -3.83 -531.612514 2 1 +0.0006 iter: 20 22:14:56 -6.53 -3.77 -531.612219 2 1 +0.0008 iter: 21 22:15:55 -6.39 -3.86 -531.612132 2 1 +0.0006 iter: 22 22:16:53 -6.35 -3.89 -531.611591 2 1 +0.0008 iter: 23 22:17:51 -6.89 -4.00 -531.612000 2 1 +0.0007 iter: 24 22:18:50 -6.74 -3.93 -531.611512 2 1 +0.0010 iter: 25 22:19:48 -6.56 -4.12 -531.611343 2 1 +0.0007 Converged after 25 iterations. Dipole moment: (-58.328236, -40.499249, -0.034882) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000269) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000007) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000009) 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, -0.000018) 9 O ( 0.000000, 0.000000, -0.000015) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, -0.000020) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, 0.000006) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, -0.000014) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000028) 23 O ( 0.000000, 0.000000, -0.000017) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, 0.000004) 27 O ( 0.000000, 0.000000, -0.000003) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, 0.000005) 31 O ( 0.000000, 0.000000, 0.000002) 32 O ( 0.000000, 0.000000, 0.000002) 33 O ( 0.000000, 0.000000, -0.000007) 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, -0.000018) 38 O ( 0.000000, 0.000000, 0.000040) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000122) 42 O ( 0.000000, 0.000000, 0.000013) 43 O ( 0.000000, 0.000000, 0.000010) 44 O ( 0.000000, 0.000000, 0.000016) 45 O ( 0.000000, 0.000000, 0.000018) 46 O ( 0.000000, 0.000000, 0.000006) 47 Ru ( 0.000000, 0.000000, 0.000014) 48 Ru ( 0.000000, 0.000000, 0.000120) 49 Ru ( 0.000000, 0.000000, 0.000018) 50 Ru ( 0.000000, 0.000000, -0.000037) 51 Ru ( 0.000000, 0.000000, -0.000118) 52 Ru ( 0.000000, 0.000000, -0.000141) 53 Ru ( 0.000000, 0.000000, 0.000011) 54 Ru ( 0.000000, 0.000000, -0.000173) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000039) 57 Ru ( 0.000000, 0.000000, 0.000008) 58 Ru ( 0.000000, 0.000000, -0.000008) 59 Ru ( 0.000000, 0.000000, 0.000220) 60 Ru ( 0.000000, 0.000000, -0.000308) 61 Ru ( 0.000000, 0.000000, -0.000007) 62 Ru ( 0.000000, 0.000000, 0.000034) 63 Ru ( 0.000000, 0.000000, 0.000005) 64 Ru ( 0.000000, 0.000000, 0.000015) 65 Ru ( 0.000000, 0.000000, 0.000018) 66 Ru ( 0.000000, 0.000000, 0.000100) 67 Ru ( 0.000000, 0.000000, -0.000049) 68 Ru ( 0.000000, 0.000000, 0.000357) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, 0.000014) 71 Ni ( 0.000000, 0.000000, 0.000696) 72 Ni ( 0.000000, 0.000000, -0.000791) 73 O ( 0.000000, 0.000000, 0.000001) 74 O ( 0.000000, 0.000000, 0.000013) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.964885 Potential: -558.912923 External: +0.000000 XC: -395.138546 Entropy (-ST): -0.463462 Local: +24.706973 -------------------------- Free energy: -531.843074 Extrapolated: -531.611343 Dipole-layer corrected work functions: 5.697381, 5.803209 eV Spin contamination: 0.002043 electrons Fermi level: -5.75030 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82364 0.27086 -5.82358 0.27080 0 344 -5.77371 0.20499 -5.77371 0.20499 0 345 -5.72356 0.12314 -5.72354 0.12311 0 346 -5.69919 0.08821 -5.69916 0.08816 1 343 -5.82587 0.27310 -5.82581 0.27303 1 344 -5.80242 0.24644 -5.80245 0.24649 1 345 -5.75118 0.16814 -5.75117 0.16812 1 346 -5.73608 0.14314 -5.73603 0.14305 No gap Forces in eV/Ang: 0 O -0.00261 0.00389 -0.30416 1 O -0.00079 0.02338 0.54739 2 O -0.45933 0.00007 -0.67964 3 O 0.45816 -0.00226 -0.67750 4 O 0.00086 0.00637 0.00465 5 O 0.00879 0.01515 0.19490 6 O 0.02553 -0.01425 -0.04011 7 O -0.02725 -0.00879 -0.04772 8 O -0.00329 -0.00757 -0.00117 9 O -0.00753 0.00838 0.03187 10 O -0.00175 -0.01076 -0.00358 11 O -0.00149 0.00125 -0.00022 12 O -0.00254 0.02153 -0.00071 13 O -0.02536 0.00254 0.01628 14 O -0.00546 -0.01063 -0.35121 15 O -0.00158 -0.03032 0.52855 16 O -0.44627 -0.00689 -0.68210 17 O 0.44705 -0.00409 -0.68219 18 O -0.00034 0.00693 -0.00336 19 O -0.01319 -0.20173 0.47783 20 O -0.01360 0.00248 -0.04634 21 O 0.01710 -0.00574 -0.04686 22 O 0.00098 0.01815 0.01023 23 O 0.00004 -0.00670 0.02196 24 O 0.01505 -0.00535 0.00479 25 O -0.00166 -0.00449 0.00476 26 O -0.05580 -0.00588 -0.09382 27 O 0.04477 0.00978 -0.00742 28 O -0.03397 0.00620 -0.00856 29 O -0.00186 -0.01214 -0.36054 30 O -0.00350 -0.00359 0.61246 31 O -0.45326 0.00601 -0.66553 32 O 0.45368 0.00438 -0.66504 33 O 0.00091 -0.00255 -0.01855 34 O -0.01954 0.08492 0.49944 35 O -0.02583 -0.00071 -0.01790 36 O 0.02375 -0.00199 -0.02423 37 O 0.00532 0.02749 0.01570 38 O 0.00355 -0.00101 -0.02402 39 O -0.00803 -0.00314 0.00719 40 O 0.01029 -0.01549 0.00664 41 O 0.00371 0.00187 0.01551 42 O -0.01290 -0.00705 -0.00236 43 O -0.00539 -0.02061 -0.01067 44 O -0.00055 0.02768 1.42133 45 O -0.00357 -0.01513 1.43624 46 O 0.00090 -0.00427 1.35247 47 Ru -0.00055 -0.00199 1.68381 48 Ru 0.00072 -0.01215 -2.38881 49 Ru -0.00105 0.01521 0.24032 50 Ru 0.00784 0.11310 -0.33377 51 Ru -0.00347 0.04181 0.00444 52 Ru 0.00165 -0.00488 -0.01490 53 Ru -0.00403 -0.02126 -0.03029 54 Ru 0.01649 -0.01798 -0.01551 55 Ru 0.00040 0.00029 1.71752 56 Ru 0.00184 0.11794 -2.35486 57 Ru -0.00212 0.00495 0.20985 58 Ru 0.01986 -0.00053 -0.38567 59 Ru -0.00031 0.00447 0.00480 60 Ru -0.00341 0.01084 0.00216 61 Ru 0.00154 -0.00208 -0.01057 62 Ru 0.00028 0.00519 1.70671 63 Ru 0.00074 -0.10360 -2.35481 64 Ru 0.00595 -0.03958 0.26576 65 Ru 0.00949 -0.07390 -0.37564 66 Ru 0.00020 -0.03885 0.00493 67 Ru 0.00190 0.00066 -0.00899 68 Ru 0.00128 0.02703 -0.01514 69 O -0.00156 0.00287 0.00924 70 O 0.00828 -0.00016 0.01521 71 Ni 0.00171 0.00979 0.01007 72 Ni 0.00277 -0.01071 0.00629 73 O -0.00351 -0.00236 0.01072 74 O 0.03418 0.00265 0.06445 75 H -0.02529 0.02860 0.00804 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.194938 -0.003345 20.171475 ( 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 0.024178 -0.051247 23.372318 ( 0.0000, 0.0000, 0.0000) 9 O 3.188874 -0.023795 22.735709 ( 0.0000, 0.0000, 0.0000) 10 O 1.246005 1.544169 21.418668 ( 0.0000, 0.0000, 0.0000) 11 O 5.147678 1.543691 21.424938 ( 0.0000, 0.0000, 0.0000) 12 O 0.010630 -0.035468 25.735521 ( 0.0000, 0.0000, 0.0000) 13 O 4.447187 1.535453 24.621061 ( 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 3.199407 3.106230 20.165711 ( 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 0.020568 3.038465 23.381710 ( 0.0000, 0.0000, 0.0000) 23 O 3.193439 3.099727 22.761869 ( 0.0000, 0.0000, 0.0000) 24 O 1.246391 4.643630 21.419972 ( 0.0000, 0.0000, 0.0000) 25 O 5.150814 4.644477 21.424188 ( 0.0000, 0.0000, 0.0000) 26 O -0.183593 3.161781 25.886372 ( 0.0000, 0.0000, 0.0000) 27 O 4.416411 4.745118 24.631425 ( 0.0000, 0.0000, 0.0000) 28 O 2.009990 4.728996 24.730203 ( 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 3.198405 6.211233 20.168873 ( 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 0.032225 6.222572 23.341838 ( 0.0000, 0.0000, 0.0000) 38 O 3.193292 6.211591 22.551330 ( 0.0000, 0.0000, 0.0000) 39 O 1.234392 7.775605 21.403642 ( 0.0000, 0.0000, 0.0000) 40 O 5.159271 7.773859 21.411105 ( 0.0000, 0.0000, 0.0000) 41 O -0.005915 6.269032 25.879021 ( 0.0000, 0.0000, 0.0000) 42 O 4.427516 7.742537 24.668341 ( 0.0000, 0.0000, 0.0000) 43 O 2.000973 7.736419 24.706687 ( 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 -0.001362 0.000224 21.410883 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197231 1.552391 21.476122 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.224195 -0.011919 24.886873 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028982 1.506945 24.617299 ( 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 0.001034 3.104563 21.447114 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199225 4.624197 21.445843 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224250 3.229019 24.873163 ( 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 -0.000040 6.202901 21.429800 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192938 7.792816 21.448184 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021697 7.674319 24.728102 ( 0.0000, 0.0000, 0.0000) 69 O 3.335299 3.037231 26.553612 ( 0.0000, 0.0000, 0.0000) 70 O 3.234213 0.027963 26.582048 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209080 6.233156 24.515251 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021364 4.697766 24.626130 ( 0.0000, 0.0000, 1.1000) 73 O 1.980769 1.579941 24.702488 ( 0.0000, 0.0000, 0.0000) 74 O 0.447974 3.144817 27.176642 ( 0.0000, 0.0000, 0.0000) 75 H -0.278841 3.504697 27.730244 ( 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 22:22:20 -3.51 +inf -531.646824 2 1 +0.0012 iter: 2 22:23:18 -3.71 -2.87 -532.085947 3 1 +0.0017 iter: 3 22:24:17 -3.92 -2.23 -531.614283 3 1 +0.0018 iter: 4 22:25:15 -4.72 -3.47 -531.613481 2 1 +0.0027 iter: 5 22:26:14 -4.88 -3.54 -531.613300 2 1 -0.0001 iter: 6 22:27:12 -5.22 -3.61 -531.612614 2 1 -0.0000 iter: 7 22:28:10 -5.24 -3.41 -531.612479 2 1 -0.0001 iter: 8 22:29:09 -5.64 -3.76 -531.612040 2 1 -0.0001 iter: 9 22:30:07 -5.82 -3.91 -531.611782 2 1 +0.0000 iter: 10 22:31:05 -5.96 -4.02 -531.611798 2 1 +0.0002 iter: 11 22:32:04 -6.24 -4.04 -531.611326 2 1 +0.0000 Converged after 11 iterations. Dipole moment: (-58.269492, -40.540962, -0.037177) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000141) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000009) 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, -0.000019) 9 O ( 0.000000, 0.000000, -0.000018) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, -0.000029) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, -0.000003) 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, -0.000014) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000032) 23 O ( 0.000000, 0.000000, -0.000016) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, -0.000004) 27 O ( 0.000000, 0.000000, -0.000003) 28 O ( 0.000000, 0.000000, -0.000003) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, 0.000002) 32 O ( 0.000000, 0.000000, 0.000002) 33 O ( 0.000000, 0.000000, -0.000007) 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, -0.000015) 38 O ( 0.000000, 0.000000, 0.000036) 39 O ( 0.000000, 0.000000, -0.000004) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000135) 42 O ( 0.000000, 0.000000, 0.000013) 43 O ( 0.000000, 0.000000, 0.000009) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000003) 46 O ( 0.000000, 0.000000, -0.000010) 47 Ru ( 0.000000, 0.000000, 0.000015) 48 Ru ( 0.000000, 0.000000, 0.000030) 49 Ru ( 0.000000, 0.000000, 0.000018) 50 Ru ( 0.000000, 0.000000, -0.000029) 51 Ru ( 0.000000, 0.000000, -0.000113) 52 Ru ( 0.000000, 0.000000, -0.000156) 53 Ru ( 0.000000, 0.000000, 0.000025) 54 Ru ( 0.000000, 0.000000, -0.000212) 55 Ru ( 0.000000, 0.000000, -0.000006) 56 Ru ( 0.000000, 0.000000, -0.000034) 57 Ru ( 0.000000, 0.000000, 0.000014) 58 Ru ( 0.000000, 0.000000, -0.000013) 59 Ru ( 0.000000, 0.000000, 0.000200) 60 Ru ( 0.000000, 0.000000, -0.000292) 61 Ru ( 0.000000, 0.000000, -0.000013) 62 Ru ( 0.000000, 0.000000, 0.000035) 63 Ru ( 0.000000, 0.000000, -0.000063) 64 Ru ( 0.000000, 0.000000, 0.000019) 65 Ru ( 0.000000, 0.000000, 0.000016) 66 Ru ( 0.000000, 0.000000, 0.000100) 67 Ru ( 0.000000, 0.000000, -0.000065) 68 Ru ( 0.000000, 0.000000, 0.000360) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, 0.000020) 71 Ni ( 0.000000, 0.000000, 0.000681) 72 Ni ( 0.000000, 0.000000, -0.000761) 73 O ( 0.000000, 0.000000, 0.000001) 74 O ( 0.000000, 0.000000, 0.000009) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +396.881684 Potential: -557.970452 External: +0.000000 XC: -394.978506 Entropy (-ST): -0.464413 Local: +24.688155 -------------------------- Free energy: -531.843533 Extrapolated: -531.611326 Dipole-layer corrected work functions: 5.703090, 5.815881 eV Spin contamination: 0.002187 electrons Fermi level: -5.75949 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83140 0.26940 -5.83140 0.26940 0 344 -5.78458 0.20763 -5.78460 0.20767 0 345 -5.73399 0.12507 -5.73400 0.12509 0 346 -5.70872 0.08864 -5.70869 0.08861 1 343 -5.83296 0.27100 -5.83297 0.27100 1 344 -5.81325 0.24853 -5.81330 0.24859 1 345 -5.75899 0.16584 -5.75900 0.16585 1 346 -5.74433 0.14160 -5.74432 0.14159 Gap: 0.026 eV Transition (v -> c): (s=0, k=0, n=344, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00276 0.00260 -0.30327 1 O -0.00070 0.02349 0.55540 2 O -0.45549 -0.00007 -0.69579 3 O 0.45433 -0.00249 -0.69380 4 O 0.00152 0.01599 0.01263 5 O 0.00824 0.01936 0.19176 6 O 0.02888 -0.01454 -0.03997 7 O -0.03053 -0.00901 -0.04789 8 O -0.00033 -0.01474 -0.01498 9 O -0.00905 0.00201 0.06216 10 O -0.00814 -0.01965 -0.00231 11 O -0.00077 0.01289 0.00088 12 O -0.00476 0.03547 -0.00182 13 O -0.04047 -0.00648 0.01356 14 O -0.00608 -0.01059 -0.35151 15 O -0.00163 -0.03040 0.53667 16 O -0.44216 -0.00675 -0.69847 17 O 0.44289 -0.00401 -0.69863 18 O -0.00019 0.00181 0.00427 19 O -0.01233 -0.20221 0.47009 20 O -0.01081 0.00168 -0.04793 21 O 0.01415 -0.00650 -0.04799 22 O 0.00290 0.03325 -0.00618 23 O -0.00248 -0.00821 0.04442 24 O 0.03157 -0.01041 0.00963 25 O -0.00262 -0.00970 0.00962 26 O -0.11997 0.02160 -0.26745 27 O 0.05152 0.00533 0.00697 28 O -0.03219 -0.01070 0.00528 29 O -0.00168 -0.01100 -0.36011 30 O -0.00346 -0.00372 0.61556 31 O -0.44876 0.00608 -0.68178 32 O 0.44927 0.00451 -0.68140 33 O 0.00090 0.00252 -0.03518 34 O -0.01925 0.08110 0.50028 35 O -0.02292 0.00067 -0.01795 36 O 0.02088 -0.00101 -0.02459 37 O 0.00802 0.07595 0.00534 38 O 0.00323 -0.00245 -0.05744 39 O -0.00444 -0.00271 0.00561 40 O 0.00646 -0.03743 -0.00011 41 O -0.00052 0.00017 0.04310 42 O -0.03069 0.00843 0.01375 43 O -0.00928 -0.03727 0.00773 44 O -0.00041 0.02910 1.39526 45 O -0.00348 -0.01635 1.41017 46 O 0.00104 -0.00464 1.32807 47 Ru -0.00069 -0.00208 1.67009 48 Ru 0.00063 -0.01279 -2.41870 49 Ru -0.00098 0.01548 0.23814 50 Ru 0.00801 0.11329 -0.33276 51 Ru -0.00913 -0.01292 -0.02209 52 Ru -0.00367 -0.02290 -0.00084 53 Ru -0.02245 0.01176 0.00071 54 Ru -0.01202 0.03783 0.03795 55 Ru 0.00042 0.00061 1.70343 56 Ru 0.00175 0.11962 -2.38533 57 Ru -0.00224 0.00707 0.20586 58 Ru 0.02116 -0.00210 -0.38218 59 Ru 0.00931 0.02764 -0.02951 60 Ru -0.00300 0.01409 -0.01702 61 Ru -0.01763 -0.00391 0.03541 62 Ru 0.00031 0.00492 1.69188 63 Ru 0.00060 -0.10472 -2.38475 64 Ru 0.00629 -0.04026 0.26274 65 Ru 0.00942 -0.07280 -0.36945 66 Ru 0.00774 -0.01935 -0.01748 67 Ru -0.00001 0.00390 -0.01644 68 Ru 0.00925 0.04041 -0.03077 69 O -0.01361 0.02013 -0.02117 70 O 0.00815 -0.00161 0.00138 71 Ni -0.00638 -0.02036 0.00277 72 Ni 0.00029 -0.01375 0.01167 73 O -0.04029 0.00408 0.01315 74 O 0.15141 -0.01551 0.21857 75 H -0.00424 0.02432 0.00058 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195089 -0.002604 20.172090 ( 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 0.024340 -0.052210 23.371957 ( 0.0000, 0.0000, 0.0000) 9 O 3.188458 -0.023739 22.737147 ( 0.0000, 0.0000, 0.0000) 10 O 1.245853 1.543548 21.418430 ( 0.0000, 0.0000, 0.0000) 11 O 5.147488 1.544441 21.424790 ( 0.0000, 0.0000, 0.0000) 12 O 0.010234 -0.034168 25.735387 ( 0.0000, 0.0000, 0.0000) 13 O 4.445558 1.534863 24.621827 ( 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 3.199405 3.106499 20.165911 ( 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 0.020612 3.040066 23.382127 ( 0.0000, 0.0000, 0.0000) 23 O 3.193260 3.099012 22.762917 ( 0.0000, 0.0000, 0.0000) 24 O 1.247818 4.642957 21.420326 ( 0.0000, 0.0000, 0.0000) 25 O 5.150470 4.643889 21.424602 ( 0.0000, 0.0000, 0.0000) 26 O -0.187301 3.161338 25.880006 ( 0.0000, 0.0000, 0.0000) 27 O 4.418104 4.745233 24.631036 ( 0.0000, 0.0000, 0.0000) 28 O 2.008999 4.728298 24.729605 ( 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 3.198507 6.211215 20.167331 ( 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 0.032541 6.225259 23.342918 ( 0.0000, 0.0000, 0.0000) 38 O 3.193294 6.211534 22.549664 ( 0.0000, 0.0000, 0.0000) 39 O 1.233918 7.775721 21.403765 ( 0.0000, 0.0000, 0.0000) 40 O 5.160092 7.772280 21.411044 ( 0.0000, 0.0000, 0.0000) 41 O -0.006136 6.268641 25.881354 ( 0.0000, 0.0000, 0.0000) 42 O 4.426358 7.742827 24.668922 ( 0.0000, 0.0000, 0.0000) 43 O 2.000268 7.734223 24.707551 ( 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 -0.001669 -0.000079 21.410001 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197052 1.551896 21.476219 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223551 -0.012754 24.886363 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028619 1.508155 24.618059 ( 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 0.001258 3.104881 21.446742 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199101 4.623983 21.445061 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223829 3.228392 24.872991 ( 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 0.000207 6.202421 21.429139 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192909 7.793233 21.447603 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021896 7.674214 24.728500 ( 0.0000, 0.0000, 0.0000) 69 O 3.334707 3.037665 26.553469 ( 0.0000, 0.0000, 0.0000) 70 O 3.234817 0.028388 26.582054 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208821 6.232689 24.515754 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021241 4.696942 24.626555 ( 0.0000, 0.0000, 1.1000) 73 O 1.979602 1.579709 24.703410 ( 0.0000, 0.0000, 0.0000) 74 O 0.451428 3.143788 27.181843 ( 0.0000, 0.0000, 0.0000) 75 H -0.279253 3.504443 27.730820 ( 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 22:34:35 -2.46 +inf -542.492160 3 1 -0.0002 iter: 2 22:35:33 -1.41 -1.63 -628.544523 34 1 +0.0000 iter: 3 22:36:32 -1.76 -1.23 -532.102042 36 1 +0.0002 iter: 4 22:37:30 -2.34 -2.26 -531.702441 3 1 +0.0002 iter: 5 22:38:29 -3.00 -2.66 -531.655738 3 1 +0.0003 iter: 6 22:39:27 -3.64 -2.86 -531.623726 2 1 +0.0005 iter: 7 22:40:26 -4.05 -3.06 -531.618848 3 1 +0.0005 iter: 8 22:41:24 -4.47 -3.25 -531.613954 2 1 +0.0008 iter: 9 22:42:22 -4.56 -3.25 -531.610713 2 1 +0.0002 iter: 10 22:43:21 -4.91 -3.47 -531.609853 2 1 +0.0001 iter: 11 22:44:19 -5.14 -3.54 -531.610969 2 1 +0.0001 iter: 12 22:45:18 -5.75 -3.48 -531.609190 2 1 +0.0001 iter: 13 22:46:16 -5.70 -3.63 -531.609945 2 1 +0.0000 iter: 14 22:47:15 -5.77 -3.61 -531.609563 2 1 -0.0000 iter: 15 22:48:13 -5.90 -3.69 -531.609618 2 1 +0.0002 iter: 16 22:49:12 -5.79 -3.72 -531.608776 2 1 +0.0002 iter: 17 22:50:10 -6.11 -3.64 -531.608869 2 1 +0.0001 iter: 18 22:51:09 -6.24 -3.91 -531.608553 2 1 +0.0003 iter: 19 22:52:07 -5.99 -3.95 -531.608362 2 1 +0.0002 iter: 20 22:53:05 -6.12 -4.05 -531.608079 2 1 +0.0002 Converged after 20 iterations. Dipole moment: (-58.092605, -40.594486, -0.044146) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000105) 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, -0.000008) 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, -0.000012) 9 O ( 0.000000, 0.000000, -0.000016) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, -0.000022) 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, 0.000001) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, -0.000010) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000023) 23 O ( 0.000000, 0.000000, -0.000011) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, -0.000005) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000003) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, -0.000003) 31 O ( 0.000000, 0.000000, 0.000002) 32 O ( 0.000000, 0.000000, 0.000002) 33 O ( 0.000000, 0.000000, -0.000004) 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, -0.000009) 38 O ( 0.000000, 0.000000, 0.000033) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000095) 42 O ( 0.000000, 0.000000, 0.000017) 43 O ( 0.000000, 0.000000, 0.000014) 44 O ( 0.000000, 0.000000, -0.000006) 45 O ( 0.000000, 0.000000, -0.000009) 46 O ( 0.000000, 0.000000, -0.000005) 47 Ru ( 0.000000, 0.000000, 0.000016) 48 Ru ( 0.000000, 0.000000, -0.000019) 49 Ru ( 0.000000, 0.000000, 0.000017) 50 Ru ( 0.000000, 0.000000, -0.000012) 51 Ru ( 0.000000, 0.000000, -0.000076) 52 Ru ( 0.000000, 0.000000, -0.000128) 53 Ru ( 0.000000, 0.000000, 0.000030) 54 Ru ( 0.000000, 0.000000, -0.000138) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000031) 57 Ru ( 0.000000, 0.000000, 0.000012) 58 Ru ( 0.000000, 0.000000, -0.000018) 59 Ru ( 0.000000, 0.000000, 0.000130) 60 Ru ( 0.000000, 0.000000, -0.000187) 61 Ru ( 0.000000, 0.000000, -0.000005) 62 Ru ( 0.000000, 0.000000, 0.000038) 63 Ru ( 0.000000, 0.000000, -0.000038) 64 Ru ( 0.000000, 0.000000, 0.000019) 65 Ru ( 0.000000, 0.000000, 0.000010) 66 Ru ( 0.000000, 0.000000, 0.000091) 67 Ru ( 0.000000, 0.000000, -0.000085) 68 Ru ( 0.000000, 0.000000, 0.000248) 69 O ( 0.000000, 0.000000, -0.000008) 70 O ( 0.000000, 0.000000, 0.000017) 71 Ni ( 0.000000, 0.000000, 0.000709) 72 Ni ( 0.000000, 0.000000, -0.000569) 73 O ( 0.000000, 0.000000, 0.000001) 74 O ( 0.000000, 0.000000, 0.000007) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +396.486475 Potential: -557.780783 External: +0.000000 XC: -394.778717 Entropy (-ST): -0.463510 Local: +24.696701 -------------------------- Free energy: -531.839834 Extrapolated: -531.608079 Dipole-layer corrected work functions: 5.700124, 5.834058 eV Spin contamination: 0.001655 electrons Fermi level: -5.76709 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83945 0.26985 -5.83945 0.26986 0 344 -5.79249 0.20812 -5.79251 0.20814 0 345 -5.74104 0.12420 -5.74104 0.12420 0 346 -5.71603 0.08826 -5.71600 0.08823 1 343 -5.84101 0.27145 -5.84102 0.27146 1 344 -5.82034 0.24789 -5.82034 0.24788 1 345 -5.76704 0.16659 -5.76705 0.16660 1 346 -5.75214 0.14193 -5.75213 0.14192 Gap: 0.025 eV Transition (v -> c): (s=0, k=0, n=344, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00259 0.00208 -0.30043 1 O -0.00085 0.02330 0.55084 2 O -0.46111 -0.00008 -0.68670 3 O 0.45999 -0.00241 -0.68473 4 O 0.00238 -0.00113 -0.00561 5 O 0.00640 0.01810 0.19605 6 O 0.02332 -0.01401 -0.04001 7 O -0.02472 -0.00868 -0.04747 8 O -0.00180 0.00243 0.02562 9 O 0.00028 -0.00146 0.00042 10 O -0.00627 0.00779 0.00810 11 O 0.00842 -0.00782 0.00732 12 O -0.00933 -0.02533 -0.04059 13 O 0.02908 -0.00462 -0.01271 14 O -0.00572 -0.00967 -0.34826 15 O -0.00167 -0.02984 0.53173 16 O -0.44791 -0.00712 -0.68934 17 O 0.44867 -0.00435 -0.68949 18 O -0.00027 -0.00939 -0.01240 19 O -0.01210 -0.20192 0.48192 20 O -0.01487 0.00071 -0.05001 21 O 0.01823 -0.00755 -0.05018 22 O 0.00288 -0.01342 -0.03841 23 O -0.00090 -0.00308 0.00709 24 O -0.03577 0.00914 0.00328 25 O 0.02013 0.01358 0.00470 26 O 0.15452 -0.01349 0.35937 27 O -0.03292 -0.00870 0.00739 28 O 0.03226 -0.01240 0.00479 29 O -0.00175 -0.01254 -0.35694 30 O -0.00372 -0.00382 0.61299 31 O -0.45469 0.00624 -0.67256 32 O 0.45513 0.00470 -0.67221 33 O -0.00225 0.00738 0.02861 34 O -0.01728 0.07454 0.50592 35 O -0.02812 0.00235 -0.01898 36 O 0.02604 0.00080 -0.02503 37 O 0.00203 -0.01397 -0.00702 38 O 0.00190 -0.00138 -0.02001 39 O 0.04611 -0.00102 -0.00820 40 O -0.04734 0.00600 -0.01532 41 O -0.01062 0.02782 -0.03025 42 O 0.04389 -0.00266 0.01162 43 O -0.02125 0.03799 0.02539 44 O -0.00041 0.02928 1.39804 45 O -0.00335 -0.01711 1.41285 46 O 0.00114 -0.00437 1.33062 47 Ru -0.00064 -0.00254 1.68064 48 Ru 0.00066 -0.01215 -2.40612 49 Ru -0.00063 0.01744 0.24000 50 Ru 0.00795 0.11391 -0.33276 51 Ru -0.01095 0.00624 0.01396 52 Ru -0.00156 -0.00092 0.01414 53 Ru -0.03363 0.00385 0.03381 54 Ru -0.02010 -0.01801 -0.02071 55 Ru 0.00031 0.00100 1.71501 56 Ru 0.00165 0.12022 -2.37251 57 Ru -0.00227 0.00547 0.20501 58 Ru 0.02096 -0.00131 -0.38595 59 Ru 0.00889 0.00921 0.00834 60 Ru 0.01372 0.01319 0.01717 61 Ru -0.01119 0.02183 0.05959 62 Ru 0.00032 0.00514 1.70405 63 Ru 0.00063 -0.10600 -2.37230 64 Ru 0.00649 -0.03988 0.24073 65 Ru 0.00911 -0.07330 -0.37500 66 Ru 0.01214 -0.03575 0.03656 67 Ru 0.00382 -0.00609 0.00887 68 Ru -0.01337 0.02786 0.02291 69 O -0.00716 0.02044 -0.06799 70 O -0.00582 -0.00864 -0.03234 71 Ni -0.00106 -0.03910 -0.00548 72 Ni 0.00288 0.03957 -0.00585 73 O 0.00742 -0.00991 0.00296 74 O -0.16955 0.00825 -0.30042 75 H 0.01304 0.00341 -0.03091 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195103 -0.002794 20.171936 ( 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 0.024370 -0.051816 23.372347 ( 0.0000, 0.0000, 0.0000) 9 O 3.188597 -0.023841 22.736823 ( 0.0000, 0.0000, 0.0000) 10 O 1.245806 1.543713 21.418577 ( 0.0000, 0.0000, 0.0000) 11 O 5.147652 1.544179 21.424882 ( 0.0000, 0.0000, 0.0000) 12 O 0.010130 -0.034926 25.734965 ( 0.0000, 0.0000, 0.0000) 13 O 4.446243 1.535059 24.621416 ( 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 3.199399 3.106268 20.165815 ( 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 0.020637 3.039579 23.381536 ( 0.0000, 0.0000, 0.0000) 23 O 3.193252 3.099152 22.762766 ( 0.0000, 0.0000, 0.0000) 24 O 1.247129 4.643263 21.420287 ( 0.0000, 0.0000, 0.0000) 25 O 5.150772 4.644200 21.424581 ( 0.0000, 0.0000, 0.0000) 26 O -0.185120 3.161551 25.883709 ( 0.0000, 0.0000, 0.0000) 27 O 4.417135 4.744800 24.631362 ( 0.0000, 0.0000, 0.0000) 28 O 2.009746 4.728118 24.729911 ( 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 3.198457 6.211400 20.168035 ( 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 0.032467 6.224710 23.342339 ( 0.0000, 0.0000, 0.0000) 38 O 3.193256 6.211457 22.549614 ( 0.0000, 0.0000, 0.0000) 39 O 1.234704 7.775707 21.403524 ( 0.0000, 0.0000, 0.0000) 40 O 5.159229 7.772671 21.410789 ( 0.0000, 0.0000, 0.0000) 41 O -0.006184 6.269106 25.880566 ( 0.0000, 0.0000, 0.0000) 42 O 4.427092 7.743073 24.669091 ( 0.0000, 0.0000, 0.0000) 43 O 2.000271 7.735280 24.707956 ( 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 -0.001697 -0.000617 21.410032 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197034 1.551841 21.476588 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223302 -0.011857 24.887122 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028129 1.508422 24.618354 ( 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 0.001378 3.105021 21.446425 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199276 4.624103 21.445218 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223561 3.228736 24.873802 ( 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 0.000283 6.202577 21.429314 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192911 7.793181 21.447882 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021818 7.674353 24.728391 ( 0.0000, 0.0000, 0.0000) 69 O 3.334724 3.037705 26.552831 ( 0.0000, 0.0000, 0.0000) 70 O 3.234602 0.028491 26.582021 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208750 6.232111 24.515360 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021223 4.697675 24.626248 ( 0.0000, 0.0000, 1.1000) 73 O 1.979799 1.579708 24.703277 ( 0.0000, 0.0000, 0.0000) 74 O 0.450259 3.143507 27.179033 ( 0.0000, 0.0000, 0.0000) 75 H -0.278537 3.503823 27.730302 ( 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 22:55:37 -2.67 +inf -539.315179 3 1 +0.0002 iter: 2 22:56:36 -1.59 -1.71 -602.917121 35 1 +0.0000 iter: 3 22:57:34 -1.93 -1.28 -531.727351 37 1 +0.0004 iter: 4 22:58:33 -2.67 -2.59 -531.656719 3 1 +0.0004 iter: 5 22:59:31 -3.28 -2.87 -531.631295 3 1 +0.0006 iter: 6 23:00:30 -3.83 -3.11 -531.622477 2 1 +0.0007 iter: 7 23:01:28 -4.12 -3.06 -531.621053 3 1 +0.0007 iter: 8 23:02:27 -4.73 -3.26 -531.613985 3 1 +0.0009 iter: 9 23:03:25 -4.94 -3.40 -531.612820 2 1 +0.0005 iter: 10 23:04:24 -5.30 -3.56 -531.612083 2 1 +0.0004 iter: 11 23:05:22 -5.34 -3.61 -531.613177 2 1 +0.0005 iter: 12 23:06:21 -5.73 -3.56 -531.611535 2 1 +0.0004 iter: 13 23:07:19 -5.75 -3.77 -531.611845 2 1 +0.0003 iter: 14 23:08:18 -5.93 -3.77 -531.611619 2 1 +0.0005 iter: 15 23:09:16 -6.41 -3.85 -531.611870 2 1 +0.0004 iter: 16 23:10:15 -6.42 -3.82 -531.611122 2 1 +0.0007 iter: 17 23:11:13 -6.38 -3.88 -531.611361 2 1 +0.0005 iter: 18 23:12:12 -6.19 -4.03 -531.611162 2 1 +0.0008 Converged after 18 iterations. Dipole moment: (-58.152008, -40.569415, -0.041378) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000588) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000011) 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, -0.000010) 9 O ( 0.000000, 0.000000, -0.000018) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, -0.000018) 13 O ( 0.000000, 0.000000, 0.000005) 14 O ( 0.000000, 0.000000, -0.000000) 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, -0.000012) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000020) 23 O ( 0.000000, 0.000000, -0.000011) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, -0.000003) 27 O ( 0.000000, 0.000000, 0.000010) 28 O ( 0.000000, 0.000000, 0.000012) 29 O ( 0.000000, 0.000000, 0.000003) 30 O ( 0.000000, 0.000000, -0.000004) 31 O ( 0.000000, 0.000000, 0.000002) 32 O ( 0.000000, 0.000000, 0.000003) 33 O ( 0.000000, 0.000000, -0.000005) 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, -0.000004) 38 O ( 0.000000, 0.000000, 0.000043) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000097) 42 O ( 0.000000, 0.000000, 0.000027) 43 O ( 0.000000, 0.000000, 0.000025) 44 O ( 0.000000, 0.000000, -0.000010) 45 O ( 0.000000, 0.000000, -0.000019) 46 O ( 0.000000, 0.000000, 0.000011) 47 Ru ( 0.000000, 0.000000, 0.000019) 48 Ru ( 0.000000, 0.000000, -0.000117) 49 Ru ( 0.000000, 0.000000, 0.000016) 50 Ru ( 0.000000, 0.000000, -0.000003) 51 Ru ( 0.000000, 0.000000, -0.000068) 52 Ru ( 0.000000, 0.000000, -0.000144) 53 Ru ( 0.000000, 0.000000, 0.000034) 54 Ru ( 0.000000, 0.000000, -0.000084) 55 Ru ( 0.000000, 0.000000, 0.000008) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, 0.000008) 58 Ru ( 0.000000, 0.000000, -0.000015) 59 Ru ( 0.000000, 0.000000, 0.000098) 60 Ru ( 0.000000, 0.000000, -0.000175) 61 Ru ( 0.000000, 0.000000, 0.000007) 62 Ru ( 0.000000, 0.000000, 0.000043) 63 Ru ( 0.000000, 0.000000, 0.000038) 64 Ru ( 0.000000, 0.000000, 0.000016) 65 Ru ( 0.000000, 0.000000, 0.000010) 66 Ru ( 0.000000, 0.000000, 0.000077) 67 Ru ( 0.000000, 0.000000, -0.000115) 68 Ru ( 0.000000, 0.000000, 0.000248) 69 O ( 0.000000, 0.000000, -0.000013) 70 O ( 0.000000, 0.000000, 0.000014) 71 Ni ( 0.000000, 0.000000, 0.000929) 72 Ni ( 0.000000, 0.000000, -0.000419) 73 O ( 0.000000, 0.000000, 0.000004) 74 O ( 0.000000, 0.000000, 0.000007) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.356270 Potential: -558.535782 External: +0.000000 XC: -394.930735 Entropy (-ST): -0.462387 Local: +24.730278 -------------------------- Free energy: -531.842356 Extrapolated: -531.611162 Dipole-layer corrected work functions: 5.698419, 5.823958 eV Spin contamination: 0.001521 electrons Fermi level: -5.76119 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83474 0.27107 -5.83471 0.27104 0 344 -5.78545 0.20633 -5.78544 0.20631 0 345 -5.73442 0.12309 -5.73439 0.12305 0 346 -5.70971 0.08772 -5.70968 0.08768 1 343 -5.83684 0.27317 -5.83683 0.27316 1 344 -5.81340 0.24655 -5.81333 0.24646 1 345 -5.76226 0.16845 -5.76225 0.16844 1 346 -5.74691 0.14302 -5.74690 0.14301 No gap Forces in eV/Ang: 0 O -0.00250 0.00323 -0.29853 1 O -0.00087 0.02336 0.55217 2 O -0.45925 0.00001 -0.68545 3 O 0.45811 -0.00233 -0.68346 4 O 0.00030 -0.00425 -0.00972 5 O 0.00775 0.01634 0.19732 6 O 0.02705 -0.01407 -0.03867 7 O -0.02848 -0.00881 -0.04619 8 O 0.00012 0.00707 0.01269 9 O 0.00025 -0.00090 -0.00880 10 O -0.00243 0.00612 0.00484 11 O 0.00603 -0.01178 0.00371 12 O -0.00551 -0.02552 -0.02019 13 O 0.02780 0.00734 -0.00654 14 O -0.00557 -0.00986 -0.34650 15 O -0.00162 -0.02996 0.53340 16 O -0.44597 -0.00696 -0.68822 17 O 0.44673 -0.00424 -0.68829 18 O -0.00050 -0.00751 -0.01209 19 O -0.01277 -0.20328 0.48320 20 O -0.01122 0.00117 -0.04615 21 O 0.01459 -0.00707 -0.04646 22 O 0.00271 -0.01068 -0.01490 23 O -0.00018 -0.00194 -0.00524 24 O -0.03204 0.01009 0.00017 25 O 0.01341 0.01301 0.00091 26 O 0.12658 -0.00397 0.28679 27 O -0.02334 -0.01134 0.00478 28 O 0.01819 -0.00057 -0.00068 29 O -0.00175 -0.01371 -0.35575 30 O -0.00361 -0.00365 0.61450 31 O -0.45263 0.00601 -0.67163 32 O 0.45306 0.00445 -0.67122 33 O -0.00166 0.00430 0.02941 34 O -0.01856 0.07914 0.50436 35 O -0.02423 0.00142 -0.01721 36 O 0.02221 -0.00001 -0.02336 37 O 0.00202 -0.02614 -0.00785 38 O 0.00125 -0.00045 -0.00406 39 O 0.02885 -0.00069 -0.00262 40 O -0.03198 0.01196 -0.00668 41 O -0.00349 0.02889 -0.03650 42 O 0.03497 -0.01634 0.00175 43 O -0.00586 0.03305 0.00875 44 O -0.00047 0.02843 1.41414 45 O -0.00337 -0.01648 1.42924 46 O 0.00100 -0.00419 1.34689 47 Ru -0.00064 -0.00229 1.67392 48 Ru 0.00071 -0.01123 -2.39009 49 Ru -0.00079 0.01850 0.24742 50 Ru 0.00774 0.11291 -0.32574 51 Ru -0.00421 0.02301 0.00526 52 Ru -0.00026 -0.00000 0.00199 53 Ru -0.01433 -0.01951 0.01317 54 Ru -0.01061 -0.00293 -0.02439 55 Ru 0.00036 0.00079 1.70814 56 Ru 0.00166 0.11879 -2.35702 57 Ru -0.00224 0.00486 0.21349 58 Ru 0.02026 -0.00035 -0.37950 59 Ru 0.00310 0.00616 0.00615 60 Ru 0.00446 0.00708 0.00811 61 Ru 0.00649 0.00548 0.02795 62 Ru 0.00030 0.00510 1.69673 63 Ru 0.00073 -0.10537 -2.35732 64 Ru 0.00641 -0.04046 0.25764 65 Ru 0.00913 -0.07307 -0.36753 66 Ru 0.00572 -0.02904 0.01571 67 Ru 0.00200 -0.00434 0.00455 68 Ru -0.00687 0.00694 0.03310 69 O -0.00476 0.00448 -0.03071 70 O -0.00389 -0.00615 -0.00833 71 Ni 0.00119 -0.00857 -0.00310 72 Ni -0.00208 0.01678 -0.00304 73 O 0.02090 -0.00718 -0.00202 74 O -0.15653 0.01649 -0.24174 75 H 0.00373 0.01047 -0.01855 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.194872 -0.004283 20.170528 ( 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 0.024213 -0.049372 23.373247 ( 0.0000, 0.0000, 0.0000) 9 O 3.189314 -0.023931 22.734654 ( 0.0000, 0.0000, 0.0000) 10 O 1.245892 1.544892 21.419224 ( 0.0000, 0.0000, 0.0000) 11 O 5.148256 1.542528 21.425314 ( 0.0000, 0.0000, 0.0000) 12 O 0.010371 -0.038517 25.734630 ( 0.0000, 0.0000, 0.0000) 13 O 4.449620 1.536951 24.619687 ( 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 3.199351 3.105355 20.165198 ( 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 0.020696 3.036435 23.380085 ( 0.0000, 0.0000, 0.0000) 23 O 3.193481 3.100198 22.761159 ( 0.0000, 0.0000, 0.0000) 24 O 1.243618 4.644893 21.419822 ( 0.0000, 0.0000, 0.0000) 25 O 5.151850 4.645747 21.424056 ( 0.0000, 0.0000, 0.0000) 26 O -0.174900 3.163474 25.899502 ( 0.0000, 0.0000, 0.0000) 27 O 4.413385 4.743417 24.632850 ( 0.0000, 0.0000, 0.0000) 28 O 2.012257 4.728939 24.731352 ( 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 3.198201 6.211781 20.171707 ( 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 0.032023 6.219604 23.339657 ( 0.0000, 0.0000, 0.0000) 38 O 3.193271 6.211285 22.551690 ( 0.0000, 0.0000, 0.0000) 39 O 1.236887 7.775472 21.403205 ( 0.0000, 0.0000, 0.0000) 40 O 5.156235 7.775665 21.410609 ( 0.0000, 0.0000, 0.0000) 41 O -0.005820 6.271079 25.875481 ( 0.0000, 0.0000, 0.0000) 42 O 4.430226 7.742178 24.668351 ( 0.0000, 0.0000, 0.0000) 43 O 2.001619 7.740476 24.707016 ( 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 -0.001391 -0.000715 21.411004 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197235 1.552223 21.476848 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223801 -0.009799 24.889055 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027630 1.507886 24.617484 ( 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 0.001319 3.105157 21.445971 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199554 4.624664 21.446330 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224019 3.230135 24.876131 ( 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 0.000147 6.203105 21.430117 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192931 7.792643 21.449169 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021654 7.675123 24.727687 ( 0.0000, 0.0000, 0.0000) 69 O 3.335306 3.037211 26.551725 ( 0.0000, 0.0000, 0.0000) 70 O 3.233479 0.027719 26.582453 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208974 6.232268 24.513831 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021211 4.699834 24.625170 ( 0.0000, 0.0000, 1.1000) 73 O 1.982496 1.579977 24.701500 ( 0.0000, 0.0000, 0.0000) 74 O 0.441633 3.145066 27.165547 ( 0.0000, 0.0000, 0.0000) 75 H -0.277135 3.504728 27.728603 ( 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 23:14:44 -2.61 +inf -532.676354 4 1 +0.0006 iter: 2 23:15:42 -2.36 -2.15 -545.905737 4 1 +0.0007 iter: 3 23:16:40 -2.54 -1.51 -531.695700 3 1 +0.0011 iter: 4 23:17:39 -3.49 -2.76 -531.655455 3 1 +0.0013 iter: 5 23:18:38 -4.01 -2.93 -531.623919 3 1 +0.0014 iter: 6 23:19:36 -4.11 -3.19 -531.630551 3 1 +0.0015 iter: 7 23:20:35 -4.42 -3.02 -531.614784 3 1 +0.0021 iter: 8 23:21:33 -4.69 -3.07 -531.610126 2 1 +0.0012 iter: 9 23:22:32 -4.57 -3.33 -531.607863 3 1 +0.0005 iter: 10 23:23:31 -4.54 -3.29 -531.606590 2 1 +0.0010 iter: 11 23:24:29 -4.96 -3.51 -531.606288 2 1 +0.0007 iter: 12 23:25:27 -5.05 -3.38 -531.607579 2 1 +0.0016 iter: 13 23:26:26 -5.13 -3.43 -531.605971 2 1 +0.0013 iter: 14 23:27:24 -5.11 -3.57 -531.606953 2 1 +0.0023 iter: 15 23:28:23 -4.89 -3.42 -531.604373 2 1 +0.0019 iter: 16 23:29:22 -5.26 -3.76 -531.605509 2 1 +0.0031 iter: 17 23:30:20 -5.44 -3.55 -531.604361 2 1 +0.0025 iter: 18 23:31:18 -5.72 -3.76 -531.604611 2 1 +0.0039 iter: 19 23:32:17 -5.91 -3.70 -531.603651 2 1 +0.0026 iter: 20 23:33:15 -6.26 -3.96 -531.603918 2 1 +0.0044 iter: 21 23:34:14 -6.23 -3.93 -531.603611 2 1 +0.0022 iter: 22 23:35:12 -6.19 -4.05 -531.603652 2 1 +0.0043 Converged after 22 iterations. Dipole moment: (-58.604741, -40.408306, -0.024547) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.003106) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000005) 1 O ( 0.000000, 0.000000, 0.000017) 2 O ( 0.000000, 0.000000, 0.000002) 3 O ( 0.000000, 0.000000, 0.000002) 4 O ( 0.000000, 0.000000, -0.000026) 5 O ( 0.000000, 0.000000, -0.000004) 6 O ( 0.000000, 0.000000, 0.000003) 7 O ( 0.000000, 0.000000, 0.000003) 8 O ( 0.000000, 0.000000, -0.000005) 9 O ( 0.000000, 0.000000, -0.000039) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000059) 13 O ( 0.000000, 0.000000, 0.000018) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, 0.000025) 16 O ( 0.000000, 0.000000, 0.000006) 17 O ( 0.000000, 0.000000, 0.000007) 18 O ( 0.000000, 0.000000, -0.000031) 19 O ( 0.000000, 0.000000, -0.000003) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000018) 23 O ( 0.000000, 0.000000, -0.000023) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000005) 26 O ( 0.000000, 0.000000, 0.000005) 27 O ( 0.000000, 0.000000, 0.000047) 28 O ( 0.000000, 0.000000, 0.000055) 29 O ( 0.000000, 0.000000, 0.000014) 30 O ( 0.000000, 0.000000, -0.000013) 31 O ( 0.000000, 0.000000, 0.000006) 32 O ( 0.000000, 0.000000, 0.000006) 33 O ( 0.000000, 0.000000, -0.000011) 34 O ( 0.000000, 0.000000, -0.000002) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, 0.000005) 38 O ( 0.000000, 0.000000, 0.000111) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000116) 42 O ( 0.000000, 0.000000, 0.000074) 43 O ( 0.000000, 0.000000, 0.000072) 44 O ( 0.000000, 0.000000, -0.000019) 45 O ( 0.000000, 0.000000, -0.000096) 46 O ( 0.000000, 0.000000, 0.000182) 47 Ru ( 0.000000, 0.000000, 0.000057) 48 Ru ( 0.000000, 0.000000, -0.000974) 49 Ru ( 0.000000, 0.000000, 0.000018) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000050) 52 Ru ( 0.000000, 0.000000, -0.000319) 53 Ru ( 0.000000, 0.000000, 0.000091) 54 Ru ( 0.000000, 0.000000, -0.000067) 55 Ru ( 0.000000, 0.000000, 0.000076) 56 Ru ( 0.000000, 0.000000, 0.000398) 57 Ru ( 0.000000, 0.000000, 0.000014) 58 Ru ( 0.000000, 0.000000, -0.000013) 59 Ru ( 0.000000, 0.000000, 0.000085) 60 Ru ( 0.000000, 0.000000, -0.000302) 61 Ru ( 0.000000, 0.000000, 0.000086) 62 Ru ( 0.000000, 0.000000, 0.000053) 63 Ru ( 0.000000, 0.000000, 0.000863) 64 Ru ( 0.000000, 0.000000, -0.000016) 65 Ru ( 0.000000, 0.000000, 0.000016) 66 Ru ( 0.000000, 0.000000, 0.000077) 67 Ru ( 0.000000, 0.000000, -0.000277) 68 Ru ( 0.000000, 0.000000, 0.000132) 69 O ( 0.000000, 0.000000, -0.000032) 70 O ( 0.000000, 0.000000, 0.000019) 71 Ni ( 0.000000, 0.000000, 0.002429) 72 Ni ( 0.000000, 0.000000, 0.000087) 73 O ( 0.000000, 0.000000, 0.000013) 74 O ( 0.000000, 0.000000, 0.000007) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +398.694027 Potential: -559.339438 External: +0.000000 XC: -395.462381 Entropy (-ST): -0.463698 Local: +24.735989 -------------------------- Free energy: -531.835501 Extrapolated: -531.603652 Dipole-layer corrected work functions: 5.698312, 5.772785 eV Spin contamination: 0.003043 electrons Fermi level: -5.73555 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.80885 0.27082 -5.80861 0.27057 0 344 -5.75820 0.20379 -5.75816 0.20372 0 345 -5.70892 0.12330 -5.70882 0.12315 0 346 -5.68475 0.08860 -5.68464 0.08846 1 343 -5.81153 0.27350 -5.81131 0.27328 1 344 -5.78768 0.24646 -5.78733 0.24600 1 345 -5.73656 0.16836 -5.73653 0.16830 1 346 -5.72136 0.14318 -5.72129 0.14306 No gap Forces in eV/Ang: 0 O -0.00259 0.00456 -0.30292 1 O -0.00068 0.02366 0.55226 2 O -0.45634 0.00023 -0.68846 3 O 0.45509 -0.00222 -0.68620 4 O -0.00121 0.02185 0.02894 5 O 0.01138 0.01399 0.20764 6 O 0.02840 -0.01461 -0.04063 7 O -0.03035 -0.00908 -0.04866 8 O -0.00010 -0.04617 -0.02605 9 O -0.01005 0.01055 0.05544 10 O 0.00400 -0.02253 -0.01403 11 O -0.01277 0.02327 -0.01037 12 O 0.00679 0.08496 0.03427 13 O -0.05452 -0.00501 0.05096 14 O -0.00562 -0.01246 -0.34928 15 O -0.00144 -0.03108 0.53257 16 O -0.44303 -0.00660 -0.69102 17 O 0.44376 -0.00385 -0.69105 18 O -0.00001 0.02949 0.01173 19 O -0.01486 -0.20308 0.48106 20 O -0.01254 0.00386 -0.04257 21 O 0.01603 -0.00422 -0.04309 22 O 0.00090 0.05103 0.06769 23 O 0.00016 -0.00609 0.04410 24 O 0.08020 -0.02499 0.00453 25 O -0.02769 -0.02652 0.00506 26 O -0.45554 -0.00955 -0.98952 27 O 0.13182 0.02844 -0.00040 28 O -0.10034 0.01369 -0.00696 29 O -0.00177 -0.01092 -0.35916 30 O -0.00324 -0.00335 0.61553 31 O -0.45003 0.00576 -0.67433 32 O 0.45055 0.00413 -0.67381 33 O 0.00288 -0.01120 -0.05668 34 O -0.02199 0.09209 0.51266 35 O -0.02307 -0.00318 -0.01856 36 O 0.02103 -0.00455 -0.02527 37 O 0.00509 0.10484 0.05204 38 O 0.00024 0.00405 -0.03993 39 O -0.05563 0.00089 0.01949 40 O 0.07359 -0.04244 0.02488 41 O 0.01363 -0.03359 0.08653 42 O -0.07191 0.01302 0.00556 43 O -0.01038 -0.08651 -0.01500 44 O -0.00059 0.02766 1.42006 45 O -0.00366 -0.01480 1.43465 46 O 0.00071 -0.00428 1.35109 47 Ru -0.00054 -0.00166 1.68060 48 Ru 0.00068 -0.01190 -2.39185 49 Ru -0.00135 0.01403 0.24093 50 Ru 0.00773 0.11230 -0.32944 51 Ru 0.01380 0.02695 -0.01392 52 Ru 0.00271 -0.01305 -0.03007 53 Ru 0.04171 -0.03299 -0.09339 54 Ru 0.04218 0.03050 0.03810 55 Ru 0.00049 -0.00025 1.71288 56 Ru 0.00185 0.11822 -2.35784 57 Ru -0.00203 0.00675 0.21440 58 Ru 0.01888 0.00163 -0.38253 59 Ru -0.01342 -0.00801 -0.00700 60 Ru -0.02347 -0.01121 -0.02379 61 Ru 0.01021 -0.04299 -0.15978 62 Ru 0.00030 0.00525 1.70202 63 Ru 0.00067 -0.10400 -2.35737 64 Ru 0.00578 -0.04050 0.29168 65 Ru 0.00959 -0.07633 -0.36943 66 Ru -0.01935 0.02334 -0.04646 67 Ru -0.00532 0.00923 -0.02113 68 Ru 0.02526 0.01882 -0.07371 69 O 0.00167 -0.01868 0.15888 70 O 0.02225 0.00754 0.07019 71 Ni -0.00019 0.04757 0.01863 72 Ni -0.00423 -0.08060 0.02576 73 O -0.04634 0.00949 0.02643 74 O 0.43715 -0.02580 0.86369 75 H -0.02058 0.03426 0.04309 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195030 -0.003152 20.171564 ( 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 0.024322 -0.051124 23.372513 ( 0.0000, 0.0000, 0.0000) 9 O 3.188761 -0.023800 22.736252 ( 0.0000, 0.0000, 0.0000) 10 O 1.245824 1.544097 21.418739 ( 0.0000, 0.0000, 0.0000) 11 O 5.147790 1.543829 21.425000 ( 0.0000, 0.0000, 0.0000) 12 O 0.010207 -0.035802 25.734966 ( 0.0000, 0.0000, 0.0000) 13 O 4.447060 1.535561 24.621061 ( 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 3.199379 3.106079 20.165655 ( 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 0.020681 3.038820 23.381185 ( 0.0000, 0.0000, 0.0000) 23 O 3.193323 3.099361 22.762363 ( 0.0000, 0.0000, 0.0000) 24 O 1.246268 4.643636 21.420177 ( 0.0000, 0.0000, 0.0000) 25 O 5.151008 4.644552 21.424451 ( 0.0000, 0.0000, 0.0000) 26 O -0.182771 3.162006 25.887047 ( 0.0000, 0.0000, 0.0000) 27 O 4.416331 4.744525 24.631798 ( 0.0000, 0.0000, 0.0000) 28 O 2.010284 4.728309 24.730314 ( 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 3.198382 6.211443 20.168940 ( 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 0.032383 6.223371 23.341686 ( 0.0000, 0.0000, 0.0000) 38 O 3.193283 6.211467 22.550254 ( 0.0000, 0.0000, 0.0000) 39 O 1.235135 7.775637 21.403509 ( 0.0000, 0.0000, 0.0000) 40 O 5.158567 7.773446 21.410808 ( 0.0000, 0.0000, 0.0000) 41 O -0.006088 6.269668 25.879343 ( 0.0000, 0.0000, 0.0000) 42 O 4.427872 7.742885 24.668865 ( 0.0000, 0.0000, 0.0000) 43 O 2.000604 7.736670 24.707579 ( 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 -0.001613 -0.000366 21.410441 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197102 1.551979 21.476544 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223533 -0.011556 24.887295 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028189 1.508085 24.617926 ( 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 0.001325 3.105003 21.446492 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199319 4.624239 21.445579 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223780 3.229068 24.874182 ( 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 0.000228 6.202568 21.429629 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192914 7.793041 21.448283 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021804 7.674593 24.727991 ( 0.0000, 0.0000, 0.0000) 69 O 3.334837 3.037636 26.552669 ( 0.0000, 0.0000, 0.0000) 70 O 3.234368 0.028122 26.582119 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208857 6.232277 24.515051 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021229 4.698122 24.626024 ( 0.0000, 0.0000, 1.1000) 73 O 1.980576 1.579762 24.702812 ( 0.0000, 0.0000, 0.0000) 74 O 0.447717 3.144156 27.176168 ( 0.0000, 0.0000, 0.0000) 75 H -0.278334 3.504637 27.729836 ( 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 23:37:44 -2.81 +inf -532.119037 3 1 +0.0072 iter: 2 23:38:43 -2.52 -2.23 -539.314466 3 1 +0.0041 iter: 3 23:39:41 -2.73 -1.71 -531.681862 3 1 +0.0070 iter: 4 23:40:39 -3.37 -2.78 -531.633413 3 1 +0.0082 iter: 5 23:41:38 -3.96 -3.19 -531.626909 2 1 +0.0081 iter: 6 23:42:36 -4.07 -3.32 -531.618575 3 1 +0.0109 iter: 7 23:43:35 -4.73 -3.19 -531.631645 3 1 +0.0032 iter: 8 23:44:33 -4.56 -2.99 -531.614281 2 1 +0.0012 iter: 9 23:45:32 -4.74 -3.53 -531.615253 2 1 +0.0037 iter: 10 23:46:30 -5.20 -3.46 -531.614759 2 1 +0.0022 iter: 11 23:47:29 -5.36 -3.51 -531.616446 2 1 +0.0063 iter: 12 23:48:27 -5.23 -3.38 -531.613128 2 1 +0.0057 iter: 13 23:49:25 -5.41 -3.58 -531.613017 2 1 +0.0092 iter: 14 23:50:24 -5.23 -3.79 -531.612541 2 1 +0.0099 iter: 15 23:51:22 -5.43 -3.68 -531.612831 2 1 +0.0114 iter: 16 23:52:21 -5.68 -3.86 -531.612231 2 1 +0.0141 iter: 17 23:53:19 -5.63 -3.67 -531.612179 2 1 +0.0124 iter: 18 23:54:17 -5.72 -3.87 -531.612008 2 1 +0.0181 iter: 19 23:55:16 -5.79 -3.79 -531.612241 2 1 +0.0113 iter: 20 23:56:14 -6.35 -4.07 -531.612009 2 1 +0.0198 Converged after 20 iterations. Dipole moment: (-58.266093, -40.535338, -0.036786) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.012606) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000010) 1 O ( 0.000000, 0.000000, 0.000143) 2 O ( 0.000000, 0.000000, 0.000010) 3 O ( 0.000000, 0.000000, 0.000010) 4 O ( 0.000000, 0.000000, 0.000005) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, 0.000006) 7 O ( 0.000000, 0.000000, 0.000006) 8 O ( 0.000000, 0.000000, -0.000004) 9 O ( 0.000000, 0.000000, -0.000014) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, 0.000082) 13 O ( 0.000000, 0.000000, 0.000012) 14 O ( 0.000000, 0.000000, 0.000012) 15 O ( 0.000000, 0.000000, 0.000123) 16 O ( 0.000000, 0.000000, 0.000010) 17 O ( 0.000000, 0.000000, 0.000010) 18 O ( 0.000000, 0.000000, 0.000007) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000006) 21 O ( 0.000000, 0.000000, 0.000006) 22 O ( 0.000000, 0.000000, 0.000020) 23 O ( 0.000000, 0.000000, -0.000012) 24 O ( 0.000000, 0.000000, 0.000008) 25 O ( 0.000000, 0.000000, 0.000008) 26 O ( 0.000000, 0.000000, 0.000014) 27 O ( 0.000000, 0.000000, 0.000033) 28 O ( 0.000000, 0.000000, 0.000043) 29 O ( 0.000000, 0.000000, 0.000007) 30 O ( 0.000000, 0.000000, 0.000175) 31 O ( 0.000000, 0.000000, 0.000010) 32 O ( 0.000000, 0.000000, 0.000010) 33 O ( 0.000000, 0.000000, -0.000010) 34 O ( 0.000000, 0.000000, -0.000005) 35 O ( 0.000000, 0.000000, 0.000005) 36 O ( 0.000000, 0.000000, 0.000005) 37 O ( 0.000000, 0.000000, 0.000033) 38 O ( 0.000000, 0.000000, 0.000129) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, 0.000149) 42 O ( 0.000000, 0.000000, 0.000049) 43 O ( 0.000000, 0.000000, 0.000048) 44 O ( 0.000000, 0.000000, 0.000575) 45 O ( 0.000000, 0.000000, 0.000693) 46 O ( 0.000000, 0.000000, 0.000235) 47 Ru ( 0.000000, 0.000000, 0.000012) 48 Ru ( 0.000000, 0.000000, 0.003870) 49 Ru ( 0.000000, 0.000000, 0.000007) 50 Ru ( 0.000000, 0.000000, 0.000049) 51 Ru ( 0.000000, 0.000000, -0.000053) 52 Ru ( 0.000000, 0.000000, -0.000069) 53 Ru ( 0.000000, 0.000000, 0.000039) 54 Ru ( 0.000000, 0.000000, 0.000149) 55 Ru ( 0.000000, 0.000000, -0.000051) 56 Ru ( 0.000000, 0.000000, 0.001464) 57 Ru ( 0.000000, 0.000000, -0.000028) 58 Ru ( 0.000000, 0.000000, 0.000034) 59 Ru ( 0.000000, 0.000000, 0.000155) 60 Ru ( 0.000000, 0.000000, -0.000203) 61 Ru ( 0.000000, 0.000000, 0.000041) 62 Ru ( 0.000000, 0.000000, 0.000167) 63 Ru ( 0.000000, 0.000000, 0.000657) 64 Ru ( 0.000000, 0.000000, -0.000027) 65 Ru ( 0.000000, 0.000000, 0.000045) 66 Ru ( 0.000000, 0.000000, 0.000137) 67 Ru ( 0.000000, 0.000000, -0.000077) 68 Ru ( 0.000000, 0.000000, 0.000574) 69 O ( 0.000000, 0.000000, -0.000016) 70 O ( 0.000000, 0.000000, 0.000009) 71 Ni ( 0.000000, 0.000000, 0.001694) 72 Ni ( 0.000000, 0.000000, -0.000214) 73 O ( 0.000000, 0.000000, 0.000009) 74 O ( 0.000000, 0.000000, 0.000012) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.357952 Potential: -558.383905 External: +0.000000 XC: -395.044178 Entropy (-ST): -0.463476 Local: +24.689860 -------------------------- Free energy: -531.843746 Extrapolated: -531.612009 Dipole-layer corrected work functions: 5.699937, 5.811541 eV Spin contamination: 0.001227 electrons Fermi level: -5.75574 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82915 0.27093 -5.82762 0.26937 0 344 -5.78063 0.20731 -5.77981 0.20603 0 345 -5.72985 0.12446 -5.72918 0.12342 0 346 -5.70507 0.08877 -5.70452 0.08806 1 343 -5.83113 0.27291 -5.82926 0.27104 1 344 -5.80899 0.24789 -5.80853 0.24730 1 345 -5.75620 0.16744 -5.75577 0.16673 1 346 -5.74151 0.14310 -5.74032 0.14117 No gap Forces in eV/Ang: 0 O -0.00244 0.00329 -0.30462 1 O -0.00090 0.02355 0.55120 2 O -0.45660 0.00005 -0.68939 3 O 0.45542 -0.00230 -0.68740 4 O 0.00209 -0.00257 -0.00811 5 O 0.00697 0.01662 0.19535 6 O 0.02701 -0.01440 -0.03989 7 O -0.02854 -0.00889 -0.04743 8 O -0.00565 0.00610 0.01081 9 O -0.00087 0.00050 0.00721 10 O -0.00181 0.00198 0.00163 11 O 0.00245 -0.00938 0.00389 12 O -0.00315 -0.00731 -0.02343 13 O 0.01103 -0.00449 -0.00233 14 O -0.00593 -0.01112 -0.35274 15 O -0.00165 -0.02997 0.53221 16 O -0.44327 -0.00702 -0.69204 17 O 0.44406 -0.00427 -0.69219 18 O -0.00041 -0.00401 -0.01221 19 O -0.01244 -0.20108 0.48312 20 O -0.01146 0.00107 -0.04912 21 O 0.01483 -0.00717 -0.04960 22 O 0.00184 -0.01375 -0.02859 23 O 0.00024 0.00278 0.00822 24 O -0.01413 0.00856 0.00136 25 O 0.00827 0.00991 0.00188 26 O 0.13420 -0.00444 0.37595 27 O -0.01148 0.00139 -0.01033 28 O 0.00699 0.00258 -0.00370 29 O -0.00180 -0.01175 -0.36091 30 O -0.00357 -0.00380 0.61712 31 O -0.45024 0.00610 -0.67539 32 O 0.45069 0.00456 -0.67495 33 O -0.00120 0.00412 0.01056 34 O -0.01787 0.07797 0.50176 35 O -0.02436 0.00200 -0.01882 36 O 0.02234 0.00043 -0.02496 37 O 0.00133 -0.01550 -0.00202 38 O 0.00312 -0.00240 -0.01507 39 O 0.02317 -0.00385 -0.00419 40 O -0.02262 0.00531 -0.00506 41 O -0.00332 0.01063 -0.01268 42 O 0.02196 -0.01570 0.00225 43 O -0.00969 0.01754 0.00608 44 O -0.00042 0.02872 1.40010 45 O -0.00336 -0.01634 1.41486 46 O 0.00107 -0.00431 1.33237 47 Ru -0.00065 -0.00235 1.67870 48 Ru 0.00070 -0.01207 -2.40544 49 Ru -0.00062 0.01493 0.24544 50 Ru 0.00773 0.11265 -0.33475 51 Ru -0.01611 0.03008 0.00049 52 Ru -0.00012 -0.00302 -0.00284 53 Ru -0.03076 -0.00937 -0.00994 54 Ru -0.00024 -0.04852 -0.03928 55 Ru 0.00042 0.00065 1.71238 56 Ru 0.00171 0.11925 -2.37133 57 Ru -0.00255 0.00386 0.20948 58 Ru 0.02060 0.00065 -0.38703 59 Ru 0.00811 0.00397 0.00022 60 Ru 0.00744 0.00910 -0.00058 61 Ru -0.01100 0.01343 -0.02044 62 Ru 0.00028 0.00522 1.70148 63 Ru 0.00064 -0.10512 -2.37120 64 Ru 0.00579 -0.03836 0.24599 65 Ru 0.00932 -0.07397 -0.37753 66 Ru 0.00971 -0.04854 0.00982 67 Ru 0.00523 0.00196 -0.01993 68 Ru -0.01680 0.04152 0.01656 69 O 0.00452 0.00995 -0.00515 70 O -0.00265 -0.00629 -0.00790 71 Ni 0.00547 -0.01319 -0.00473 72 Ni 0.01248 0.03424 0.00493 73 O 0.00357 -0.01336 0.00575 74 O -0.15303 0.00425 -0.35994 75 H -0.02716 0.02159 -0.01908 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.194982 -0.003502 20.171255 ( 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 0.024197 -0.050679 23.372639 ( 0.0000, 0.0000, 0.0000) 9 O 3.188855 -0.023665 22.735962 ( 0.0000, 0.0000, 0.0000) 10 O 1.245845 1.544329 21.418791 ( 0.0000, 0.0000, 0.0000) 11 O 5.147881 1.543448 21.425070 ( 0.0000, 0.0000, 0.0000) 12 O 0.010334 -0.036190 25.734870 ( 0.0000, 0.0000, 0.0000) 13 O 4.447560 1.536010 24.620812 ( 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 3.199364 3.106010 20.165502 ( 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 0.020675 3.037932 23.380834 ( 0.0000, 0.0000, 0.0000) 23 O 3.193435 3.099636 22.762218 ( 0.0000, 0.0000, 0.0000) 24 O 1.245671 4.643975 21.420098 ( 0.0000, 0.0000, 0.0000) 25 O 5.151201 4.644858 21.424342 ( 0.0000, 0.0000, 0.0000) 26 O -0.180977 3.162596 25.889936 ( 0.0000, 0.0000, 0.0000) 27 O 4.415916 4.744545 24.631970 ( 0.0000, 0.0000, 0.0000) 28 O 2.010498 4.728700 24.730584 ( 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 3.198334 6.211450 20.169578 ( 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 0.032327 6.222244 23.341276 ( 0.0000, 0.0000, 0.0000) 38 O 3.193345 6.211431 22.550811 ( 0.0000, 0.0000, 0.0000) 39 O 1.235391 7.775543 21.403528 ( 0.0000, 0.0000, 0.0000) 40 O 5.158149 7.774098 21.410907 ( 0.0000, 0.0000, 0.0000) 41 O -0.005894 6.269968 25.878496 ( 0.0000, 0.0000, 0.0000) 42 O 4.428317 7.742486 24.668551 ( 0.0000, 0.0000, 0.0000) 43 O 2.000930 7.737608 24.707026 ( 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 -0.001576 -0.000071 21.410884 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197195 1.552116 21.476445 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223705 -0.011224 24.887418 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028430 1.507315 24.617385 ( 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 0.001250 3.104943 21.446436 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199377 4.624398 21.445890 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223900 3.229486 24.874122 ( 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 0.000152 6.202555 21.429948 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192948 7.792935 21.448416 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021696 7.674974 24.727671 ( 0.0000, 0.0000, 0.0000) 69 O 3.335093 3.037605 26.552810 ( 0.0000, 0.0000, 0.0000) 70 O 3.234213 0.027758 26.582212 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209018 6.232408 24.514775 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021401 4.698594 24.625945 ( 0.0000, 0.0000, 1.1000) 73 O 1.981115 1.579803 24.702497 ( 0.0000, 0.0000, 0.0000) 74 O 0.445796 3.144756 27.173066 ( 0.0000, 0.0000, 0.0000) 75 H -0.278456 3.505526 27.729299 ( 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 23:58:45 -2.92 +inf -535.871303 3 1 +0.0080 iter: 2 23:59:43 -1.91 -1.86 -570.787071 4 1 +0.0020 iter: 3 00:00:42 -2.19 -1.36 -531.778023 4 1 +0.0040 iter: 4 00:01:40 -3.30 -2.57 -531.643926 3 1 +0.0059 iter: 5 00:02:38 -3.79 -2.99 -531.638781 2 1 +0.0048 iter: 6 00:03:36 -4.14 -3.06 -531.620809 2 1 +0.0021 iter: 7 00:04:35 -4.63 -3.08 -531.614341 2 1 -0.0006 iter: 8 00:05:33 -5.03 -3.52 -531.613406 2 1 -0.0011 iter: 9 00:06:32 -5.22 -3.58 -531.612710 2 1 -0.0009 iter: 10 00:07:30 -5.54 -3.72 -531.612254 2 1 -0.0015 iter: 11 00:08:28 -5.66 -3.63 -531.613161 2 1 -0.0005 iter: 12 00:09:27 -5.84 -3.72 -531.612247 2 1 -0.0007 iter: 13 00:10:25 -6.15 -3.94 -531.612338 2 1 -0.0001 iter: 14 00:11:24 -6.43 -3.97 -531.612085 2 1 +0.0002 iter: 15 00:12:22 -6.77 -4.02 -531.612327 2 1 -0.0002 Converged after 15 iterations. Dipole moment: (-58.369424, -40.536824, -0.035271) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000231) 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, -0.000008) 3 O ( 0.000000, 0.000000, -0.000009) 4 O ( 0.000000, 0.000000, 0.000003) 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, -0.000001) 9 O ( 0.000000, 0.000000, 0.000004) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, 0.000005) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000007) 17 O ( 0.000000, 0.000000, -0.000007) 18 O ( 0.000000, 0.000000, 0.000003) 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, 0.000003) 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, -0.000005) 30 O ( 0.000000, 0.000000, 0.000008) 31 O ( 0.000000, 0.000000, -0.000005) 32 O ( 0.000000, 0.000000, -0.000006) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, -0.000008) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000006) 42 O ( 0.000000, 0.000000, -0.000005) 43 O ( 0.000000, 0.000000, -0.000004) 44 O ( 0.000000, 0.000000, 0.000011) 45 O ( 0.000000, 0.000000, 0.000038) 46 O ( 0.000000, 0.000000, -0.000047) 47 Ru ( 0.000000, 0.000000, -0.000118) 48 Ru ( 0.000000, 0.000000, 0.000369) 49 Ru ( 0.000000, 0.000000, -0.000034) 50 Ru ( 0.000000, 0.000000, 0.000017) 51 Ru ( 0.000000, 0.000000, -0.000016) 52 Ru ( 0.000000, 0.000000, 0.000064) 53 Ru ( 0.000000, 0.000000, -0.000006) 54 Ru ( 0.000000, 0.000000, 0.000012) 55 Ru ( 0.000000, 0.000000, -0.000147) 56 Ru ( 0.000000, 0.000000, -0.000005) 57 Ru ( 0.000000, 0.000000, -0.000060) 58 Ru ( 0.000000, 0.000000, 0.000019) 59 Ru ( 0.000000, 0.000000, 0.000008) 60 Ru ( 0.000000, 0.000000, 0.000018) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000047) 63 Ru ( 0.000000, 0.000000, -0.000135) 64 Ru ( 0.000000, 0.000000, 0.000004) 65 Ru ( 0.000000, 0.000000, 0.000018) 66 Ru ( 0.000000, 0.000000, 0.000003) 67 Ru ( 0.000000, 0.000000, 0.000023) 68 Ru ( 0.000000, 0.000000, -0.000018) 69 O ( 0.000000, 0.000000, 0.000003) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, -0.000181) 72 Ni ( 0.000000, 0.000000, 0.000041) 73 O ( 0.000000, 0.000000, -0.000000) 74 O ( 0.000000, 0.000000, -0.000001) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +398.409565 Potential: -559.353114 External: +0.000000 XC: -395.176269 Entropy (-ST): -0.462305 Local: +24.738644 -------------------------- Free energy: -531.843480 Extrapolated: -531.612327 Dipole-layer corrected work functions: 5.699859, 5.806868 eV Spin contamination: 0.000824 electrons Fermi level: -5.75336 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82730 0.27146 -5.82732 0.27148 0 344 -5.77626 0.20418 -5.77624 0.20414 0 345 -5.72618 0.12245 -5.72617 0.12243 0 346 -5.70189 0.08772 -5.70189 0.08773 1 343 -5.82984 0.27398 -5.82985 0.27399 1 344 -5.80481 0.24557 -5.80482 0.24559 1 345 -5.75519 0.16971 -5.75522 0.16976 1 346 -5.73943 0.14359 -5.73942 0.14358 No gap Forces in eV/Ang: 0 O -0.00266 0.00351 -0.29723 1 O -0.00080 0.02338 0.55461 2 O -0.45518 0.00012 -0.68988 3 O 0.45397 -0.00227 -0.68786 4 O -0.00041 -0.00053 -0.00336 5 O 0.00901 0.01737 0.20209 6 O 0.02609 -0.01444 -0.03565 7 O -0.02769 -0.00900 -0.04349 8 O -0.00144 0.01906 0.00899 9 O -0.00263 0.00554 0.00313 10 O -0.00128 -0.00196 -0.00144 11 O 0.00109 -0.01000 -0.00050 12 O 0.00014 -0.00216 -0.01635 13 O 0.01924 0.00514 -0.00047 14 O -0.00472 -0.01026 -0.34555 15 O -0.00148 -0.03031 0.53644 16 O -0.44185 -0.00683 -0.69238 17 O 0.44261 -0.00420 -0.69243 18 O -0.00064 -0.00212 -0.00581 19 O -0.01334 -0.20395 0.48729 20 O -0.01294 0.00224 -0.04130 21 O 0.01624 -0.00576 -0.04183 22 O 0.00418 -0.00763 0.00269 23 O 0.00351 0.00412 0.00658 24 O -0.00646 0.00725 0.00073 25 O 0.00083 0.00681 0.00032 26 O 0.04730 0.02874 0.11242 27 O 0.01042 0.00405 0.00898 28 O -0.01208 0.01089 -0.00347 29 O -0.00181 -0.01305 -0.35410 30 O -0.00350 -0.00353 0.62071 31 O -0.44844 0.00594 -0.67609 32 O 0.44890 0.00439 -0.67567 33 O 0.00009 -0.00071 0.01430 34 O -0.02016 0.08382 0.50763 35 O -0.02487 -0.00007 -0.01383 36 O 0.02294 -0.00145 -0.02032 37 O 0.00095 -0.02432 0.01427 38 O 0.00270 0.00080 0.00595 39 O 0.00646 -0.00509 0.00634 40 O -0.00659 0.00517 0.00619 41 O 0.00943 0.01767 -0.02518 42 O 0.01070 -0.02754 -0.00637 43 O 0.00413 0.00268 -0.01167 44 O -0.00048 0.02799 1.41738 45 O -0.00324 -0.01571 1.43179 46 O 0.00092 -0.00429 1.35097 47 Ru -0.00068 -0.00224 1.65899 48 Ru 0.00067 -0.01154 -2.38443 49 Ru -0.00119 0.01583 0.25531 50 Ru 0.00786 0.11162 -0.31341 51 Ru -0.00461 0.00945 -0.02381 52 Ru -0.00216 -0.00502 -0.01149 53 Ru -0.00792 -0.01905 0.02030 54 Ru -0.00602 0.02331 0.00020 55 Ru 0.00034 0.00060 1.69289 56 Ru 0.00172 0.11796 -2.35048 57 Ru -0.00235 0.00574 0.22304 58 Ru 0.01994 0.00134 -0.36643 59 Ru 0.00343 0.01003 -0.00846 60 Ru -0.00430 -0.00240 -0.01352 61 Ru 0.00709 -0.01110 -0.00012 62 Ru 0.00033 0.00523 1.68103 63 Ru 0.00066 -0.10425 -2.35071 64 Ru 0.00584 -0.04054 0.27670 65 Ru 0.00958 -0.07356 -0.35390 66 Ru 0.00338 -0.01597 -0.01932 67 Ru -0.00102 0.00260 -0.01652 68 Ru 0.00015 -0.02137 0.03053 69 O -0.00201 -0.00339 0.01025 70 O 0.00389 -0.00499 0.00750 71 Ni 0.00106 0.00804 -0.00394 72 Ni 0.00067 0.00133 0.00472 73 O -0.00010 -0.00840 -0.00463 74 O -0.06389 0.02341 -0.13079 75 H -0.02131 0.02973 -0.01138 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.194926 -0.003789 20.170959 ( 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 0.024040 -0.049865 23.372998 ( 0.0000, 0.0000, 0.0000) 9 O 3.188796 -0.023333 22.735694 ( 0.0000, 0.0000, 0.0000) 10 O 1.245880 1.544581 21.418711 ( 0.0000, 0.0000, 0.0000) 11 O 5.147894 1.543159 21.425022 ( 0.0000, 0.0000, 0.0000) 12 O 0.010406 -0.036523 25.734475 ( 0.0000, 0.0000, 0.0000) 13 O 4.448076 1.536490 24.620689 ( 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 3.199346 3.106060 20.165364 ( 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 0.020719 3.037054 23.380805 ( 0.0000, 0.0000, 0.0000) 23 O 3.193606 3.099910 22.762202 ( 0.0000, 0.0000, 0.0000) 24 O 1.245347 4.644234 21.420085 ( 0.0000, 0.0000, 0.0000) 25 O 5.151182 4.645063 21.424288 ( 0.0000, 0.0000, 0.0000) 26 O -0.179631 3.163815 25.891425 ( 0.0000, 0.0000, 0.0000) 27 O 4.416029 4.744691 24.632391 ( 0.0000, 0.0000, 0.0000) 28 O 2.010336 4.729160 24.730706 ( 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 3.198308 6.211331 20.170181 ( 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 0.032282 6.220686 23.341389 ( 0.0000, 0.0000, 0.0000) 38 O 3.193461 6.211487 22.551492 ( 0.0000, 0.0000, 0.0000) 39 O 1.235410 7.775334 21.403850 ( 0.0000, 0.0000, 0.0000) 40 O 5.158002 7.774623 21.411264 ( 0.0000, 0.0000, 0.0000) 41 O -0.005550 6.270421 25.877796 ( 0.0000, 0.0000, 0.0000) 42 O 4.428720 7.741762 24.668102 ( 0.0000, 0.0000, 0.0000) 43 O 2.001270 7.738258 24.706170 ( 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 -0.001577 0.000163 21.410779 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197213 1.552208 21.476089 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223922 -0.011254 24.887701 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028596 1.507388 24.617196 ( 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 0.001242 3.105047 21.446310 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199265 4.624379 21.445892 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224183 3.229643 24.874130 ( 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 0.000121 6.202409 21.429654 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192914 7.792995 21.448359 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021790 7.674659 24.727292 ( 0.0000, 0.0000, 0.0000) 69 O 3.335191 3.037521 26.553102 ( 0.0000, 0.0000, 0.0000) 70 O 3.234250 0.027369 26.582399 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209125 6.232885 24.514585 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021481 4.698871 24.625927 ( 0.0000, 0.0000, 1.1000) 73 O 1.981657 1.579783 24.702085 ( 0.0000, 0.0000, 0.0000) 74 O 0.443812 3.145878 27.170391 ( 0.0000, 0.0000, 0.0000) 75 H -0.279024 3.507007 27.728994 ( 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 00:14:54 -3.47 +inf -532.928585 3 1 -0.0006 iter: 2 00:15:52 -2.12 -2.01 -552.965106 4 1 -0.0004 iter: 3 00:16:51 -2.41 -1.48 -531.873912 4 1 -0.0003 iter: 4 00:17:49 -3.07 -2.43 -531.661060 3 1 -0.0002 iter: 5 00:18:48 -3.34 -2.83 -531.616436 3 1 -0.0002 iter: 6 00:19:46 -4.33 -3.25 -531.616428 3 1 -0.0002 iter: 7 00:20:45 -4.47 -3.43 -531.612020 2 1 -0.0001 iter: 8 00:21:43 -5.08 -3.53 -531.611413 2 1 +0.0001 iter: 9 00:22:41 -5.41 -3.87 -531.610990 2 1 -0.0003 iter: 10 00:23:40 -5.70 -3.93 -531.611243 2 1 -0.0006 iter: 11 00:24:38 -6.14 -3.97 -531.610812 2 1 -0.0004 iter: 12 00:25:37 -6.45 -4.08 -531.611102 2 1 -0.0009 Converged after 12 iterations. Dipole moment: (-58.471359, -40.570248, -0.032761) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000686) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000003) 1 O ( 0.000000, 0.000000, -0.000005) 2 O ( 0.000000, 0.000000, -0.000007) 3 O ( 0.000000, 0.000000, -0.000007) 4 O ( 0.000000, 0.000000, 0.000005) 5 O ( 0.000000, 0.000000, 0.000002) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, 0.000004) 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, -0.000001) 14 O ( 0.000000, 0.000000, -0.000004) 15 O ( 0.000000, 0.000000, -0.000007) 16 O ( 0.000000, 0.000000, -0.000006) 17 O ( 0.000000, 0.000000, -0.000006) 18 O ( 0.000000, 0.000000, 0.000005) 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, -0.000002) 23 O ( 0.000000, 0.000000, 0.000004) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000003) 27 O ( 0.000000, 0.000000, -0.000004) 28 O ( 0.000000, 0.000000, -0.000005) 29 O ( 0.000000, 0.000000, -0.000006) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, -0.000005) 32 O ( 0.000000, 0.000000, -0.000005) 33 O ( 0.000000, 0.000000, 0.000002) 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, 0.000000) 38 O ( 0.000000, 0.000000, -0.000012) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000010) 42 O ( 0.000000, 0.000000, -0.000007) 43 O ( 0.000000, 0.000000, -0.000007) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, 0.000029) 46 O ( 0.000000, 0.000000, -0.000061) 47 Ru ( 0.000000, 0.000000, -0.000090) 48 Ru ( 0.000000, 0.000000, 0.000316) 49 Ru ( 0.000000, 0.000000, -0.000022) 50 Ru ( 0.000000, 0.000000, 0.000014) 51 Ru ( 0.000000, 0.000000, -0.000008) 52 Ru ( 0.000000, 0.000000, 0.000072) 53 Ru ( 0.000000, 0.000000, -0.000004) 54 Ru ( 0.000000, 0.000000, -0.000012) 55 Ru ( 0.000000, 0.000000, -0.000129) 56 Ru ( 0.000000, 0.000000, -0.000123) 57 Ru ( 0.000000, 0.000000, -0.000038) 58 Ru ( 0.000000, 0.000000, 0.000010) 59 Ru ( 0.000000, 0.000000, -0.000015) 60 Ru ( 0.000000, 0.000000, 0.000036) 61 Ru ( 0.000000, 0.000000, -0.000007) 62 Ru ( 0.000000, 0.000000, -0.000018) 63 Ru ( 0.000000, 0.000000, -0.000280) 64 Ru ( 0.000000, 0.000000, 0.000032) 65 Ru ( 0.000000, 0.000000, 0.000006) 66 Ru ( 0.000000, 0.000000, -0.000011) 67 Ru ( 0.000000, 0.000000, 0.000027) 68 Ru ( 0.000000, 0.000000, -0.000024) 69 O ( 0.000000, 0.000000, 0.000003) 70 O ( 0.000000, 0.000000, 0.000001) 71 Ni ( 0.000000, 0.000000, -0.000248) 72 Ni ( 0.000000, 0.000000, 0.000018) 73 O ( 0.000000, 0.000000, -0.000001) 74 O ( 0.000000, 0.000000, -0.000002) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.808405 Potential: -558.731434 External: +0.000000 XC: -395.189525 Entropy (-ST): -0.463067 Local: +24.732986 -------------------------- Free energy: -531.842635 Extrapolated: -531.611102 Dipole-layer corrected work functions: 5.699994, 5.799388 eV Spin contamination: 0.000710 electrons Fermi level: -5.74969 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82369 0.27152 -5.82376 0.27160 0 344 -5.77227 0.20366 -5.77226 0.20366 0 345 -5.72248 0.12240 -5.72249 0.12241 0 346 -5.69853 0.08814 -5.69855 0.08816 1 343 -5.82622 0.27403 -5.82630 0.27410 1 344 -5.80104 0.24544 -5.80108 0.24550 1 345 -5.75131 0.16936 -5.75134 0.16941 1 346 -5.73591 0.14385 -5.73594 0.14389 No gap Forces in eV/Ang: 0 O -0.00287 0.00388 -0.31420 1 O -0.00094 0.02369 0.54617 2 O -0.46094 0.00012 -0.69137 3 O 0.45973 -0.00227 -0.68931 4 O 0.00064 0.00007 -0.00259 5 O 0.00824 0.01648 0.20537 6 O 0.02767 -0.01430 -0.04013 7 O -0.02938 -0.00880 -0.04808 8 O -0.00208 0.02862 0.00582 9 O -0.00224 0.01162 0.00097 10 O 0.00223 0.00083 -0.00709 11 O -0.00247 -0.00605 -0.00503 12 O 0.00198 0.00814 0.00704 13 O 0.01834 0.00916 0.00996 14 O -0.00605 -0.01197 -0.36229 15 O -0.00162 -0.03055 0.52788 16 O -0.44746 -0.00691 -0.69367 17 O 0.44831 -0.00418 -0.69388 18 O -0.00062 0.00570 -0.00648 19 O -0.01361 -0.20183 0.48481 20 O -0.01138 0.00228 -0.04669 21 O 0.01478 -0.00572 -0.04722 22 O 0.00582 -0.01988 0.00451 23 O -0.00154 0.00631 0.01256 24 O 0.00172 0.00125 -0.00096 25 O -0.00005 0.00055 -0.00056 26 O -0.01773 0.04173 0.03857 27 O 0.03372 0.01628 -0.00615 28 O -0.02762 0.02206 -0.01081 29 O -0.00158 -0.01134 -0.37051 30 O -0.00348 -0.00389 0.61404 31 O -0.45450 0.00606 -0.67708 32 O 0.45496 0.00444 -0.67666 33 O -0.00004 -0.00257 0.00679 34 O -0.02016 0.08329 0.51449 35 O -0.02392 -0.00023 -0.01844 36 O 0.02188 -0.00165 -0.02499 37 O 0.00319 -0.02709 0.03783 38 O 0.00360 0.00392 0.01094 39 O 0.00278 -0.00779 0.00472 40 O 0.00010 0.00354 0.00426 41 O 0.01202 0.02545 -0.00980 42 O 0.00432 -0.02990 -0.01625 43 O 0.00200 -0.00672 -0.02224 44 O -0.00057 0.02810 1.43206 45 O -0.00332 -0.01554 1.44666 46 O 0.00100 -0.00432 1.36586 47 Ru -0.00058 -0.00224 1.65861 48 Ru 0.00065 -0.01218 -2.39609 49 Ru -0.00095 0.01404 0.24729 50 Ru 0.00792 0.11225 -0.32931 51 Ru -0.00567 0.01338 -0.01433 52 Ru -0.00093 -0.00607 -0.00317 53 Ru -0.01143 -0.00963 -0.01730 54 Ru 0.00108 -0.00473 -0.00672 55 Ru 0.00052 0.00048 1.69107 56 Ru 0.00168 0.11786 -2.36157 57 Ru -0.00211 0.00665 0.21583 58 Ru 0.01976 0.00180 -0.38165 59 Ru 0.00139 -0.00078 -0.00073 60 Ru -0.00038 0.00335 -0.00883 61 Ru -0.00184 -0.01253 -0.02299 62 Ru 0.00023 0.00536 1.67998 63 Ru 0.00056 -0.10348 -2.36175 64 Ru 0.00582 -0.04028 0.26982 65 Ru 0.00970 -0.07465 -0.36988 66 Ru 0.00100 -0.01210 -0.01387 67 Ru 0.00074 0.00113 -0.01537 68 Ru -0.00302 0.00202 0.03250 69 O -0.00520 0.00271 0.01177 70 O 0.00704 -0.00676 0.01162 71 Ni 0.00216 0.00004 0.00508 72 Ni 0.00380 0.00335 0.00785 73 O -0.00169 -0.01008 0.00495 74 O -0.01936 0.03172 -0.06871 75 H -0.01338 0.03016 -0.02472 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.194756 -0.004753 20.169908 ( 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 0.023480 -0.046963 23.373707 ( 0.0000, 0.0000, 0.0000) 9 O 3.188542 -0.022014 22.734513 ( 0.0000, 0.0000, 0.0000) 10 O 1.246086 1.545537 21.418069 ( 0.0000, 0.0000, 0.0000) 11 O 5.147780 1.542380 21.424578 ( 0.0000, 0.0000, 0.0000) 12 O 0.010878 -0.036547 25.734496 ( 0.0000, 0.0000, 0.0000) 13 O 4.449570 1.537764 24.620863 ( 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 3.199301 3.106546 20.164886 ( 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 0.021003 3.033472 23.380514 ( 0.0000, 0.0000, 0.0000) 23 O 3.194105 3.101021 22.762192 ( 0.0000, 0.0000, 0.0000) 24 O 1.244695 4.644805 21.419962 ( 0.0000, 0.0000, 0.0000) 25 O 5.151037 4.645451 21.423957 ( 0.0000, 0.0000, 0.0000) 26 O -0.177844 3.168230 25.894717 ( 0.0000, 0.0000, 0.0000) 27 O 4.417395 4.746003 24.633173 ( 0.0000, 0.0000, 0.0000) 28 O 2.009058 4.731028 24.730926 ( 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 3.198214 6.210626 20.171571 ( 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 0.032387 6.215244 23.342884 ( 0.0000, 0.0000, 0.0000) 38 O 3.193922 6.211949 22.554409 ( 0.0000, 0.0000, 0.0000) 39 O 1.234854 7.774526 21.404929 ( 0.0000, 0.0000, 0.0000) 40 O 5.158220 7.776322 21.412495 ( 0.0000, 0.0000, 0.0000) 41 O -0.004117 6.272220 25.876274 ( 0.0000, 0.0000, 0.0000) 42 O 4.429360 7.739279 24.666050 ( 0.0000, 0.0000, 0.0000) 43 O 2.002479 7.739796 24.702423 ( 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 -0.001593 0.001493 21.411128 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197365 1.552625 21.474817 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.224582 -0.011708 24.887257 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029860 1.505903 24.615768 ( 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 0.001017 3.104917 21.446652 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199035 4.624531 21.446133 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224907 3.230009 24.873366 ( 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 -0.000070 6.201986 21.429542 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192926 7.792952 21.448039 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021802 7.674568 24.726627 ( 0.0000, 0.0000, 0.0000) 69 O 3.335481 3.037645 26.554082 ( 0.0000, 0.0000, 0.0000) 70 O 3.234594 0.025511 26.582885 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209677 6.234204 24.514510 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.022007 4.699320 24.626181 ( 0.0000, 0.0000, 1.1000) 73 O 1.983236 1.579635 24.701213 ( 0.0000, 0.0000, 0.0000) 74 O 0.438703 3.150554 27.163087 ( 0.0000, 0.0000, 0.0000) 75 H -0.281041 3.512740 27.727047 ( 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 00:28:08 -3.08 +inf -532.480348 2 1 -0.0012 iter: 2 00:29:06 -2.30 -2.11 -545.105128 3 1 -0.0007 iter: 3 00:30:05 -2.53 -1.58 -531.777988 4 1 -0.0010 iter: 4 00:31:03 -3.19 -2.53 -531.644965 3 1 -0.0012 iter: 5 00:32:01 -3.50 -2.89 -531.610464 3 1 -0.0014 iter: 6 00:33:00 -4.35 -3.42 -531.612027 2 1 -0.0013 iter: 7 00:33:58 -4.41 -3.37 -531.607009 2 1 -0.0014 iter: 8 00:34:57 -4.94 -3.35 -531.605911 2 1 -0.0018 iter: 9 00:35:55 -5.15 -3.69 -531.605356 2 1 -0.0013 iter: 10 00:36:54 -5.34 -3.63 -531.605563 2 1 -0.0002 iter: 11 00:37:52 -5.72 -3.78 -531.605226 2 1 -0.0005 iter: 12 00:38:50 -6.01 -3.68 -531.605555 2 1 +0.0003 iter: 13 00:39:49 -6.01 -3.87 -531.605351 2 1 +0.0005 iter: 14 00:40:48 -6.01 -3.87 -531.605682 2 1 -0.0000 iter: 15 00:41:46 -5.89 -3.94 -531.605358 2 1 -0.0003 iter: 16 00:42:45 -6.01 -4.00 -531.605839 2 1 -0.0005 iter: 17 00:43:43 -5.91 -3.91 -531.605460 2 1 -0.0004 iter: 18 00:44:41 -6.16 -4.15 -531.605639 2 1 -0.0006 Converged after 18 iterations. Dipole moment: (-58.764982, -40.786994, -0.029709) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000478) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000004) 2 O ( 0.000000, 0.000000, -0.000004) 3 O ( 0.000000, 0.000000, -0.000005) 4 O ( 0.000000, 0.000000, 0.000003) 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, 0.000001) 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, -0.000019) 13 O ( 0.000000, 0.000000, -0.000002) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, -0.000004) 16 O ( 0.000000, 0.000000, -0.000003) 17 O ( 0.000000, 0.000000, -0.000003) 18 O ( 0.000000, 0.000000, 0.000003) 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, -0.000004) 23 O ( 0.000000, 0.000000, 0.000003) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000003) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000003) 30 O ( 0.000000, 0.000000, -0.000002) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000002) 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, -0.000002) 38 O ( 0.000000, 0.000000, -0.000008) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000026) 42 O ( 0.000000, 0.000000, -0.000004) 43 O ( 0.000000, 0.000000, -0.000004) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, 0.000007) 46 O ( 0.000000, 0.000000, -0.000024) 47 Ru ( 0.000000, 0.000000, -0.000044) 48 Ru ( 0.000000, 0.000000, 0.000070) 49 Ru ( 0.000000, 0.000000, -0.000014) 50 Ru ( 0.000000, 0.000000, 0.000012) 51 Ru ( 0.000000, 0.000000, 0.000008) 52 Ru ( 0.000000, 0.000000, 0.000053) 53 Ru ( 0.000000, 0.000000, 0.000004) 54 Ru ( 0.000000, 0.000000, -0.000042) 55 Ru ( 0.000000, 0.000000, -0.000078) 56 Ru ( 0.000000, 0.000000, -0.000053) 57 Ru ( 0.000000, 0.000000, -0.000025) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000029) 60 Ru ( 0.000000, 0.000000, 0.000041) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000013) 63 Ru ( 0.000000, 0.000000, -0.000105) 64 Ru ( 0.000000, 0.000000, 0.000042) 65 Ru ( 0.000000, 0.000000, -0.000004) 66 Ru ( 0.000000, 0.000000, -0.000015) 67 Ru ( 0.000000, 0.000000, 0.000010) 68 Ru ( 0.000000, 0.000000, -0.000120) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000001) 71 Ni ( 0.000000, 0.000000, -0.000097) 72 Ni ( 0.000000, 0.000000, 0.000076) 73 O ( 0.000000, 0.000000, -0.000002) 74 O ( 0.000000, 0.000000, -0.000003) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.826974 Potential: -558.651750 External: +0.000000 XC: -395.288617 Entropy (-ST): -0.463303 Local: +24.739405 -------------------------- Free energy: -531.837291 Extrapolated: -531.605639 Dipole-layer corrected work functions: 5.696826, 5.786959 eV Spin contamination: 0.000408 electrons Fermi level: -5.74189 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.81624 0.27188 -5.81627 0.27191 0 344 -5.76305 0.20141 -5.76307 0.20144 0 345 -5.71477 0.12253 -5.71479 0.12257 0 346 -5.69040 0.08771 -5.69042 0.08773 1 343 -5.81906 0.27465 -5.81910 0.27469 1 344 -5.79283 0.24491 -5.79286 0.24494 1 345 -5.74382 0.16987 -5.74383 0.16990 1 346 -5.72852 0.14452 -5.72855 0.14455 No gap Forces in eV/Ang: 0 O -0.00297 0.00530 -0.30295 1 O -0.00072 0.02298 0.54903 2 O -0.45321 0.00010 -0.68882 3 O 0.45200 -0.00221 -0.68660 4 O -0.00034 0.01467 0.01646 5 O 0.01177 0.01566 0.20500 6 O 0.02761 -0.01397 -0.03766 7 O -0.02973 -0.00849 -0.04600 8 O 0.00300 -0.02345 -0.02671 9 O -0.00059 0.00247 0.01146 10 O 0.00885 -0.00966 -0.00963 11 O -0.01330 0.02403 -0.00915 12 O 0.00113 0.00880 0.01350 13 O -0.00940 -0.02527 0.02227 14 O -0.00531 -0.01172 -0.35003 15 O -0.00160 -0.03076 0.53060 16 O -0.43991 -0.00664 -0.69095 17 O 0.44072 -0.00388 -0.69119 18 O 0.00082 0.00436 -0.00144 19 O -0.01547 -0.20162 0.48236 20 O -0.01034 0.00328 -0.04557 21 O 0.01404 -0.00466 -0.04615 22 O 0.00083 0.03923 0.00746 23 O -0.00558 -0.00624 0.00451 24 O 0.02224 -0.01987 0.00437 25 O -0.00859 -0.01778 0.00624 26 O -0.27862 -0.02911 -0.47877 27 O -0.00182 -0.01134 -0.00138 28 O 0.03130 -0.03010 -0.00098 29 O -0.00180 -0.01136 -0.35955 30 O -0.00324 -0.00359 0.61583 31 O -0.44667 0.00594 -0.67442 32 O 0.44718 0.00427 -0.67398 33 O 0.00282 0.00820 -0.01816 34 O -0.02329 0.08841 0.50748 35 O -0.02366 -0.00329 -0.01588 36 O 0.02147 -0.00444 -0.02280 37 O 0.00606 0.04679 -0.01766 38 O -0.00405 0.00175 -0.08427 39 O -0.00095 0.00661 0.00589 40 O 0.00765 -0.03022 0.00291 41 O 0.01678 0.00910 0.05795 42 O 0.00951 0.05589 0.00125 43 O -0.03397 -0.02559 0.00481 44 O -0.00053 0.02697 1.41982 45 O -0.00360 -0.01422 1.43534 46 O 0.00119 -0.00438 1.35195 47 Ru -0.00058 -0.00170 1.67575 48 Ru 0.00077 -0.01238 -2.37554 49 Ru -0.00151 0.01338 0.23336 50 Ru 0.00881 0.11188 -0.32939 51 Ru 0.01310 -0.02657 -0.01822 52 Ru -0.00543 -0.00326 0.01087 53 Ru 0.01522 0.01189 0.01297 54 Ru -0.02337 0.05961 0.06437 55 Ru 0.00041 -0.00014 1.70870 56 Ru 0.00169 0.11701 -2.34240 57 Ru -0.00176 0.00921 0.20671 58 Ru 0.01902 0.00062 -0.37976 59 Ru -0.00302 0.01199 -0.01168 60 Ru -0.00230 0.02115 0.02060 61 Ru 0.01039 0.01846 0.06009 62 Ru 0.00019 0.00525 1.69770 63 Ru 0.00030 -0.10203 -2.34263 64 Ru 0.00586 -0.04128 0.27840 65 Ru 0.01041 -0.07432 -0.36614 66 Ru -0.00882 0.01552 0.00835 67 Ru -0.00520 -0.00860 0.01760 68 Ru 0.00987 0.00556 -0.00282 69 O -0.01639 0.01584 -0.06585 70 O 0.01502 -0.00768 -0.02459 71 Ni -0.00786 -0.04173 0.00714 72 Ni -0.00417 -0.02713 0.00836 73 O -0.01886 -0.00488 0.02107 74 O 0.16101 0.01431 0.46743 75 H 0.01798 0.02105 -0.03611 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.194889 -0.004030 20.170667 ( 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 0.023866 -0.048807 23.373123 ( 0.0000, 0.0000, 0.0000) 9 O 3.188669 -0.022820 22.735300 ( 0.0000, 0.0000, 0.0000) 10 O 1.245978 1.544899 21.418387 ( 0.0000, 0.0000, 0.0000) 11 O 5.147773 1.543053 21.424784 ( 0.0000, 0.0000, 0.0000) 12 O 0.010556 -0.036393 25.734610 ( 0.0000, 0.0000, 0.0000) 13 O 4.448488 1.536737 24.620917 ( 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 3.199334 3.106285 20.165213 ( 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 0.020862 3.035906 23.380622 ( 0.0000, 0.0000, 0.0000) 23 O 3.193740 3.100242 22.762252 ( 0.0000, 0.0000, 0.0000) 24 O 1.245325 4.644289 21.420079 ( 0.0000, 0.0000, 0.0000) 25 O 5.151048 4.645057 21.424208 ( 0.0000, 0.0000, 0.0000) 26 O -0.179928 3.165338 25.891701 ( 0.0000, 0.0000, 0.0000) 27 O 4.416606 4.745196 24.632576 ( 0.0000, 0.0000, 0.0000) 28 O 2.009930 4.729627 24.730708 ( 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 3.198289 6.211078 20.170442 ( 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 0.032394 6.218928 23.342026 ( 0.0000, 0.0000, 0.0000) 38 O 3.193615 6.211687 22.552277 ( 0.0000, 0.0000, 0.0000) 39 O 1.235114 7.775058 21.404263 ( 0.0000, 0.0000, 0.0000) 40 O 5.158217 7.775032 21.411716 ( 0.0000, 0.0000, 0.0000) 41 O -0.004987 6.271130 25.877650 ( 0.0000, 0.0000, 0.0000) 42 O 4.428874 7.741139 24.667366 ( 0.0000, 0.0000, 0.0000) 43 O 2.001555 7.738576 24.704860 ( 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 -0.001628 0.000516 21.410773 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197224 1.552326 21.475675 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.224071 -0.011477 24.887384 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028979 1.506939 24.616851 ( 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 0.001192 3.104996 21.446472 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199194 4.624437 21.445937 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224363 3.229736 24.873910 ( 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 0.000080 6.202220 21.429633 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192911 7.793009 21.448207 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021781 7.674586 24.727182 ( 0.0000, 0.0000, 0.0000) 69 O 3.335157 3.037725 26.553184 ( 0.0000, 0.0000, 0.0000) 70 O 3.234515 0.026656 26.582422 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209303 6.233114 24.514688 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021686 4.698916 24.626103 ( 0.0000, 0.0000, 1.1000) 73 O 1.982038 1.579630 24.701960 ( 0.0000, 0.0000, 0.0000) 74 O 0.442409 3.147599 27.168628 ( 0.0000, 0.0000, 0.0000) 75 H -0.279799 3.509189 27.728096 ( 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 00:47:12 -2.79 +inf -538.435827 3 1 -0.0007 iter: 2 00:48:11 -1.34 -1.65 -640.765897 35 1 -0.0003 iter: 3 00:49:10 -1.73 -1.19 -534.002080 36 1 -0.0002 iter: 4 00:50:08 -2.36 -2.00 -532.067126 4 1 -0.0003 iter: 5 00:51:07 -2.41 -2.36 -531.930590 4 1 -0.0005 iter: 6 00:52:05 -3.52 -2.35 -531.645698 2 1 -0.0005 iter: 7 00:53:03 -3.93 -2.95 -531.627703 2 1 -0.0006 iter: 8 00:54:02 -4.07 -3.17 -531.618395 3 1 -0.0005 iter: 9 00:55:00 -4.62 -3.17 -531.615050 2 1 -0.0006 iter: 10 00:55:59 -4.83 -3.42 -531.613268 2 1 -0.0008 iter: 11 00:56:58 -4.93 -3.44 -531.613188 2 1 -0.0002 iter: 12 00:57:56 -5.19 -3.49 -531.612161 2 1 -0.0002 iter: 13 00:58:55 -5.38 -3.58 -531.613287 2 1 -0.0001 iter: 14 00:59:53 -5.57 -3.48 -531.612074 2 1 -0.0002 iter: 15 01:00:52 -5.84 -3.60 -531.612533 2 1 -0.0000 iter: 16 01:01:50 -5.83 -3.55 -531.611579 2 1 +0.0000 iter: 17 01:02:49 -5.98 -3.67 -531.611601 2 1 -0.0001 iter: 18 01:03:47 -5.93 -3.66 -531.610443 2 1 -0.0001 iter: 19 01:04:46 -5.94 -3.85 -531.610745 2 1 -0.0001 iter: 20 01:05:44 -6.01 -3.86 -531.610254 2 1 -0.0001 iter: 21 01:06:43 -5.95 -4.00 -531.610169 2 1 -0.0001 iter: 22 01:07:41 -6.08 -4.06 -531.609854 2 1 -0.0001 Converged after 22 iterations. Dipole moment: (-58.543910, -40.659619, -0.032328) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000083) 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, 0.000001) 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, 0.000001) 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, -0.000001) 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, 0.000001) 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, 0.000002) 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, -0.000001) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 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, -0.000004) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000013) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, 0.000004) 47 Ru ( 0.000000, 0.000000, -0.000010) 48 Ru ( 0.000000, 0.000000, -0.000018) 49 Ru ( 0.000000, 0.000000, -0.000005) 50 Ru ( 0.000000, 0.000000, 0.000005) 51 Ru ( 0.000000, 0.000000, 0.000007) 52 Ru ( 0.000000, 0.000000, 0.000025) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000003) 55 Ru ( 0.000000, 0.000000, -0.000023) 56 Ru ( 0.000000, 0.000000, 0.000007) 57 Ru ( 0.000000, 0.000000, -0.000006) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000015) 60 Ru ( 0.000000, 0.000000, 0.000019) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000007) 63 Ru ( 0.000000, 0.000000, 0.000018) 64 Ru ( 0.000000, 0.000000, 0.000006) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, -0.000008) 67 Ru ( 0.000000, 0.000000, -0.000004) 68 Ru ( 0.000000, 0.000000, -0.000047) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, -0.000052) 72 Ni ( 0.000000, 0.000000, 0.000052) 73 O ( 0.000000, 0.000000, -0.000001) 74 O ( 0.000000, 0.000000, -0.000001) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.724967 Potential: -558.622853 External: +0.000000 XC: -395.183192 Entropy (-ST): -0.464606 Local: +24.703527 -------------------------- Free energy: -531.842157 Extrapolated: -531.609854 Dipole-layer corrected work functions: 5.697802, 5.795883 eV Spin contamination: 0.000188 electrons Fermi level: -5.74684 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.81931 0.26996 -5.81930 0.26996 0 344 -5.77061 0.20555 -5.77062 0.20556 0 345 -5.72104 0.12458 -5.72104 0.12460 0 346 -5.69607 0.08864 -5.69608 0.08865 1 343 -5.82097 0.27165 -5.82097 0.27165 1 344 -5.80024 0.24807 -5.80024 0.24807 1 345 -5.74647 0.16605 -5.74647 0.16605 1 346 -5.73208 0.14224 -5.73208 0.14225 Gap: 0.024 eV Transition (v -> c): (s=0, k=0, n=344, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00269 0.00414 -0.30029 1 O -0.00079 0.02323 0.54715 2 O -0.46161 0.00015 -0.67991 3 O 0.46043 -0.00213 -0.67766 4 O 0.00208 0.01136 0.00947 5 O 0.00838 0.01567 0.19641 6 O 0.02566 -0.01428 -0.04019 7 O -0.02750 -0.00867 -0.04807 8 O -0.00224 -0.01764 -0.00483 9 O -0.00244 -0.00363 0.02043 10 O -0.00220 -0.00743 0.00018 11 O -0.00078 0.00853 0.00180 12 O 0.00069 0.01044 -0.00872 13 O -0.01606 -0.01421 0.01293 14 O -0.00543 -0.01142 -0.34786 15 O -0.00157 -0.03046 0.52822 16 O -0.44864 -0.00694 -0.68217 17 O 0.44944 -0.00407 -0.68235 18 O -0.00035 0.00333 -0.00586 19 O -0.01356 -0.19958 0.47568 20 O -0.01349 0.00210 -0.04817 21 O 0.01700 -0.00603 -0.04837 22 O 0.00119 0.01553 -0.00755 23 O -0.00316 -0.00850 0.01730 24 O 0.01284 -0.00821 0.00473 25 O -0.00005 -0.00682 0.00687 26 O -0.08711 -0.01754 -0.13170 27 O 0.02537 -0.00175 -0.00049 28 O -0.01132 -0.01391 0.00422 29 O -0.00194 -0.01128 -0.35785 30 O -0.00343 -0.00369 0.61391 31 O -0.45570 0.00602 -0.66547 32 O 0.45618 0.00439 -0.66498 33 O 0.00007 0.00383 -0.01706 34 O -0.01963 0.08261 0.50201 35 O -0.02630 -0.00020 -0.01863 36 O 0.02407 -0.00166 -0.02510 37 O 0.00348 0.03778 -0.00058 38 O -0.00040 0.00359 -0.05609 39 O 0.00660 0.00203 -0.00058 40 O -0.00099 -0.01740 -0.00199 41 O 0.00219 -0.01209 0.03227 42 O -0.00588 0.01839 0.00774 43 O -0.01613 -0.01529 0.00974 44 O -0.00055 0.02756 1.40634 45 O -0.00361 -0.01490 1.42162 46 O 0.00103 -0.00427 1.33721 47 Ru -0.00057 -0.00197 1.69492 48 Ru 0.00072 -0.01256 -2.40247 49 Ru -0.00090 0.01305 0.23768 50 Ru 0.00822 0.11215 -0.33400 51 Ru -0.00679 0.01350 -0.00597 52 Ru -0.00017 -0.00882 0.00443 53 Ru -0.01272 -0.00570 -0.03057 54 Ru 0.00415 -0.00612 -0.00883 55 Ru 0.00035 0.00019 1.72885 56 Ru 0.00173 0.11852 -2.36866 57 Ru -0.00241 0.00773 0.20601 58 Ru 0.02023 0.00002 -0.38506 59 Ru 0.00179 -0.00206 -0.00130 60 Ru -0.00050 0.00998 -0.00217 61 Ru -0.00132 -0.01042 -0.01958 62 Ru 0.00028 0.00522 1.71803 63 Ru 0.00049 -0.10365 -2.36867 64 Ru 0.00543 -0.04094 0.26111 65 Ru 0.00993 -0.07410 -0.37438 66 Ru 0.00215 -0.01427 -0.00556 67 Ru 0.00102 0.00239 -0.00089 68 Ru 0.00043 0.03329 -0.02553 69 O -0.00287 0.00823 -0.00050 70 O 0.00603 -0.00099 0.00649 71 Ni 0.00052 -0.00381 0.00145 72 Ni 0.00451 -0.00678 0.01592 73 O -0.01222 -0.00557 0.01776 74 O 0.05548 0.01330 0.13443 75 H 0.00526 0.00603 -0.02510 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.194988 -0.003584 20.171124 ( 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 0.024030 -0.049855 23.372805 ( 0.0000, 0.0000, 0.0000) 9 O 3.188716 -0.023329 22.735848 ( 0.0000, 0.0000, 0.0000) 10 O 1.245803 1.544524 21.418631 ( 0.0000, 0.0000, 0.0000) 11 O 5.147866 1.543391 21.425006 ( 0.0000, 0.0000, 0.0000) 12 O 0.010427 -0.036176 25.734523 ( 0.0000, 0.0000, 0.0000) 13 O 4.447637 1.536186 24.620940 ( 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 3.199331 3.106159 20.165359 ( 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 0.020793 3.037165 23.380479 ( 0.0000, 0.0000, 0.0000) 23 O 3.193571 3.099710 22.762446 ( 0.0000, 0.0000, 0.0000) 24 O 1.245683 4.644032 21.420187 ( 0.0000, 0.0000, 0.0000) 25 O 5.151122 4.644855 21.424402 ( 0.0000, 0.0000, 0.0000) 26 O -0.180801 3.163817 25.890051 ( 0.0000, 0.0000, 0.0000) 27 O 4.416531 4.744816 24.632352 ( 0.0000, 0.0000, 0.0000) 28 O 2.010049 4.728793 24.730781 ( 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 3.198309 6.211303 20.169661 ( 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 0.032417 6.221194 23.341523 ( 0.0000, 0.0000, 0.0000) 38 O 3.193466 6.211627 22.550983 ( 0.0000, 0.0000, 0.0000) 39 O 1.235274 7.775359 21.403828 ( 0.0000, 0.0000, 0.0000) 40 O 5.158208 7.774339 21.411258 ( 0.0000, 0.0000, 0.0000) 41 O -0.005433 6.270260 25.878589 ( 0.0000, 0.0000, 0.0000) 42 O 4.428330 7.742204 24.668140 ( 0.0000, 0.0000, 0.0000) 43 O 2.001164 7.737914 24.706162 ( 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 -0.001764 0.000226 21.410770 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197210 1.552103 21.476163 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223667 -0.011381 24.887102 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028815 1.507000 24.616907 ( 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 0.001268 3.104888 21.446376 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199280 4.624391 21.445763 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224051 3.229374 24.873767 ( 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 0.000201 6.202342 21.429649 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192939 7.793118 21.448349 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021746 7.674854 24.726946 ( 0.0000, 0.0000, 0.0000) 69 O 3.335099 3.037801 26.553022 ( 0.0000, 0.0000, 0.0000) 70 O 3.234493 0.027231 26.582438 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209188 6.232750 24.514677 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021654 4.698745 24.626278 ( 0.0000, 0.0000, 1.1000) 73 O 1.981333 1.579630 24.702478 ( 0.0000, 0.0000, 0.0000) 74 O 0.444402 3.146315 27.171633 ( 0.0000, 0.0000, 0.0000) 75 H -0.279065 3.507432 27.728209 ( 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 01:10:12 -2.78 +inf -537.392028 2 1 -0.0000 iter: 2 01:11:11 -1.75 -1.78 -585.641255 4 1 -0.0000 iter: 3 01:12:09 -2.04 -1.32 -531.671325 4 1 -0.0001 iter: 4 01:13:07 -2.94 -2.79 -531.644247 3 1 -0.0001 iter: 5 01:14:05 -3.36 -2.99 -531.625347 2 1 -0.0001 iter: 6 01:15:04 -4.11 -3.19 -531.674668 3 1 -0.0001 iter: 7 01:16:02 -4.15 -2.67 -531.615661 3 1 -0.0001 iter: 8 01:17:00 -4.60 -3.41 -531.613919 2 1 -0.0001 iter: 9 01:17:58 -4.85 -3.52 -531.612771 2 1 -0.0001 iter: 10 01:18:56 -5.02 -3.61 -531.612937 2 1 -0.0001 iter: 11 01:19:55 -5.60 -3.71 -531.613468 2 1 -0.0001 iter: 12 01:20:53 -5.56 -3.33 -531.612831 2 1 -0.0001 iter: 13 01:21:51 -5.91 -3.76 -531.612697 2 1 -0.0001 iter: 14 01:22:49 -6.11 -3.82 -531.612355 2 1 -0.0001 iter: 15 01:23:47 -6.08 -3.94 -531.612161 2 1 -0.0001 iter: 16 01:24:46 -6.31 -4.03 -531.611978 2 1 -0.0000 Converged after 16 iterations. Dipole moment: (-58.449851, -40.606715, -0.035332) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000038) 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, 0.000001) 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, -0.000001) 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, 0.000001) 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, 0.000001) 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, -0.000002) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000009) 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, -0.000000) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, -0.000003) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, 0.000005) 52 Ru ( 0.000000, 0.000000, 0.000014) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000002) 55 Ru ( 0.000000, 0.000000, -0.000007) 56 Ru ( 0.000000, 0.000000, 0.000004) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000010) 60 Ru ( 0.000000, 0.000000, 0.000015) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, 0.000008) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000004) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 Ru ( 0.000000, 0.000000, -0.000026) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, -0.000036) 72 Ni ( 0.000000, 0.000000, 0.000023) 73 O ( 0.000000, 0.000000, -0.000001) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +398.193611 Potential: -559.097830 External: +0.000000 XC: -395.183445 Entropy (-ST): -0.462536 Local: +24.706954 -------------------------- Free energy: -531.843246 Extrapolated: -531.611978 Dipole-layer corrected work functions: 5.699608, 5.806803 eV Spin contamination: 0.000099 electrons Fermi level: -5.75321 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82704 0.27136 -5.82704 0.27136 0 344 -5.77630 0.20449 -5.77630 0.20449 0 345 -5.72633 0.12292 -5.72633 0.12292 0 346 -5.70171 0.08770 -5.70171 0.08770 1 343 -5.82930 0.27360 -5.82930 0.27360 1 344 -5.80524 0.24632 -5.80524 0.24633 1 345 -5.75463 0.16904 -5.75463 0.16904 1 346 -5.73904 0.14322 -5.73904 0.14322 No gap Forces in eV/Ang: 0 O -0.00260 0.00339 -0.29841 1 O -0.00080 0.02345 0.55573 2 O -0.45632 0.00016 -0.68841 3 O 0.45512 -0.00221 -0.68637 4 O 0.00231 0.01480 0.01834 5 O 0.00734 0.01666 0.20358 6 O 0.02701 -0.01437 -0.03638 7 O -0.02863 -0.00877 -0.04439 8 O -0.00075 -0.04293 -0.01447 9 O -0.00319 -0.00632 0.02218 10 O -0.00130 -0.01120 0.00325 11 O -0.00295 0.01077 0.00360 12 O -0.00208 0.01292 -0.00607 13 O -0.01462 -0.01880 -0.00059 14 O -0.00542 -0.01080 -0.34658 15 O -0.00158 -0.03038 0.53676 16 O -0.44299 -0.00683 -0.69072 17 O 0.44379 -0.00412 -0.69085 18 O -0.00038 0.00371 0.00354 19 O -0.01291 -0.20293 0.48492 20 O -0.01158 0.00205 -0.04442 21 O 0.01492 -0.00595 -0.04477 22 O 0.00271 0.04016 0.00457 23 O -0.00268 -0.01523 0.01294 24 O 0.01533 -0.01165 0.00373 25 O 0.00190 -0.00860 0.00573 26 O -0.10828 -0.03125 -0.25528 27 O 0.01079 0.00409 -0.00198 28 O 0.00283 -0.01115 -0.00108 29 O -0.00163 -0.01261 -0.35582 30 O -0.00338 -0.00369 0.61829 31 O -0.44977 0.00589 -0.67439 32 O 0.45023 0.00432 -0.67396 33 O 0.00091 0.00376 -0.02099 34 O -0.01949 0.08236 0.50890 35 O -0.02435 0.00008 -0.01552 36 O 0.02231 -0.00153 -0.02202 37 O 0.00052 0.06898 0.00385 38 O -0.00039 -0.00014 -0.04601 39 O 0.00195 0.00842 -0.00352 40 O 0.00431 -0.02213 -0.00497 41 O 0.00040 -0.00553 0.01670 42 O -0.00652 0.01888 0.00789 43 O -0.02743 -0.02777 0.00908 44 O -0.00055 0.02815 1.41823 45 O -0.00337 -0.01576 1.43305 46 O 0.00103 -0.00424 1.35152 47 Ru -0.00064 -0.00211 1.66710 48 Ru 0.00073 -0.01175 -2.38547 49 Ru -0.00068 0.01618 0.24787 50 Ru 0.00789 0.11176 -0.32178 51 Ru 0.00474 0.00905 -0.01225 52 Ru -0.00145 -0.00106 -0.00247 53 Ru 0.00183 -0.01268 0.01730 54 Ru -0.00407 0.01934 0.01476 55 Ru 0.00043 0.00037 1.70110 56 Ru 0.00165 0.11829 -2.35182 57 Ru -0.00234 0.00568 0.21592 58 Ru 0.01993 0.00029 -0.37444 59 Ru -0.00047 0.01083 -0.00067 60 Ru -0.00243 0.00565 0.00530 61 Ru 0.00054 0.00687 0.01938 62 Ru 0.00024 0.00523 1.68948 63 Ru 0.00061 -0.10436 -2.35209 64 Ru 0.00568 -0.04053 0.27170 65 Ru 0.00962 -0.07393 -0.36240 66 Ru -0.00223 -0.01044 -0.00192 67 Ru -0.00077 -0.00310 -0.00501 68 Ru 0.00026 -0.00346 0.01834 69 O -0.00701 0.00710 -0.01753 70 O 0.00422 0.00392 -0.01303 71 Ni -0.00302 -0.00602 0.00734 72 Ni 0.00005 -0.00703 0.00931 73 O -0.02588 0.00039 0.00668 74 O 0.11297 -0.01975 0.25094 75 H -0.01617 0.01604 0.00760 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195144 -0.002673 20.171999 ( 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 0.024086 -0.052243 23.372071 ( 0.0000, 0.0000, 0.0000) 9 O 3.188608 -0.023855 22.736835 ( 0.0000, 0.0000, 0.0000) 10 O 1.245591 1.543958 21.419004 ( 0.0000, 0.0000, 0.0000) 11 O 5.147792 1.544291 21.425354 ( 0.0000, 0.0000, 0.0000) 12 O 0.010243 -0.035764 25.734278 ( 0.0000, 0.0000, 0.0000) 13 O 4.445862 1.534964 24.620919 ( 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 3.199338 3.106204 20.165644 ( 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 0.020698 3.039899 23.380629 ( 0.0000, 0.0000, 0.0000) 23 O 3.193322 3.098515 22.762880 ( 0.0000, 0.0000, 0.0000) 24 O 1.246722 4.643260 21.420402 ( 0.0000, 0.0000, 0.0000) 25 O 5.151103 4.644260 21.424741 ( 0.0000, 0.0000, 0.0000) 26 O -0.183741 3.160442 25.883119 ( 0.0000, 0.0000, 0.0000) 27 O 4.416794 4.744637 24.631783 ( 0.0000, 0.0000, 0.0000) 28 O 2.010238 4.727573 24.730641 ( 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 3.198372 6.211475 20.167982 ( 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 0.032366 6.225215 23.341084 ( 0.0000, 0.0000, 0.0000) 38 O 3.193370 6.211545 22.548815 ( 0.0000, 0.0000, 0.0000) 39 O 1.235081 7.775852 21.403505 ( 0.0000, 0.0000, 0.0000) 40 O 5.158693 7.772803 21.410817 ( 0.0000, 0.0000, 0.0000) 41 O -0.006301 6.268909 25.880118 ( 0.0000, 0.0000, 0.0000) 42 O 4.427553 7.743964 24.669147 ( 0.0000, 0.0000, 0.0000) 43 O 1.999726 7.736514 24.707662 ( 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 -0.001787 0.000623 21.410749 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197145 1.552173 21.476388 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223502 -0.011943 24.886381 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028926 1.506796 24.616965 ( 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 0.001331 3.104956 21.446953 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199312 4.624331 21.445933 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223817 3.229507 24.873715 ( 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 0.000269 6.201553 21.429829 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192963 7.793166 21.448286 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021649 7.674329 24.726626 ( 0.0000, 0.0000, 0.0000) 69 O 3.334825 3.038238 26.552183 ( 0.0000, 0.0000, 0.0000) 70 O 3.234549 0.027826 26.581245 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209075 6.232528 24.515341 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021637 4.698499 24.626698 ( 0.0000, 0.0000, 1.1000) 73 O 1.980110 1.579666 24.702917 ( 0.0000, 0.0000, 0.0000) 74 O 0.447714 3.144072 27.179619 ( 0.0000, 0.0000, 0.0000) 75 H -0.279689 3.506842 27.729792 ( 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 01:27:18 -3.22 +inf -531.799698 3 1 -0.0001 iter: 2 01:28:18 -2.93 -2.43 -534.897133 3 1 -0.0000 iter: 3 01:29:17 -3.15 -1.93 -531.652919 3 1 -0.0001 iter: 4 01:30:16 -3.73 -2.86 -531.620717 2 1 -0.0001 iter: 5 01:31:16 -4.28 -3.32 -531.617339 2 1 -0.0001 iter: 6 01:32:15 -4.36 -3.47 -531.613531 2 1 -0.0001 iter: 7 01:33:14 -4.81 -3.31 -531.634069 2 1 -0.0001 iter: 8 01:34:13 -4.75 -2.96 -531.611605 2 1 -0.0001 iter: 9 01:35:13 -5.07 -3.70 -531.611839 2 1 -0.0001 iter: 10 01:36:12 -5.30 -3.82 -531.611598 2 1 -0.0001 iter: 11 01:37:12 -5.61 -3.90 -531.612094 2 1 -0.0001 iter: 12 01:38:11 -5.90 -3.72 -531.611070 2 1 -0.0001 iter: 13 01:39:10 -5.98 -3.80 -531.611187 2 1 -0.0000 iter: 14 01:40:10 -5.64 -4.00 -531.610916 2 1 -0.0000 iter: 15 01:41:09 -5.74 -3.97 -531.611156 2 1 -0.0000 iter: 16 01:42:08 -6.04 -4.06 -531.610763 2 1 -0.0000 Converged after 16 iterations. Dipole moment: (-58.242411, -40.489209, -0.040369) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000032) 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, 0.000001) 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, -0.000001) 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, 0.000001) 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, 0.000001) 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, 0.000001) 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, -0.000002) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000012) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000002) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, 0.000005) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, 0.000007) 52 Ru ( 0.000000, 0.000000, 0.000012) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000003) 55 Ru ( 0.000000, 0.000000, -0.000005) 56 Ru ( 0.000000, 0.000000, 0.000007) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000009) 60 Ru ( 0.000000, 0.000000, 0.000014) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, 0.000012) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000004) 67 Ru ( 0.000000, 0.000000, 0.000004) 68 Ru ( 0.000000, 0.000000, -0.000041) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, -0.000045) 72 Ni ( 0.000000, 0.000000, 0.000034) 73 O ( 0.000000, 0.000000, -0.000001) 74 O ( 0.000000, 0.000000, -0.000001) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.019006 Potential: -558.099786 External: +0.000000 XC: -394.981990 Entropy (-ST): -0.463715 Local: +24.683864 -------------------------- Free energy: -531.842621 Extrapolated: -531.610763 Dipole-layer corrected work functions: 5.701863, 5.824339 eV Spin contamination: 0.000133 electrons Fermi level: -5.76310 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83531 0.26970 -5.83531 0.26970 0 344 -5.78827 0.20775 -5.78827 0.20776 0 345 -5.73698 0.12410 -5.73699 0.12411 0 346 -5.71244 0.08878 -5.71244 0.08878 1 343 -5.83686 0.27128 -5.83685 0.27127 1 344 -5.81689 0.24856 -5.81689 0.24857 1 345 -5.76297 0.16645 -5.76297 0.16645 1 346 -5.74791 0.14155 -5.74791 0.14154 Gap: 0.025 eV Transition (v -> c): (s=0, k=0, n=344, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00241 0.00165 -0.30604 1 O -0.00091 0.02350 0.55256 2 O -0.45562 0.00007 -0.69398 3 O 0.45447 -0.00229 -0.69203 4 O 0.00277 0.00574 -0.00408 5 O 0.00565 0.02092 0.19712 6 O 0.02844 -0.01487 -0.04211 7 O -0.02980 -0.00942 -0.04982 8 O -0.00124 -0.02108 -0.00472 9 O -0.00122 -0.00588 0.01037 10 O 0.00088 -0.00150 0.00220 11 O -0.00157 -0.00160 0.00240 12 O -0.00271 0.00691 -0.01474 13 O 0.02212 -0.01483 -0.00634 14 O -0.00636 -0.01131 -0.35531 15 O -0.00163 -0.02994 0.53356 16 O -0.44219 -0.00707 -0.69667 17 O 0.44298 -0.00435 -0.69685 18 O -0.00004 -0.00194 -0.00812 19 O -0.01189 -0.20224 0.47787 20 O -0.01135 0.00100 -0.05099 21 O 0.01458 -0.00723 -0.05137 22 O 0.00491 -0.00160 -0.01988 23 O -0.00145 0.00314 0.01551 24 O -0.00115 0.00206 0.00042 25 O 0.00390 0.00473 0.00072 26 O 0.05431 0.00050 0.15587 27 O 0.00362 0.01680 -0.00444 28 O -0.00074 0.01759 -0.00474 29 O -0.00170 -0.01029 -0.36302 30 O -0.00353 -0.00391 0.61628 31 O -0.44922 0.00613 -0.67986 32 O 0.44965 0.00460 -0.67949 33 O -0.00121 0.00510 0.00081 34 O -0.01726 0.07421 0.50423 35 O -0.02413 0.00273 -0.02103 36 O 0.02214 0.00104 -0.02730 37 O 0.00152 0.01640 0.00743 38 O -0.00118 -0.00524 -0.01672 39 O 0.01412 0.00247 -0.01101 40 O -0.01219 -0.00457 -0.01310 41 O -0.00907 0.00925 -0.01355 42 O 0.00343 -0.02029 0.00474 43 O -0.01098 -0.01247 0.00941 44 O -0.00043 0.02929 1.39671 45 O -0.00329 -0.01701 1.41126 46 O 0.00109 -0.00430 1.32966 47 Ru -0.00070 -0.00265 1.67234 48 Ru 0.00069 -0.01233 -2.41632 49 Ru -0.00025 0.01593 0.24300 50 Ru 0.00742 0.11348 -0.33559 51 Ru -0.00921 -0.02563 -0.01895 52 Ru -0.00217 -0.01010 -0.00312 53 Ru -0.02873 0.00318 0.00707 54 Ru -0.01463 0.00772 -0.00648 55 Ru 0.00044 0.00085 1.70609 56 Ru 0.00157 0.12017 -2.38268 57 Ru -0.00269 0.00637 0.20757 58 Ru 0.02111 -0.00117 -0.38993 59 Ru 0.00589 0.00424 -0.01622 60 Ru 0.00415 -0.00390 -0.02988 61 Ru -0.01407 -0.01826 -0.02937 62 Ru 0.00030 0.00534 1.69486 63 Ru 0.00064 -0.10581 -2.38232 64 Ru 0.00584 -0.04007 0.24732 65 Ru 0.00919 -0.07349 -0.37556 66 Ru 0.00914 0.01314 -0.01482 67 Ru 0.00168 0.00460 -0.03088 68 Ru -0.00761 0.03335 0.03464 69 O 0.00067 0.00510 0.01547 70 O -0.00698 0.00142 0.00108 71 Ni -0.00574 -0.00340 -0.00576 72 Ni 0.00314 0.00723 0.00137 73 O -0.01532 -0.00894 0.00385 74 O -0.00472 -0.02061 -0.13884 75 H -0.01697 0.01594 -0.01048 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195158 -0.002797 20.171735 ( 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 0.024153 -0.051674 23.372080 ( 0.0000, 0.0000, 0.0000) 9 O 3.188636 -0.023780 22.736506 ( 0.0000, 0.0000, 0.0000) 10 O 1.245616 1.544069 21.418919 ( 0.0000, 0.0000, 0.0000) 11 O 5.147807 1.544106 21.425275 ( 0.0000, 0.0000, 0.0000) 12 O 0.010222 -0.035840 25.734484 ( 0.0000, 0.0000, 0.0000) 13 O 4.446450 1.535066 24.620839 ( 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 3.199328 3.106117 20.165489 ( 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 0.020814 3.039331 23.380355 ( 0.0000, 0.0000, 0.0000) 23 O 3.193359 3.098749 22.762874 ( 0.0000, 0.0000, 0.0000) 24 O 1.246473 4.643479 21.420351 ( 0.0000, 0.0000, 0.0000) 25 O 5.151165 4.644467 21.424670 ( 0.0000, 0.0000, 0.0000) 26 O -0.182823 3.161193 25.885290 ( 0.0000, 0.0000, 0.0000) 27 O 4.416764 4.744653 24.631904 ( 0.0000, 0.0000, 0.0000) 28 O 2.010210 4.727816 24.730670 ( 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 3.198341 6.211479 20.168385 ( 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 0.032412 6.224511 23.341248 ( 0.0000, 0.0000, 0.0000) 38 O 3.193367 6.211528 22.549142 ( 0.0000, 0.0000, 0.0000) 39 O 1.235331 7.775766 21.403391 ( 0.0000, 0.0000, 0.0000) 40 O 5.158427 7.773066 21.410727 ( 0.0000, 0.0000, 0.0000) 41 O -0.006143 6.269464 25.879763 ( 0.0000, 0.0000, 0.0000) 42 O 4.427735 7.743701 24.668985 ( 0.0000, 0.0000, 0.0000) 43 O 1.999952 7.736854 24.707462 ( 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 -0.001847 -0.000095 21.410442 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197121 1.551950 21.476473 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223262 -0.011454 24.886700 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028601 1.507273 24.617207 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001386 3.105029 21.446563 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199351 4.624277 21.445540 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223633 3.229190 24.873681 ( 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 0.000325 6.202151 21.429619 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192947 7.793218 21.448058 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021631 7.674677 24.726977 ( 0.0000, 0.0000, 0.0000) 69 O 3.334840 3.038183 26.552307 ( 0.0000, 0.0000, 0.0000) 70 O 3.234506 0.027779 26.581637 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209009 6.232281 24.515074 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021640 4.698507 24.626520 ( 0.0000, 0.0000, 1.1000) 73 O 1.980203 1.579475 24.702900 ( 0.0000, 0.0000, 0.0000) 74 O 0.447356 3.144273 27.177499 ( 0.0000, 0.0000, 0.0000) 75 H -0.279412 3.507004 27.728933 ( 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 01:44:39 -2.63 +inf -540.199905 3 1 -0.0000 iter: 2 01:45:37 -1.54 -1.68 -609.902147 35 1 -0.0000 iter: 3 01:46:36 -1.91 -1.28 -531.803143 37 1 -0.0000 iter: 4 01:47:34 -2.59 -2.48 -531.667814 3 1 -0.0000 iter: 5 01:48:32 -3.22 -2.81 -531.639259 2 1 -0.0000 iter: 6 01:49:31 -3.81 -3.02 -531.625225 2 1 -0.0000 iter: 7 01:50:29 -4.17 -3.04 -531.619414 2 1 -0.0000 iter: 8 01:51:27 -4.67 -3.34 -531.614972 2 1 -0.0000 iter: 9 01:52:25 -4.86 -3.41 -531.613777 2 1 -0.0000 iter: 10 01:53:23 -5.29 -3.55 -531.612968 2 1 -0.0000 iter: 11 01:54:22 -5.39 -3.61 -531.614008 2 1 -0.0001 iter: 12 01:55:20 -5.60 -3.56 -531.612553 2 1 -0.0001 iter: 13 01:56:18 -5.79 -3.76 -531.612782 2 1 -0.0001 iter: 14 01:57:17 -5.98 -3.78 -531.612475 2 1 -0.0001 iter: 15 01:58:15 -6.49 -3.88 -531.612736 2 1 -0.0001 iter: 16 01:59:13 -6.56 -3.86 -531.612251 2 1 -0.0000 iter: 17 02:00:11 -6.46 -3.96 -531.612347 2 1 -0.0001 iter: 18 02:01:10 -6.48 -4.04 -531.612132 2 1 -0.0001 Converged after 18 iterations. Dipole moment: (-58.288403, -40.512599, -0.040068) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000063) 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, 0.000001) 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, -0.000001) 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, 0.000001) 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, 0.000001) 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, -0.000002) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000010) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 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, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000004) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, 0.000005) 52 Ru ( 0.000000, 0.000000, 0.000009) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000002) 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, -0.000007) 60 Ru ( 0.000000, 0.000000, 0.000012) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, -0.000003) 63 Ru ( 0.000000, 0.000000, 0.000005) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 Ru ( 0.000000, 0.000000, -0.000029) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000002) 71 Ni ( 0.000000, 0.000000, -0.000049) 72 Ni ( 0.000000, 0.000000, 0.000013) 73 O ( 0.000000, 0.000000, -0.000000) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +398.073085 Potential: -559.120554 External: +0.000000 XC: -395.058790 Entropy (-ST): -0.462393 Local: +24.725323 -------------------------- Free energy: -531.843328 Extrapolated: -531.612132 Dipole-layer corrected work functions: 5.699211, 5.820774 eV Spin contamination: 0.000080 electrons Fermi level: -5.75999 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83348 0.27101 -5.83348 0.27101 0 344 -5.78400 0.20593 -5.78400 0.20594 0 345 -5.73306 0.12283 -5.73306 0.12283 0 346 -5.70864 0.08788 -5.70864 0.08788 1 343 -5.83554 0.27307 -5.83554 0.27307 1 344 -5.81251 0.24695 -5.81252 0.24696 1 345 -5.76105 0.16842 -5.76105 0.16842 1 346 -5.74556 0.14277 -5.74556 0.14277 No gap Forces in eV/Ang: 0 O -0.00256 0.00295 -0.29853 1 O -0.00096 0.02344 0.55265 2 O -0.45932 0.00012 -0.68658 3 O 0.45817 -0.00220 -0.68459 4 O -0.00016 -0.00219 -0.00571 5 O 0.00747 0.01794 0.20158 6 O 0.02677 -0.01427 -0.03837 7 O -0.02818 -0.00904 -0.04603 8 O 0.00043 0.01149 0.00873 9 O -0.00095 0.00507 -0.00692 10 O 0.00381 0.00373 -0.00155 11 O -0.00049 -0.00755 -0.00164 12 O -0.00191 -0.00696 -0.01351 13 O 0.03394 0.00930 0.00358 14 O -0.00552 -0.01020 -0.34686 15 O -0.00154 -0.03005 0.53409 16 O -0.44597 -0.00701 -0.68920 17 O 0.44679 -0.00431 -0.68929 18 O -0.00014 0.00130 -0.00246 19 O -0.01298 -0.20308 0.48578 20 O -0.01165 0.00162 -0.04573 21 O 0.01494 -0.00658 -0.04625 22 O 0.00534 -0.01555 0.01687 23 O 0.00022 0.00679 0.00362 24 O -0.00963 0.00379 0.00052 25 O 0.00058 0.00448 0.00017 26 O 0.08757 0.01202 0.19591 27 O 0.00207 0.00718 -0.00075 28 O -0.00335 0.02344 -0.01027 29 O -0.00170 -0.01314 -0.35568 30 O -0.00351 -0.00370 0.61606 31 O -0.45281 0.00598 -0.67264 32 O 0.45322 0.00443 -0.67225 33 O -0.00034 0.00051 0.02429 34 O -0.01894 0.07899 0.50808 35 O -0.02503 0.00118 -0.01673 36 O 0.02302 -0.00018 -0.02297 37 O 0.00097 -0.02419 0.01986 38 O 0.00025 -0.00159 0.02007 39 O 0.00273 -0.00248 0.00120 40 O -0.00285 0.00780 0.00054 41 O 0.00122 0.03407 -0.03206 42 O 0.01445 -0.03515 -0.00492 43 O 0.00361 0.00103 -0.00459 44 O -0.00050 0.02836 1.41386 45 O -0.00332 -0.01636 1.42877 46 O 0.00101 -0.00413 1.34680 47 Ru -0.00064 -0.00235 1.67016 48 Ru 0.00072 -0.01151 -2.39097 49 Ru -0.00064 0.01794 0.24714 50 Ru 0.00776 0.11214 -0.32371 51 Ru -0.00063 0.00783 -0.00675 52 Ru -0.00182 0.00071 0.00027 53 Ru -0.01042 -0.01335 0.01538 54 Ru -0.01445 0.01445 -0.00804 55 Ru 0.00040 0.00074 1.70432 56 Ru 0.00158 0.11894 -2.35761 57 Ru -0.00250 0.00489 0.21261 58 Ru 0.02028 0.00058 -0.37741 59 Ru 0.00193 0.00707 -0.00047 60 Ru 0.00239 -0.00089 -0.00075 61 Ru 0.00756 -0.00418 0.00686 62 Ru 0.00029 0.00524 1.69285 63 Ru 0.00071 -0.10528 -2.35785 64 Ru 0.00601 -0.04055 0.25938 65 Ru 0.00935 -0.07348 -0.36655 66 Ru 0.00336 -0.01139 0.00020 67 Ru 0.00092 -0.00274 -0.00646 68 Ru -0.00586 -0.00545 0.04353 69 O -0.00211 -0.00366 0.00434 70 O -0.00171 -0.00164 0.00494 71 Ni -0.00284 0.00286 0.00046 72 Ni -0.00348 0.00388 -0.00273 73 O 0.01189 -0.00690 0.00440 74 O -0.08210 0.00775 -0.18908 75 H -0.01788 0.02203 -0.01330 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195396 -0.002818 20.170806 ( 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 0.024747 -0.050189 23.371436 ( 0.0000, 0.0000, 0.0000) 9 O 3.188723 -0.023925 22.735146 ( 0.0000, 0.0000, 0.0000) 10 O 1.245483 1.544184 21.418695 ( 0.0000, 0.0000, 0.0000) 11 O 5.147951 1.543674 21.425061 ( 0.0000, 0.0000, 0.0000) 12 O 0.009921 -0.035729 25.735876 ( 0.0000, 0.0000, 0.0000) 13 O 4.448317 1.534489 24.620357 ( 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 3.199274 3.105483 20.164731 ( 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 0.021402 3.038216 23.378570 ( 0.0000, 0.0000, 0.0000) 23 O 3.193415 3.099166 22.763015 ( 0.0000, 0.0000, 0.0000) 24 O 1.245737 4.644282 21.420207 ( 0.0000, 0.0000, 0.0000) 25 O 5.151610 4.645354 21.424494 ( 0.0000, 0.0000, 0.0000) 26 O -0.179702 3.162717 25.893230 ( 0.0000, 0.0000, 0.0000) 27 O 4.416733 4.744308 24.632138 ( 0.0000, 0.0000, 0.0000) 28 O 2.010128 4.727888 24.730784 ( 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 3.198201 6.211619 20.169353 ( 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 0.032715 6.223705 23.341808 ( 0.0000, 0.0000, 0.0000) 38 O 3.193226 6.211390 22.549276 ( 0.0000, 0.0000, 0.0000) 39 O 1.236834 7.775682 21.402272 ( 0.0000, 0.0000, 0.0000) 40 O 5.157138 7.773352 21.409685 ( 0.0000, 0.0000, 0.0000) 41 O -0.005901 6.271579 25.879076 ( 0.0000, 0.0000, 0.0000) 42 O 4.427986 7.743921 24.669014 ( 0.0000, 0.0000, 0.0000) 43 O 2.000261 7.737798 24.707826 ( 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 -0.002285 -0.004388 21.408574 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196939 1.550471 21.477299 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.221543 -0.008894 24.888172 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026687 1.510079 24.618829 ( 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 0.001767 3.105479 21.444594 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199629 4.623839 21.443097 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222183 3.227010 24.873475 ( 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 0.000754 6.205435 21.428620 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192876 7.793596 21.446648 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021433 7.676531 24.728979 ( 0.0000, 0.0000, 0.0000) 69 O 3.334781 3.038109 26.552411 ( 0.0000, 0.0000, 0.0000) 70 O 3.234299 0.028149 26.583358 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208521 6.230342 24.513861 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021621 4.698027 24.625762 ( 0.0000, 0.0000, 1.1000) 73 O 1.979600 1.578293 24.703322 ( 0.0000, 0.0000, 0.0000) 74 O 0.448512 3.143449 27.171327 ( 0.0000, 0.0000, 0.0000) 75 H -0.277541 3.506403 27.724654 ( 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 02:03:40 -2.99 +inf -531.915561 3 1 -0.0001 iter: 2 02:04:39 -2.79 -2.39 -536.871426 3 1 -0.0001 iter: 3 02:05:37 -3.00 -1.70 -531.617442 3 1 -0.0001 iter: 4 02:06:36 -3.81 -3.16 -531.614802 3 1 -0.0001 iter: 5 02:07:34 -4.30 -3.36 -531.613365 2 1 -0.0001 iter: 6 02:08:33 -4.69 -3.48 -531.611352 3 1 -0.0001 iter: 7 02:09:31 -4.83 -3.53 -531.614636 2 1 -0.0001 iter: 8 02:10:30 -5.43 -3.37 -531.610737 2 1 -0.0001 iter: 9 02:11:28 -5.36 -3.56 -531.610386 2 1 -0.0001 iter: 10 02:12:27 -5.50 -3.72 -531.610392 2 1 -0.0001 iter: 11 02:13:26 -5.83 -3.82 -531.610297 2 1 -0.0001 iter: 12 02:14:24 -5.78 -3.90 -531.610128 2 1 -0.0002 iter: 13 02:15:22 -5.68 -3.95 -531.610228 2 1 -0.0002 iter: 14 02:16:21 -6.25 -3.96 -531.609757 2 1 -0.0002 iter: 15 02:17:20 -6.05 -3.85 -531.610539 2 1 -0.0002 iter: 16 02:18:18 -6.07 -3.85 -531.610246 2 1 -0.0002 iter: 17 02:19:17 -6.22 -3.99 -531.610174 2 1 -0.0003 iter: 18 02:20:15 -6.27 -4.10 -531.609709 2 1 -0.0002 Converged after 18 iterations. Dipole moment: (-58.379847, -40.560970, -0.033521) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000119) 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, 0.000001) 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, -0.000002) 13 O ( 0.000000, 0.000000, -0.000001) 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, 0.000001) 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, -0.000000) 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, -0.000002) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000010) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 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, -0.000003) 48 Ru ( 0.000000, 0.000000, -0.000013) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, 0.000005) 52 Ru ( 0.000000, 0.000000, 0.000008) 53 Ru ( 0.000000, 0.000000, -0.000003) 54 Ru ( 0.000000, 0.000000, -0.000002) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000007) 60 Ru ( 0.000000, 0.000000, 0.000011) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000004) 63 Ru ( 0.000000, 0.000000, 0.000005) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000002) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 Ru ( 0.000000, 0.000000, -0.000032) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000002) 71 Ni ( 0.000000, 0.000000, -0.000049) 72 Ni ( 0.000000, 0.000000, 0.000005) 73 O ( 0.000000, 0.000000, -0.000000) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.351164 Potential: -558.340066 External: +0.000000 XC: -395.126072 Entropy (-ST): -0.463486 Local: +24.737008 -------------------------- Free energy: -531.841452 Extrapolated: -531.609709 Dipole-layer corrected work functions: 5.700661, 5.802360 eV Spin contamination: 0.000058 electrons Fermi level: -5.75151 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.82418 0.27017 -5.82418 0.27017 0 344 -5.77588 0.20650 -5.77589 0.20651 0 345 -5.72495 0.12341 -5.72496 0.12342 0 346 -5.70016 0.08789 -5.70017 0.08790 1 343 -5.82604 0.27206 -5.82605 0.27206 1 344 -5.80446 0.24750 -5.80447 0.24751 1 345 -5.75191 0.16733 -5.75191 0.16734 1 346 -5.73684 0.14239 -5.73684 0.14240 No gap Forces in eV/Ang: 0 O -0.00220 0.00434 -0.30249 1 O -0.00111 0.02358 0.55489 2 O -0.45556 -0.00014 -0.69077 3 O 0.45438 -0.00248 -0.68860 4 O -0.00185 0.00024 -0.00593 5 O 0.00638 0.00537 0.18878 6 O 0.02938 -0.01371 -0.04157 7 O -0.03101 -0.00850 -0.04895 8 O -0.01028 -0.01384 0.01746 9 O -0.00929 -0.00197 0.03382 10 O -0.00832 -0.03104 -0.01636 11 O 0.00900 -0.02189 -0.01482 12 O -0.00291 0.03565 -0.01844 13 O -0.04694 0.03689 0.02987 14 O -0.00578 -0.01098 -0.34851 15 O -0.00151 -0.02976 0.53313 16 O -0.44234 -0.00692 -0.69352 17 O 0.44307 -0.00411 -0.69351 18 O -0.00043 -0.00033 0.00912 19 O -0.01286 -0.20055 0.47213 20 O -0.01086 0.00228 -0.04553 21 O 0.01398 -0.00596 -0.04620 22 O -0.00181 0.00695 0.05440 23 O -0.00642 -0.01094 -0.00819 24 O 0.01407 0.00970 -0.01308 25 O 0.00280 0.00858 -0.01164 26 O -0.15240 -0.01785 -0.32953 27 O 0.00147 -0.02855 0.00974 28 O -0.02335 -0.01245 0.00056 29 O -0.00196 -0.01359 -0.36038 30 O -0.00335 -0.00340 0.61650 31 O -0.44914 0.00604 -0.67723 32 O 0.44954 0.00442 -0.67667 33 O 0.00093 -0.00256 -0.02685 34 O -0.01768 0.08887 0.50008 35 O -0.02268 -0.00026 -0.01570 36 O 0.02070 -0.00148 -0.02182 37 O 0.00192 0.03651 -0.00924 38 O 0.00112 -0.00497 -0.04307 39 O -0.02195 -0.00697 0.00297 40 O 0.01752 -0.01439 0.00983 41 O 0.00371 -0.00655 0.01119 42 O -0.02023 -0.01298 0.00482 43 O -0.00492 -0.00607 -0.00003 44 O -0.00077 0.02844 1.40434 45 O -0.00370 -0.01598 1.41941 46 O 0.00085 -0.00452 1.33642 47 Ru -0.00052 -0.00189 1.67570 48 Ru 0.00101 -0.01239 -2.40586 49 Ru 0.00009 0.01952 0.23288 50 Ru 0.00816 0.11406 -0.33654 51 Ru 0.01812 0.18831 0.03753 52 Ru 0.00491 0.04659 -0.02481 53 Ru 0.04071 -0.10912 -0.00684 54 Ru 0.02812 -0.04670 -0.04630 55 Ru 0.00040 0.00074 1.70859 56 Ru 0.00193 0.11961 -2.37085 57 Ru -0.00259 0.00048 0.20171 58 Ru 0.01924 0.00104 -0.38931 59 Ru -0.01088 -0.01480 0.02524 60 Ru -0.00381 0.01406 0.05367 61 Ru 0.04962 0.05693 -0.02732 62 Ru 0.00030 0.00483 1.69776 63 Ru 0.00101 -0.10503 -2.37068 64 Ru 0.00554 -0.03998 0.25995 65 Ru 0.00947 -0.07439 -0.38325 66 Ru -0.00989 -0.12111 0.03451 67 Ru 0.00647 -0.03393 0.02302 68 Ru -0.00345 -0.00199 -0.03096 69 O 0.00119 -0.00970 0.02294 70 O 0.00471 -0.00143 -0.01196 71 Ni 0.01302 0.04971 0.00066 72 Ni -0.00547 -0.00099 0.00792 73 O -0.01141 0.02542 0.01337 74 O 0.06731 0.03380 0.30429 75 H 0.03330 0.00900 0.02517 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195297 -0.002668 20.171340 ( 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 0.024370 -0.051422 23.371670 ( 0.0000, 0.0000, 0.0000) 9 O 3.188633 -0.023923 22.736131 ( 0.0000, 0.0000, 0.0000) 10 O 1.245484 1.543957 21.418838 ( 0.0000, 0.0000, 0.0000) 11 O 5.147890 1.543974 21.425210 ( 0.0000, 0.0000, 0.0000) 12 O 0.010061 -0.035619 25.735011 ( 0.0000, 0.0000, 0.0000) 13 O 4.446857 1.534724 24.620636 ( 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 3.199303 3.105807 20.165184 ( 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 0.021059 3.039165 23.379582 ( 0.0000, 0.0000, 0.0000) 23 O 3.193326 3.098702 22.763009 ( 0.0000, 0.0000, 0.0000) 24 O 1.246330 4.643787 21.420263 ( 0.0000, 0.0000, 0.0000) 25 O 5.151385 4.644837 21.424587 ( 0.0000, 0.0000, 0.0000) 26 O -0.181951 3.161297 25.887623 ( 0.0000, 0.0000, 0.0000) 27 O 4.416769 4.744455 24.631926 ( 0.0000, 0.0000, 0.0000) 28 O 2.010127 4.727696 24.730721 ( 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 3.198283 6.211569 20.168427 ( 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 0.032546 6.224841 23.341266 ( 0.0000, 0.0000, 0.0000) 38 O 3.193285 6.211387 22.548825 ( 0.0000, 0.0000, 0.0000) 39 O 1.235888 7.775787 21.402788 ( 0.0000, 0.0000, 0.0000) 40 O 5.157951 7.772935 21.410177 ( 0.0000, 0.0000, 0.0000) 41 O -0.006254 6.270071 25.879703 ( 0.0000, 0.0000, 0.0000) 42 O 4.427578 7.743991 24.669158 ( 0.0000, 0.0000, 0.0000) 43 O 1.999904 7.737075 24.707839 ( 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 -0.002031 -0.001604 21.409811 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197052 1.551462 21.476816 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222533 -0.010544 24.887123 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027884 1.508147 24.617690 ( 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 0.001535 3.105094 21.445793 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199513 4.624054 21.444511 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223043 3.228344 24.873260 ( 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 0.000529 6.203359 21.429312 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192944 7.793315 21.447426 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021482 7.675485 24.727538 ( 0.0000, 0.0000, 0.0000) 69 O 3.334813 3.038251 26.552320 ( 0.0000, 0.0000, 0.0000) 70 O 3.234391 0.028009 26.582067 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208820 6.231552 24.514589 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021659 4.698335 24.626251 ( 0.0000, 0.0000, 1.1000) 73 O 1.979696 1.579004 24.703151 ( 0.0000, 0.0000, 0.0000) 74 O 0.448312 3.143599 27.176050 ( 0.0000, 0.0000, 0.0000) 75 H -0.278582 3.506854 27.727241 ( 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 02:22:46 -2.86 +inf -535.085240 3 1 -0.0000 iter: 2 02:23:44 -1.99 -1.91 -564.441860 3 1 -0.0000 iter: 3 02:24:42 -2.18 -1.38 -531.751076 4 1 -0.0001 iter: 4 02:25:41 -3.27 -2.62 -531.642190 3 1 -0.0001 iter: 5 02:26:39 -3.80 -2.99 -531.636017 2 1 -0.0001 iter: 6 02:27:37 -4.12 -3.09 -531.619662 2 1 -0.0001 iter: 7 02:28:35 -4.53 -3.13 -531.614993 2 1 -0.0001 iter: 8 02:29:34 -4.95 -3.50 -531.613774 2 1 -0.0001 iter: 9 02:30:32 -5.03 -3.50 -531.613039 2 1 -0.0002 iter: 10 02:31:30 -5.48 -3.69 -531.612465 2 1 -0.0002 iter: 11 02:32:29 -5.48 -3.74 -531.613595 2 1 -0.0002 iter: 12 02:33:27 -5.80 -3.63 -531.612802 2 1 -0.0002 iter: 13 02:34:25 -6.17 -3.80 -531.612907 2 1 -0.0002 iter: 14 02:35:24 -6.16 -3.80 -531.612326 2 1 -0.0001 iter: 15 02:36:22 -6.32 -3.96 -531.612591 2 1 -0.0001 iter: 16 02:37:20 -6.20 -3.97 -531.612184 2 1 -0.0001 iter: 17 02:38:19 -6.09 -4.02 -531.612142 2 1 -0.0001 Converged after 17 iterations. Dipole moment: (-58.291276, -40.531982, -0.039123) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000115) 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, 0.000001) 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, -0.000001) 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, 0.000001) 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, 0.000001) 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, -0.000002) 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, -0.000003) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000010) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000004) 52 Ru ( 0.000000, 0.000000, 0.000009) 53 Ru ( 0.000000, 0.000000, -0.000003) 54 Ru ( 0.000000, 0.000000, -0.000006) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, 0.000008) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000005) 60 Ru ( 0.000000, 0.000000, 0.000012) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, 0.000009) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000008) 68 Ru ( 0.000000, 0.000000, -0.000027) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, -0.000069) 72 Ni ( 0.000000, 0.000000, -0.000021) 73 O ( 0.000000, 0.000000, -0.000001) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.601201 Potential: -558.606800 External: +0.000000 XC: -395.064387 Entropy (-ST): -0.462634 Local: +24.689162 -------------------------- Free energy: -531.843459 Extrapolated: -531.612142 Dipole-layer corrected work functions: 5.699240, 5.817936 eV Spin contamination: 0.000076 electrons Fermi level: -5.75859 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83194 0.27086 -5.83193 0.27086 0 344 -5.78270 0.20608 -5.78270 0.20610 0 345 -5.73169 0.12288 -5.73169 0.12289 0 346 -5.70720 0.08784 -5.70721 0.08785 1 343 -5.83393 0.27286 -5.83392 0.27286 1 344 -5.81118 0.24704 -5.81120 0.24707 1 345 -5.75955 0.16828 -5.75955 0.16827 1 346 -5.74408 0.14265 -5.74408 0.14265 No gap Forces in eV/Ang: 0 O -0.00232 0.00194 -0.30004 1 O -0.00099 0.02330 0.55212 2 O -0.45743 0.00008 -0.68853 3 O 0.45629 -0.00225 -0.68649 4 O 0.00026 0.00174 0.00119 5 O 0.00563 0.01442 0.19040 6 O 0.02795 -0.01428 -0.03956 7 O -0.02939 -0.00893 -0.04711 8 O -0.00865 -0.01041 0.01294 9 O -0.00612 -0.00636 0.02865 10 O -0.00674 -0.02052 -0.00110 11 O 0.00588 -0.01430 0.00008 12 O -0.00383 0.02078 -0.02359 13 O -0.02399 0.01482 -0.00036 14 O -0.00567 -0.01023 -0.34841 15 O -0.00153 -0.02976 0.53293 16 O -0.44417 -0.00710 -0.69109 17 O 0.44496 -0.00435 -0.69114 18 O -0.00012 -0.00543 0.00809 19 O -0.01195 -0.20258 0.47220 20 O -0.01202 0.00113 -0.04609 21 O 0.01527 -0.00696 -0.04682 22 O -0.00153 0.00413 0.01421 23 O -0.00287 -0.00123 -0.00270 24 O 0.00345 0.00550 -0.00243 25 O 0.00554 0.00515 -0.00235 26 O -0.03466 0.00581 -0.07414 27 O -0.00200 -0.00897 -0.00044 28 O -0.01443 0.00441 -0.00385 29 O -0.00190 -0.01216 -0.35709 30 O -0.00339 -0.00353 0.61486 31 O -0.45113 0.00606 -0.67462 32 O 0.45153 0.00448 -0.67420 33 O 0.00062 0.00118 -0.01008 34 O -0.01757 0.08048 0.50116 35 O -0.02375 0.00149 -0.01674 36 O 0.02179 0.00010 -0.02292 37 O -0.00151 0.02332 0.00784 38 O 0.00030 -0.00551 -0.01456 39 O -0.00335 -0.00156 0.00271 40 O -0.00037 -0.00783 0.00409 41 O -0.00218 0.00192 -0.01609 42 O -0.01104 -0.02524 -0.00151 43 O -0.00381 -0.02001 -0.00484 44 O -0.00055 0.02849 1.41274 45 O -0.00347 -0.01628 1.42753 46 O 0.00099 -0.00435 1.34519 47 Ru -0.00063 -0.00231 1.67371 48 Ru 0.00079 -0.01182 -2.39665 49 Ru 0.00005 0.01841 0.24530 50 Ru 0.00750 0.11475 -0.33019 51 Ru 0.00024 0.03889 -0.00775 52 Ru -0.00030 0.00169 -0.00080 53 Ru -0.00369 -0.03324 0.02434 54 Ru -0.00410 0.00440 -0.00481 55 Ru 0.00036 0.00088 1.70776 56 Ru 0.00173 0.11888 -2.36261 57 Ru -0.00254 0.00362 0.21213 58 Ru 0.02014 -0.00102 -0.38271 59 Ru 0.00101 0.00906 -0.00032 60 Ru -0.00028 0.00404 0.00496 61 Ru 0.00729 0.00747 0.00943 62 Ru 0.00030 0.00507 1.69660 63 Ru 0.00078 -0.10497 -2.36275 64 Ru 0.00574 -0.04040 0.25952 65 Ru 0.00921 -0.07338 -0.36563 66 Ru 0.00228 -0.03102 -0.00012 67 Ru 0.00130 -0.00610 -0.00767 68 Ru -0.00523 0.00123 0.03241 69 O -0.00094 -0.00487 -0.00291 70 O -0.00256 0.00258 -0.01239 71 Ni 0.00223 0.01650 0.00075 72 Ni 0.00287 0.00805 0.00418 73 O -0.01071 0.01452 -0.00484 74 O 0.02026 0.00069 0.04577 75 H 0.00511 0.01496 0.01706 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ORu O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu Ru O O Ru 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 3.195281 -0.002591 20.171470 ( 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 0.024146 -0.051581 23.371959 ( 0.0000, 0.0000, 0.0000) 9 O 3.188546 -0.023974 22.736627 ( 0.0000, 0.0000, 0.0000) 10 O 1.245424 1.543725 21.418899 ( 0.0000, 0.0000, 0.0000) 11 O 5.147904 1.543980 21.425280 ( 0.0000, 0.0000, 0.0000) 12 O 0.009983 -0.035595 25.734455 ( 0.0000, 0.0000, 0.0000) 13 O 4.446123 1.535000 24.620583 ( 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 3.199310 3.105814 20.165459 ( 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 0.020944 3.039481 23.379922 ( 0.0000, 0.0000, 0.0000) 23 O 3.193236 3.098558 22.762929 ( 0.0000, 0.0000, 0.0000) 24 O 1.246595 4.643672 21.420271 ( 0.0000, 0.0000, 0.0000) 25 O 5.151326 4.644692 21.424612 ( 0.0000, 0.0000, 0.0000) 26 O -0.182558 3.161093 25.885847 ( 0.0000, 0.0000, 0.0000) 27 O 4.416645 4.744300 24.631830 ( 0.0000, 0.0000, 0.0000) 28 O 2.010033 4.727620 24.730633 ( 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 3.198312 6.211576 20.168066 ( 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 0.032430 6.225286 23.341143 ( 0.0000, 0.0000, 0.0000) 38 O 3.193302 6.211323 22.548671 ( 0.0000, 0.0000, 0.0000) 39 O 1.235587 7.775764 21.402985 ( 0.0000, 0.0000, 0.0000) 40 O 5.158142 7.772704 21.410361 ( 0.0000, 0.0000, 0.0000) 41 O -0.006481 6.269744 25.879770 ( 0.0000, 0.0000, 0.0000) 42 O 4.427383 7.743888 24.669196 ( 0.0000, 0.0000, 0.0000) 43 O 1.999755 7.736768 24.707822 ( 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 -0.002023 -0.001008 21.409833 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197039 1.551613 21.476852 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222645 -0.010889 24.886942 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027981 1.507953 24.617649 ( 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 0.001571 3.105203 21.445975 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199498 4.624095 21.444795 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223147 3.228779 24.873351 ( 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 0.000542 6.202685 21.429202 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192947 7.793341 21.447488 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.021474 7.675058 24.727248 ( 0.0000, 0.0000, 0.0000) 69 O 3.334742 3.038273 26.552043 ( 0.0000, 0.0000, 0.0000) 70 O 3.234354 0.028121 26.581461 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208861 6.231941 24.514813 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021714 4.698756 24.626338 ( 0.0000, 0.0000, 1.1000) 73 O 1.979666 1.579385 24.702932 ( 0.0000, 0.0000, 0.0000) 74 O 0.448141 3.143389 27.177065 ( 0.0000, 0.0000, 0.0000) 75 H -0.278847 3.507184 27.728322 ( 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 02:40:50 -3.77 +inf -532.161393 3 1 -0.0001 iter: 2 02:41:48 -2.67 -2.27 -540.599495 3 1 -0.0001 iter: 3 02:42:47 -2.86 -1.59 -531.620485 3 1 -0.0001 iter: 4 02:43:46 -3.70 -3.21 -531.619208 3 1 -0.0002 iter: 5 02:44:44 -4.24 -3.36 -531.617033 2 1 -0.0002 iter: 6 02:45:43 -4.79 -3.44 -531.617794 2 1 -0.0002 iter: 7 02:46:41 -5.00 -3.14 -531.612757 2 1 -0.0002 iter: 8 02:47:40 -5.47 -3.80 -531.612248 2 1 -0.0002 iter: 9 02:48:38 -5.61 -3.87 -531.611943 2 1 -0.0001 iter: 10 02:49:37 -5.71 -4.06 -531.612470 2 1 -0.0001 iter: 11 02:50:36 -6.50 -4.05 -531.611819 2 1 -0.0001 Converged after 11 iterations. Dipole moment: (-58.242631, -40.545021, -0.036640) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000123) 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, 0.000002) 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, -0.000001) 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, 0.000001) 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, 0.000001) 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, -0.000002) 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, -0.000002) 38 O ( 0.000000, 0.000000, -0.000004) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000013) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000004) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000004) 52 Ru ( 0.000000, 0.000000, 0.000010) 53 Ru ( 0.000000, 0.000000, -0.000004) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, 0.000008) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000003) 60 Ru ( 0.000000, 0.000000, 0.000010) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, 0.000012) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, 0.000008) 68 Ru ( 0.000000, 0.000000, -0.000035) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000002) 71 Ni ( 0.000000, 0.000000, -0.000077) 72 Ni ( 0.000000, 0.000000, -0.000017) 73 O ( 0.000000, 0.000000, -0.000001) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +397.045965 Potential: -558.098824 External: +0.000000 XC: -395.027989 Entropy (-ST): -0.463183 Local: +24.700621 -------------------------- Free energy: -531.843410 Extrapolated: -531.611819 Dipole-layer corrected work functions: 5.702954, 5.814116 eV Spin contamination: 0.000082 electrons Fermi level: -5.75854 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.83094 0.26990 -5.83094 0.26990 0 344 -5.78333 0.20717 -5.78334 0.20719 0 345 -5.73202 0.12349 -5.73203 0.12350 0 346 -5.70742 0.08820 -5.70743 0.08820 1 343 -5.83260 0.27159 -5.83260 0.27159 1 344 -5.81190 0.24803 -5.81192 0.24805 1 345 -5.75896 0.16737 -5.75896 0.16737 1 346 -5.74364 0.14203 -5.74364 0.14203 No gap Forces in eV/Ang: 0 O -0.00237 0.00197 -0.30222 1 O -0.00102 0.02335 0.55887 2 O -0.45575 -0.00010 -0.69178 3 O 0.45457 -0.00247 -0.68977 4 O -0.00021 -0.00103 -0.00158 5 O 0.00638 0.01613 0.20268 6 O 0.02761 -0.01427 -0.03989 7 O -0.02906 -0.00915 -0.04741 8 O -0.00753 -0.00358 0.01878 9 O -0.00523 -0.00289 0.02139 10 O 0.00010 -0.01643 -0.00319 11 O 0.00179 -0.01533 -0.00318 12 O -0.00395 0.01035 -0.03090 13 O 0.00549 0.01408 0.00318 14 O -0.00549 -0.01050 -0.34959 15 O -0.00142 -0.02963 0.54023 16 O -0.44228 -0.00697 -0.69468 17 O 0.44308 -0.00425 -0.69476 18 O 0.00060 -0.00328 0.00715 19 O -0.01234 -0.20254 0.48137 20 O -0.01205 0.00131 -0.04596 21 O 0.01533 -0.00681 -0.04662 22 O -0.00030 -0.00425 0.02146 23 O -0.00259 0.00255 -0.00520 24 O -0.00006 0.00504 -0.00199 25 O 0.00491 0.00498 -0.00117 26 O -0.02482 -0.00661 -0.02072 27 O -0.01748 -0.00382 0.00373 28 O 0.00379 0.01392 -0.00928 29 O -0.00174 -0.01125 -0.35846 30 O -0.00344 -0.00373 0.62108 31 O -0.44911 0.00616 -0.67818 32 O 0.44949 0.00461 -0.67779 33 O 0.00100 0.00267 -0.00196 34 O -0.01773 0.07924 0.51321 35 O -0.02412 0.00152 -0.01737 36 O 0.02220 0.00022 -0.02363 37 O -0.00067 -0.00854 0.02789 38 O -0.00017 -0.00753 -0.00678 39 O -0.00003 -0.00316 0.00344 40 O -0.00352 -0.00473 0.00341 41 O -0.00507 0.00796 -0.03229 42 O 0.00506 -0.02678 -0.00139 43 O -0.01194 -0.00907 -0.00007 44 O -0.00046 0.02918 1.39263 45 O -0.00334 -0.01682 1.40693 46 O 0.00102 -0.00446 1.32654 47 Ru -0.00063 -0.00243 1.67194 48 Ru 0.00077 -0.01259 -2.40917 49 Ru -0.00017 0.01814 0.24007 50 Ru 0.00765 0.11484 -0.33036 51 Ru 0.00251 0.02614 -0.00371 52 Ru -0.00020 0.00364 -0.00931 53 Ru -0.00503 -0.02462 -0.00699 54 Ru -0.00765 0.00075 -0.02187 55 Ru 0.00034 0.00095 1.70503 56 Ru 0.00169 0.12029 -2.37492 57 Ru -0.00252 0.00382 0.20773 58 Ru 0.02003 -0.00043 -0.38458 59 Ru -0.00203 -0.00170 -0.00192 60 Ru 0.00156 -0.00036 0.00010 61 Ru 0.01002 0.00370 -0.00959 62 Ru 0.00033 0.00512 1.69337 63 Ru 0.00091 -0.10571 -2.37489 64 Ru 0.00605 -0.04024 0.25424 65 Ru 0.00905 -0.07421 -0.37087 66 Ru -0.00096 -0.01467 0.00025 67 Ru 0.00156 -0.00834 -0.00647 68 Ru -0.00515 0.01694 0.02406 69 O 0.00012 -0.00811 0.00803 70 O -0.00350 0.00286 0.00653 71 Ni -0.00266 0.00605 -0.00708 72 Ni -0.00377 -0.00167 0.00011 73 O -0.01324 0.00823 -0.00242 74 O 0.00027 0.00470 0.01268 75 H 0.00364 0.01473 0.00235 Writing to Ni-BC2-OOH3-re-re-re-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 24.417 24.416 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 956.937 956.937 1.5% || Hamiltonian: 38.062 0.020 0.0% | Atomic: 4.162 0.034 0.0% | XC Correction: 4.128 4.128 0.0% | Calculate atomic Hamiltonians: 0.458 0.458 0.0% | Communicate: 14.081 14.081 0.0% | Hartree integrate/restrict: 0.309 0.309 0.0% | Initialize Hamiltonian: 0.001 0.001 0.0% | Poisson: 7.452 3.352 0.0% | Communicate bwd 0: 0.732 0.732 0.0% | Communicate bwd 1: 0.731 0.731 0.0% | Communicate fwd 0: 0.612 0.612 0.0% | Communicate fwd 1: 0.787 0.787 0.0% | fft: 0.545 0.545 0.0% | fft2: 0.693 0.693 0.0% | XC 3D grid: 11.547 11.547 0.0% | vbar: 0.033 0.033 0.0% | LCAO initialization: 11.562 0.763 0.0% | LCAO eigensolver: 2.510 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.796 1.796 0.0% | Orbital Layouts: 0.704 0.704 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.005 0.005 0.0% | LCAO to grid: 7.104 7.104 0.0% | Set positions (LCAO WFS): 1.185 0.944 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.111 0.111 0.0% | mktci: 0.126 0.126 0.0% | Redistribute: 0.047 0.047 0.0% | SCF-cycle: 57478.841 2243.243 3.6% || Davidson: 54093.090 10461.615 16.9% |------| Apply hamiltonian: 1429.428 1429.428 2.3% || Subspace diag: 7822.786 0.411 0.0% | calc_h_matrix: 3117.111 2041.635 3.3% || Apply hamiltonian: 1075.476 1075.476 1.7% || diagonalize: 486.164 486.164 0.8% | rotate_psi: 4219.101 4219.101 6.8% |--| calc. matrices: 22579.632 15046.524 24.3% |---------| Apply hamiltonian: 7533.108 7533.108 12.2% |----| diagonalize: 3476.593 3476.593 5.6% |-| rotate_psi: 8323.036 8323.036 13.4% |----| Density: 137.149 0.022 0.0% | Atomic density matrices: 16.850 16.850 0.0% | Mix: 8.164 8.164 0.0% | Multipole moments: 0.560 0.560 0.0% | Pseudo density: 111.554 111.529 0.2% | Symmetrize density: 0.025 0.025 0.0% | Hamiltonian: 695.603 0.363 0.0% | Atomic: 75.683 0.638 0.0% | XC Correction: 75.045 75.045 0.1% | Calculate atomic Hamiltonians: 8.210 8.210 0.0% | Communicate: 257.028 257.028 0.4% | Hartree integrate/restrict: 5.719 5.719 0.0% | Poisson: 138.522 63.746 0.1% | Communicate bwd 0: 13.263 13.263 0.0% | Communicate bwd 1: 13.316 13.316 0.0% | Communicate fwd 0: 11.038 11.038 0.0% | Communicate fwd 1: 14.625 14.625 0.0% | fft: 9.975 9.975 0.0% | fft2: 12.559 12.559 0.0% | XC 3D grid: 209.482 209.482 0.3% | vbar: 0.597 0.597 0.0% | Orthonormalize: 309.755 0.035 0.0% | calc_s_matrix: 48.825 48.825 0.1% | inverse-cholesky: 152.770 152.770 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 108.119 108.119 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 3377.710 3377.710 5.5% |-| ------------------------------------------------------------------- Total: 61887.577 100.0% Memory usage: 731.94 MiB Date: Tue Nov 1 02:50:57 2022