___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node431.cluster Date: Fri Oct 21 03:10:17 2022 Arch: x86_64 Pid: 33574 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: -2982441.544052 Spin-polarized calculation. Magnetic moment: 1.100000 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: 97.17 MiB Calculator: 444.31 MiB Density: 13.42 MiB Arrays: 4.20 MiB Localized functions: 8.05 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: 427.24 MiB Arrays psit_nG: 297.42 MiB Eigensolver: 127.63 MiB Projections: 1.08 MiB Projectors: 1.12 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 77 Number of atomic orbitals: 520 Number of bands in calculation: 423 Bands to converge: occupied states only Number of valence electrons: 697 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 423 bands from LCAO basis set O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196502 0.001939 20.170396 ( 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 0.020481 -0.018435 23.314687 ( 0.0000, 0.0000, 0.0000) 9 O 3.189929 0.001347 22.709327 ( 0.0000, 0.0000, 0.0000) 10 O 1.232369 1.556679 21.408763 ( 0.0000, 0.0000, 0.0000) 11 O 5.149549 1.558454 21.419959 ( 0.0000, 0.0000, 0.0000) 12 O 0.002674 -0.001306 25.781500 ( 0.0000, 0.0000, 0.0000) 13 O 4.448848 1.512177 24.630646 ( 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 3.191403 3.106837 20.175111 ( 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 0.008577 3.104494 23.413178 ( 0.0000, 0.0000, 0.0000) 23 O 3.199771 3.106213 22.671351 ( 0.0000, 0.0000, 0.0000) 24 O 1.232196 4.655107 21.409102 ( 0.0000, 0.0000, 0.0000) 25 O 5.149060 4.652425 21.420619 ( 0.0000, 0.0000, 0.0000) 26 O -0.026739 3.098418 25.914031 ( 0.0000, 0.0000, 0.0000) 27 O 4.448873 4.691691 24.631158 ( 0.0000, 0.0000, 0.0000) 28 O 1.973397 4.673096 24.658837 ( 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 3.196445 6.211542 20.170358 ( 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 0.018528 6.226723 23.316059 ( 0.0000, 0.0000, 0.0000) 38 O 3.188569 6.209446 22.708835 ( 0.0000, 0.0000, 0.0000) 39 O 1.252047 7.768663 21.387428 ( 0.0000, 0.0000, 0.0000) 40 O 5.126471 7.767926 21.395918 ( 0.0000, 0.0000, 0.0000) 41 O 0.002636 6.205709 25.781905 ( 0.0000, 0.0000, 0.0000) 42 O 4.435422 7.763863 24.595755 ( 0.0000, 0.0000, 0.0000) 43 O 1.980910 7.764016 24.611862 ( 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 -0.007831 -0.010198 21.415910 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187701 1.535047 21.445427 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211617 -0.033404 24.873116 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007154 1.443117 24.639432 ( 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 -0.006342 3.105930 21.428883 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187352 4.677650 21.445468 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.217799 3.101945 24.683909 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.007586 4.761651 24.640106 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008085 6.221830 21.416450 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185459 7.769159 21.457350 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.212099 6.236576 24.874556 ( 0.0000, 0.0000, 0.0000) 70 O 3.214794 6.221530 26.566903 ( 0.0000, 0.0000, 0.0000) 71 O 3.218880 3.096360 26.602294 ( 0.0000, 0.0000, 0.0000) 72 O 3.214725 -0.016198 26.565504 ( 0.0000, 0.0000, 0.0000) 73 O 1.971466 1.530159 24.656634 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017821 7.765776 24.601867 ( 0.0000, 0.0000, 1.1000) 75 H 0.708063 3.098024 26.589249 ( 0.0000, 0.0000, 0.0000) 76 O 2.225237 3.091245 27.414386 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:11:36 +0.74 +inf -671.445016 3 1 +0.0760 iter: 2 03:12:36 -0.26 -1.00 -693.737415 3 1 +0.0046 iter: 3 03:13:35 -0.71 -0.98 -660.785869 4 1 +0.0145 iter: 4 03:14:35 -0.41 -1.01 -594.456703 38 1 -0.0068 iter: 5 03:15:34 -0.57 -1.18 -598.220851 37 1 -0.0003 iter: 6 03:16:34 -0.83 -1.15 -581.066175 35 1 +0.0173 iter: 7 03:17:34 -1.11 -1.21 -552.249710 37 1 +0.0004 iter: 8 03:18:33 -1.43 -1.36 -547.570720 3 1 -0.0017 iter: 9 03:19:33 -1.64 -1.41 -545.518086 3 1 +0.0042 iter: 10 03:20:32 -2.32 -1.44 -543.283920 3 1 -0.0039 iter: 11 03:21:32 -2.18 -1.47 -541.572842 4 1 -0.0043 iter: 12 03:22:31 -1.84 -1.51 -540.508151 4 1 -0.0048 iter: 13 03:23:31 -2.20 -1.57 -540.232630 4 1 -0.0086 iter: 14 03:24:31 -2.27 -1.59 -540.887145 3 1 -0.0071 iter: 15 03:25:30 -2.26 -1.61 -540.750858 4 1 -0.0026 iter: 16 03:26:30 -2.49 -1.64 -540.081546 4 1 -0.0082 iter: 17 03:27:29 -2.81 -1.72 -540.074872 4 1 -0.0088 iter: 18 03:28:29 -2.47 -1.76 -540.385807 4 1 -0.0113 iter: 19 03:29:28 -2.42 -1.94 -542.735794 3 1 -0.0026 iter: 20 03:30:28 -2.63 -1.77 -540.372447 3 1 -0.0125 iter: 21 03:31:27 -2.83 -2.12 -540.380859 4 1 -0.0145 iter: 22 03:32:27 -2.81 -2.18 -540.336914 4 1 -0.0104 iter: 23 03:33:27 -2.94 -2.18 -540.525208 3 1 -0.0100 iter: 24 03:34:26 -3.38 -2.12 -540.243835 3 1 -0.0116 iter: 25 03:35:26 -3.30 -2.21 -540.174483 3 1 -0.0133 iter: 26 03:36:25 -3.34 -2.22 -540.161053 3 1 -0.0144 iter: 27 03:37:25 -3.63 -2.22 -540.494929 2 1 -0.0098 iter: 28 03:38:25 -3.34 -2.10 -540.048515 4 1 -0.0186 iter: 29 03:39:24 -3.06 -2.28 -540.036462 3 1 -0.0188 iter: 30 03:40:24 -3.62 -2.28 -539.981848 3 1 -0.0252 iter: 31 03:41:23 -3.18 -2.35 -539.952379 4 1 -0.0113 iter: 32 03:42:23 -3.12 -2.41 -539.923086 4 1 -0.0031 iter: 33 03:43:22 -3.34 -2.53 -539.878799 4 1 -0.0030 iter: 34 03:44:22 -3.35 -2.78 -539.880418 4 1 -0.0023 iter: 35 03:45:21 -4.21 -2.92 -539.871876 3 1 -0.0035 iter: 36 03:46:21 -4.74 -2.97 -539.867330 3 1 -0.0036 iter: 37 03:47:20 -5.10 -3.09 -539.865841 3 1 -0.0015 iter: 38 03:48:20 -4.47 -3.08 -539.858487 3 1 -0.0029 iter: 39 03:49:19 -4.78 -3.25 -539.857484 3 1 -0.0026 iter: 40 03:50:19 -4.87 -3.32 -539.856843 3 1 -0.0054 iter: 41 03:51:19 -5.01 -3.37 -539.856206 3 1 -0.0032 iter: 42 03:52:18 -5.11 -3.40 -539.860202 3 1 -0.0042 iter: 43 03:53:18 -5.25 -3.19 -539.856221 3 1 -0.0006 iter: 44 03:54:17 -5.66 -3.43 -539.855703 3 1 -0.0015 iter: 45 03:55:16 -6.35 -3.50 -539.856090 3 1 -0.0002 iter: 46 03:56:16 -5.58 -3.47 -539.855762 3 1 -0.0024 iter: 47 03:57:15 -5.97 -3.57 -539.855685 2 1 +0.0003 iter: 48 03:58:15 -6.21 -3.65 -539.855833 3 1 -0.0022 iter: 49 03:59:14 -6.86 -3.70 -539.855694 2 1 +0.0003 iter: 50 04:00:13 -6.49 -3.67 -539.855796 3 1 -0.0031 iter: 51 04:01:13 -6.35 -3.80 -539.855916 3 1 -0.0009 iter: 52 04:02:12 -6.79 -3.82 -539.855767 2 1 -0.0050 iter: 53 04:03:12 -6.53 -3.74 -539.855841 3 1 -0.0027 iter: 54 04:04:11 -6.59 -3.95 -539.855870 3 1 -0.0071 iter: 55 04:05:10 -7.12 -3.99 -539.855764 2 1 -0.0041 iter: 56 04:06:10 -7.22 -3.99 -539.855867 2 1 -0.0085 iter: 57 04:07:09 -7.47 -4.05 -539.855817 2 1 -0.0038 Converged after 57 iterations. Dipole moment: (-61.711963, -44.324396, -0.339259) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.002553) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000062) 1 O ( 0.000000, 0.000000, -0.000038) 2 O ( 0.000000, 0.000000, -0.000025) 3 O ( 0.000000, 0.000000, -0.000029) 4 O ( 0.000000, 0.000000, 0.000028) 5 O ( 0.000000, 0.000000, 0.000021) 6 O ( 0.000000, 0.000000, -0.000011) 7 O ( 0.000000, 0.000000, -0.000004) 8 O ( 0.000000, 0.000000, 0.000040) 9 O ( 0.000000, 0.000000, 0.000029) 10 O ( 0.000000, 0.000000, 0.000055) 11 O ( 0.000000, 0.000000, 0.000020) 12 O ( 0.000000, 0.000000, -0.000676) 13 O ( 0.000000, 0.000000, -0.000070) 14 O ( 0.000000, 0.000000, -0.000043) 15 O ( 0.000000, 0.000000, -0.000024) 16 O ( 0.000000, 0.000000, -0.000025) 17 O ( 0.000000, 0.000000, -0.000029) 18 O ( 0.000000, 0.000000, 0.000020) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000011) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, -0.000102) 23 O ( 0.000000, 0.000000, -0.000016) 24 O ( 0.000000, 0.000000, 0.000055) 25 O ( 0.000000, 0.000000, 0.000021) 26 O ( 0.000000, 0.000000, -0.000359) 27 O ( 0.000000, 0.000000, -0.000072) 28 O ( 0.000000, 0.000000, -0.000118) 29 O ( 0.000000, 0.000000, -0.000061) 30 O ( 0.000000, 0.000000, -0.000038) 31 O ( 0.000000, 0.000000, -0.000032) 32 O ( 0.000000, 0.000000, -0.000026) 33 O ( 0.000000, 0.000000, 0.000028) 34 O ( 0.000000, 0.000000, 0.000023) 35 O ( 0.000000, 0.000000, -0.000008) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000028) 38 O ( 0.000000, 0.000000, 0.000028) 39 O ( 0.000000, 0.000000, -0.000073) 40 O ( 0.000000, 0.000000, -0.000083) 41 O ( 0.000000, 0.000000, -0.000763) 42 O ( 0.000000, 0.000000, 0.000132) 43 O ( 0.000000, 0.000000, 0.000123) 44 O ( 0.000000, 0.000000, -0.000033) 45 O ( 0.000000, 0.000000, -0.000095) 46 O ( 0.000000, 0.000000, -0.000030) 47 Ru ( 0.000000, 0.000000, -0.000437) 48 Ru ( 0.000000, 0.000000, -0.000321) 49 Ru ( 0.000000, 0.000000, 0.000006) 50 Ru ( 0.000000, 0.000000, -0.000157) 51 Ru ( 0.000000, 0.000000, -0.001566) 52 Ru ( 0.000000, 0.000000, 0.000383) 53 Ru ( 0.000000, 0.000000, 0.000316) 54 Ru ( 0.000000, 0.000000, -0.004125) 55 Ru ( 0.000000, 0.000000, -0.000245) 56 Ru ( 0.000000, 0.000000, -0.000306) 57 Ru ( 0.000000, 0.000000, -0.000136) 58 Ru ( 0.000000, 0.000000, -0.000161) 59 Ru ( 0.000000, 0.000000, 0.001499) 60 Ru ( 0.000000, 0.000000, 0.000386) 61 Ru ( 0.000000, 0.000000, -0.002576) 62 Ru ( 0.000000, 0.000000, -0.004395) 63 Ru ( 0.000000, 0.000000, -0.000433) 64 Ru ( 0.000000, 0.000000, -0.000083) 65 Ru ( 0.000000, 0.000000, 0.000006) 66 Ru ( 0.000000, 0.000000, 0.000004) 67 Ru ( 0.000000, 0.000000, -0.001537) 68 Ru ( 0.000000, 0.000000, 0.000713) 69 Ru ( 0.000000, 0.000000, 0.000327) 70 O ( 0.000000, 0.000000, 0.000024) 71 O ( 0.000000, 0.000000, 0.002149) 72 O ( 0.000000, 0.000000, 0.000019) 73 O ( 0.000000, 0.000000, -0.000117) 74 Ni ( 0.000000, 0.000000, 0.006861) 75 H ( 0.000000, 0.000000, -0.000010) 76 O ( 0.000000, 0.000000, 0.003031) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +411.178648 Potential: -576.661763 External: +0.000000 XC: -398.825816 Entropy (-ST): -0.480541 Local: +24.693385 -------------------------- Free energy: -540.096087 Extrapolated: -539.855817 Dipole-layer corrected work functions: 5.710594, 6.739875 eV Spin contamination: 0.020737 electrons Fermi level: -6.22523 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28776 0.25912 -6.28851 0.25999 0 347 -6.26572 0.23068 -6.26673 0.23211 0 348 -6.21523 0.15005 -6.21571 0.15085 0 349 -6.17863 0.09417 -6.17869 0.09425 1 346 -6.29625 0.26846 -6.29640 0.26862 1 347 -6.27269 0.24031 -6.27267 0.24028 1 348 -6.24785 0.20374 -6.24712 0.20258 1 349 -6.21345 0.14711 -6.21363 0.14741 No gap Forces in eV/Ang: 0 O -0.01250 0.05586 -0.35612 1 O -0.00491 0.00874 0.51728 2 O -0.46541 -0.02084 -0.70165 3 O 0.46294 -0.01879 -0.69705 4 O -0.00155 -0.00217 -0.01895 5 O -0.02186 0.07369 0.37499 6 O -0.00067 0.01751 -0.04380 7 O -0.00267 0.00929 -0.06086 8 O -0.00563 0.01281 -0.01953 9 O 0.00344 0.00092 0.01601 10 O 0.01376 0.00440 -0.00730 11 O -0.01706 0.00394 -0.00609 12 O 0.00147 0.02614 0.02986 13 O 0.00391 0.00993 0.01241 14 O 0.00454 -0.00176 -0.36256 15 O 0.02301 0.00070 0.48706 16 O -0.46540 0.02072 -0.70162 17 O 0.46290 0.01877 -0.69728 18 O -0.00496 0.00001 -0.00143 19 O -0.03866 -0.00820 0.20969 20 O -0.00098 -0.02068 -0.04387 21 O -0.00249 -0.01269 -0.06110 22 O -0.00946 -0.00312 -0.00886 23 O 0.00715 -0.00092 0.06663 24 O 0.01462 -0.00274 -0.00830 25 O -0.01794 -0.00184 -0.00552 26 O -0.01027 -0.00460 0.01418 27 O 0.00261 -0.00996 0.00720 28 O -0.00423 0.00826 0.01735 29 O -0.01228 -0.05847 -0.35669 30 O -0.00485 -0.00780 0.51766 31 O -0.44330 0.00013 -0.71360 32 O 0.44851 -0.00000 -0.70821 33 O -0.00131 -0.00295 -0.01706 34 O -0.02211 -0.09099 0.38177 35 O 0.01969 -0.00146 -0.03960 36 O -0.02721 -0.00128 -0.03205 37 O -0.00340 -0.02370 -0.01792 38 O -0.00076 -0.00334 0.01814 39 O 0.00514 0.00102 0.00357 40 O -0.00765 0.00005 0.01289 41 O 0.00435 -0.02371 0.02920 42 O 0.01720 0.00682 -0.00977 43 O 0.01255 -0.00145 -0.02741 44 O -0.00184 -0.00031 1.34851 45 O 0.02669 0.00048 1.35943 46 O -0.00149 0.00135 1.34894 47 Ru 0.00248 0.02079 1.66521 48 Ru -0.02845 0.01415 -2.32979 49 Ru 0.02785 -0.03341 0.31567 50 Ru 0.02310 0.02539 -0.35972 51 Ru 0.00098 -0.00664 0.00784 52 Ru -0.00096 -0.01127 -0.00572 53 Ru -0.01062 0.00223 0.00245 54 Ru -0.00821 -0.02653 0.03261 55 Ru -0.00591 0.00006 1.72232 56 Ru -0.02861 -0.01454 -2.32988 57 Ru -0.03191 -0.00377 0.43818 58 Ru 0.02330 -0.01965 -0.35936 59 Ru 0.00011 -0.00179 -0.00318 60 Ru -0.00130 0.00775 -0.00745 61 Ru 0.00347 -0.00776 0.00241 62 Ru -0.00604 0.03012 0.03098 63 Ru 0.00250 -0.02115 1.66564 64 Ru 0.00674 -0.00027 -2.34428 65 Ru 0.02814 0.02523 0.31535 66 Ru 0.02337 0.00021 -0.44242 67 Ru 0.00058 0.00289 0.00769 68 Ru -0.00139 -0.00171 0.00886 69 Ru -0.01075 -0.01898 0.00927 70 O -0.00156 0.00999 0.00068 71 O -0.03649 -0.00913 0.02383 72 O 0.00117 -0.02944 0.00268 73 O -0.00236 -0.01565 0.00352 74 Ni -0.01025 0.00394 -0.01102 75 H -0.02475 -0.00244 -0.01690 76 O 0.04429 -0.00934 -0.02044 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196480 0.001908 20.170126 ( 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 0.020401 -0.018252 23.314408 ( 0.0000, 0.0000, 0.0000) 9 O 3.189978 0.001361 22.709555 ( 0.0000, 0.0000, 0.0000) 10 O 1.232566 1.556741 21.408659 ( 0.0000, 0.0000, 0.0000) 11 O 5.149306 1.558510 21.419872 ( 0.0000, 0.0000, 0.0000) 12 O 0.002695 -0.000932 25.781926 ( 0.0000, 0.0000, 0.0000) 13 O 4.448904 1.512319 24.630823 ( 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 3.191332 3.106837 20.175090 ( 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 0.008442 3.104450 23.413052 ( 0.0000, 0.0000, 0.0000) 23 O 3.199873 3.106200 22.672303 ( 0.0000, 0.0000, 0.0000) 24 O 1.232405 4.655068 21.408983 ( 0.0000, 0.0000, 0.0000) 25 O 5.148803 4.652398 21.420541 ( 0.0000, 0.0000, 0.0000) 26 O -0.026885 3.098353 25.914233 ( 0.0000, 0.0000, 0.0000) 27 O 4.448910 4.691548 24.631261 ( 0.0000, 0.0000, 0.0000) 28 O 1.973337 4.673214 24.659085 ( 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 3.196426 6.211499 20.170114 ( 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 0.018479 6.226385 23.315803 ( 0.0000, 0.0000, 0.0000) 38 O 3.188559 6.209398 22.709094 ( 0.0000, 0.0000, 0.0000) 39 O 1.252121 7.768678 21.387479 ( 0.0000, 0.0000, 0.0000) 40 O 5.126362 7.767927 21.396102 ( 0.0000, 0.0000, 0.0000) 41 O 0.002698 6.205370 25.782322 ( 0.0000, 0.0000, 0.0000) 42 O 4.435667 7.763960 24.595615 ( 0.0000, 0.0000, 0.0000) 43 O 1.981090 7.763996 24.611471 ( 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 -0.007817 -0.010293 21.416022 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187687 1.534886 21.445345 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211465 -0.033372 24.873151 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007037 1.442738 24.639898 ( 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 -0.006341 3.105905 21.428837 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187333 4.677761 21.445362 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.217849 3.101834 24.683944 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.007499 4.762081 24.640549 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008077 6.221871 21.416560 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185439 7.769135 21.457477 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211946 6.236305 24.874688 ( 0.0000, 0.0000, 0.0000) 70 O 3.214771 6.221673 26.566912 ( 0.0000, 0.0000, 0.0000) 71 O 3.218359 3.096230 26.602635 ( 0.0000, 0.0000, 0.0000) 72 O 3.214742 -0.016619 26.565543 ( 0.0000, 0.0000, 0.0000) 73 O 1.971432 1.529935 24.656684 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017675 7.765832 24.601710 ( 0.0000, 0.0000, 1.1000) 75 H 0.707710 3.097989 26.589008 ( 0.0000, 0.0000, 0.0000) 76 O 2.225870 3.091111 27.414094 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:09:52 -4.61 +inf -539.858192 3 1 -0.0056 iter: 2 04:10:53 -5.00 -3.31 -539.879061 3 1 -0.0078 iter: 3 04:11:53 -5.02 -2.92 -539.857844 3 1 -0.0056 iter: 4 04:12:54 -5.92 -3.37 -539.856123 3 1 -0.0071 iter: 5 04:13:54 -6.23 -3.67 -539.855919 2 1 +0.0037 iter: 6 04:14:55 -6.41 -4.06 -539.855903 2 1 +0.0132 Converged after 6 iterations. Dipole moment: (-61.683060, -44.328000, -0.341840) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.008611) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000037) 1 O ( 0.000000, 0.000000, 0.000056) 2 O ( 0.000000, 0.000000, -0.000005) 3 O ( 0.000000, 0.000000, -0.000006) 4 O ( 0.000000, 0.000000, 0.000006) 5 O ( 0.000000, 0.000000, 0.000002) 6 O ( 0.000000, 0.000000, -0.000003) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, 0.000058) 9 O ( 0.000000, 0.000000, 0.000007) 10 O ( 0.000000, 0.000000, 0.000021) 11 O ( 0.000000, 0.000000, 0.000006) 12 O ( 0.000000, 0.000000, 0.000320) 13 O ( 0.000000, 0.000000, 0.000008) 14 O ( 0.000000, 0.000000, -0.000019) 15 O ( 0.000000, 0.000000, 0.000058) 16 O ( 0.000000, 0.000000, -0.000005) 17 O ( 0.000000, 0.000000, -0.000006) 18 O ( 0.000000, 0.000000, -0.000006) 19 O ( 0.000000, 0.000000, 0.000006) 20 O ( 0.000000, 0.000000, -0.000003) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000163) 23 O ( 0.000000, 0.000000, -0.000020) 24 O ( 0.000000, 0.000000, 0.000021) 25 O ( 0.000000, 0.000000, 0.000006) 26 O ( 0.000000, 0.000000, -0.000179) 27 O ( 0.000000, 0.000000, 0.000008) 28 O ( 0.000000, 0.000000, 0.000005) 29 O ( 0.000000, 0.000000, -0.000037) 30 O ( 0.000000, 0.000000, 0.000056) 31 O ( 0.000000, 0.000000, -0.000013) 32 O ( 0.000000, 0.000000, -0.000008) 33 O ( 0.000000, 0.000000, 0.000006) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, 0.000002) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000055) 38 O ( 0.000000, 0.000000, 0.000007) 39 O ( 0.000000, 0.000000, -0.000043) 40 O ( 0.000000, 0.000000, -0.000054) 41 O ( 0.000000, 0.000000, 0.000280) 42 O ( 0.000000, 0.000000, 0.000101) 43 O ( 0.000000, 0.000000, 0.000109) 44 O ( 0.000000, 0.000000, 0.000261) 45 O ( 0.000000, 0.000000, 0.000306) 46 O ( 0.000000, 0.000000, 0.000258) 47 Ru ( 0.000000, 0.000000, -0.000206) 48 Ru ( 0.000000, 0.000000, 0.001203) 49 Ru ( 0.000000, 0.000000, -0.000018) 50 Ru ( 0.000000, 0.000000, -0.000030) 51 Ru ( 0.000000, 0.000000, -0.000879) 52 Ru ( 0.000000, 0.000000, -0.000048) 53 Ru ( 0.000000, 0.000000, 0.000264) 54 Ru ( 0.000000, 0.000000, -0.000418) 55 Ru ( 0.000000, 0.000000, -0.000093) 56 Ru ( 0.000000, 0.000000, 0.001177) 57 Ru ( 0.000000, 0.000000, -0.000122) 58 Ru ( 0.000000, 0.000000, -0.000029) 59 Ru ( 0.000000, 0.000000, 0.000505) 60 Ru ( 0.000000, 0.000000, -0.000052) 61 Ru ( 0.000000, 0.000000, -0.000568) 62 Ru ( 0.000000, 0.000000, -0.000521) 63 Ru ( 0.000000, 0.000000, -0.000202) 64 Ru ( 0.000000, 0.000000, 0.000797) 65 Ru ( 0.000000, 0.000000, -0.000018) 66 Ru ( 0.000000, 0.000000, -0.000008) 67 Ru ( 0.000000, 0.000000, -0.000874) 68 Ru ( 0.000000, 0.000000, 0.000292) 69 Ru ( 0.000000, 0.000000, 0.000265) 70 O ( 0.000000, 0.000000, 0.000091) 71 O ( 0.000000, 0.000000, 0.000397) 72 O ( 0.000000, 0.000000, 0.000090) 73 O ( 0.000000, 0.000000, 0.000004) 74 Ni ( 0.000000, 0.000000, 0.004143) 75 H ( 0.000000, 0.000000, -0.000004) 76 O ( 0.000000, 0.000000, 0.000609) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +410.468485 Potential: -576.024044 External: +0.000000 XC: -398.910690 Entropy (-ST): -0.481055 Local: +24.850873 -------------------------- Free energy: -540.096431 Extrapolated: -539.855903 Dipole-layer corrected work functions: 5.696960, 6.734072 eV Spin contamination: 0.008381 electrons Fermi level: -6.21552 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.27926 0.26053 -6.27888 0.26009 0 347 -6.25671 0.23169 -6.25669 0.23165 0 348 -6.20581 0.15054 -6.20568 0.15033 0 349 -6.16928 0.09466 -6.16877 0.09397 1 346 -6.28691 0.26885 -6.28645 0.26837 1 347 -6.26257 0.23977 -6.26212 0.23917 1 348 -6.23731 0.20243 -6.23568 0.19983 1 349 -6.20447 0.14834 -6.20426 0.14799 No gap Forces in eV/Ang: 0 O -0.01258 0.05491 -0.35129 1 O -0.00482 0.00898 0.50497 2 O -0.47175 -0.02091 -0.67191 3 O 0.46944 -0.01909 -0.66729 4 O -0.00159 0.00790 -0.01443 5 O -0.02225 0.07336 0.36074 6 O -0.00824 0.01748 -0.04383 7 O 0.00502 0.00973 -0.06077 8 O -0.00746 0.02976 -0.02538 9 O 0.00639 0.00239 0.00257 10 O 0.00950 0.01019 -0.00432 11 O -0.01469 0.00839 -0.00227 12 O -0.00326 0.07275 0.03481 13 O 0.00421 0.02388 0.01180 14 O 0.00464 -0.00176 -0.35715 15 O 0.02255 0.00074 0.47505 16 O -0.47174 0.02079 -0.67188 17 O 0.46940 0.01906 -0.66753 18 O -0.00928 0.00137 0.00787 19 O -0.03795 -0.00831 0.19855 20 O -0.00857 -0.02066 -0.04393 21 O 0.00520 -0.01314 -0.06104 22 O -0.01336 -0.00570 -0.02204 23 O 0.00189 -0.00189 0.11797 24 O 0.01098 -0.00562 -0.00591 25 O -0.01599 -0.00317 -0.00184 26 O -0.00514 -0.01100 0.02118 27 O 0.00071 -0.01595 0.00575 28 O 0.00339 0.02716 0.01703 29 O -0.01235 -0.05753 -0.35185 30 O -0.00479 -0.00805 0.50546 31 O -0.44907 0.00012 -0.68467 32 O 0.45423 0.00000 -0.67889 33 O -0.00124 -0.01551 -0.01078 34 O -0.02249 -0.09080 0.36771 35 O 0.01236 -0.00146 -0.04020 36 O -0.01988 -0.00127 -0.03279 37 O -0.00474 -0.05318 -0.02367 38 O 0.00018 -0.00515 0.00383 39 O -0.00430 0.00251 0.00229 40 O -0.00074 0.00065 0.01516 41 O 0.00068 -0.07233 0.03711 42 O 0.02273 0.01619 -0.01831 43 O 0.04251 0.00253 -0.03981 44 O -0.00235 0.00019 1.37298 45 O 0.02714 0.00052 1.38369 46 O -0.00198 0.00083 1.37339 47 Ru 0.00242 0.02134 1.72947 48 Ru -0.02912 0.01287 -2.28583 49 Ru 0.02800 -0.03294 0.31736 50 Ru 0.02319 0.02619 -0.35968 51 Ru -0.00047 -0.00252 0.01495 52 Ru 0.00181 -0.01381 0.00537 53 Ru -0.00717 -0.00692 -0.00889 54 Ru -0.01217 -0.01427 0.01063 55 Ru -0.00552 0.00005 1.78777 56 Ru -0.02930 -0.01332 -2.28590 57 Ru -0.03282 -0.00364 0.44076 58 Ru 0.02341 -0.02059 -0.35925 59 Ru -0.00052 -0.00138 0.00431 60 Ru 0.00148 0.01176 0.00367 61 Ru 0.02799 -0.00572 -0.01620 62 Ru -0.00980 0.01650 0.00840 63 Ru 0.00245 -0.02169 1.72991 64 Ru 0.00716 -0.00021 -2.29985 65 Ru 0.02832 0.02445 0.31686 66 Ru 0.02308 0.00016 -0.44304 67 Ru -0.00073 -0.00108 0.01496 68 Ru -0.00013 -0.00113 0.00907 69 Ru -0.00935 -0.00414 -0.00295 70 O 0.00102 0.02013 -0.00502 71 O -0.08202 -0.01351 0.10206 72 O 0.00419 -0.04725 -0.00321 73 O 0.00650 -0.03071 -0.00210 74 Ni -0.01150 0.00450 -0.01724 75 H -0.01430 -0.00314 -0.00723 76 O 0.13415 -0.01073 -0.05916 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196432 0.001792 20.169516 ( 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 0.020235 -0.017938 23.313832 ( 0.0000, 0.0000, 0.0000) 9 O 3.190070 0.001382 22.710117 ( 0.0000, 0.0000, 0.0000) 10 O 1.233013 1.556849 21.408418 ( 0.0000, 0.0000, 0.0000) 11 O 5.148766 1.558611 21.419664 ( 0.0000, 0.0000, 0.0000) 12 O 0.002763 -0.000350 25.782827 ( 0.0000, 0.0000, 0.0000) 13 O 4.449023 1.512559 24.631210 ( 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 3.191199 3.106831 20.175001 ( 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 0.008168 3.104366 23.412841 ( 0.0000, 0.0000, 0.0000) 23 O 3.200120 3.106176 22.674117 ( 0.0000, 0.0000, 0.0000) 24 O 1.232875 4.654998 21.408714 ( 0.0000, 0.0000, 0.0000) 25 O 5.148238 4.652348 21.420351 ( 0.0000, 0.0000, 0.0000) 26 O -0.027228 3.098242 25.914638 ( 0.0000, 0.0000, 0.0000) 27 O 4.449001 4.691269 24.631491 ( 0.0000, 0.0000, 0.0000) 28 O 1.973168 4.673378 24.659624 ( 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 3.196385 6.211469 20.169556 ( 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 0.018380 6.225795 23.315276 ( 0.0000, 0.0000, 0.0000) 38 O 3.188531 6.209303 22.709726 ( 0.0000, 0.0000, 0.0000) 39 O 1.252326 7.768702 21.387596 ( 0.0000, 0.0000, 0.0000) 40 O 5.126091 7.767926 21.396490 ( 0.0000, 0.0000, 0.0000) 41 O 0.002851 6.204873 25.783188 ( 0.0000, 0.0000, 0.0000) 42 O 4.436173 7.764126 24.595354 ( 0.0000, 0.0000, 0.0000) 43 O 1.981332 7.763931 24.610682 ( 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 -0.007780 -0.010519 21.416231 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187644 1.534549 21.445114 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211119 -0.033258 24.873282 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006802 1.441857 24.641015 ( 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 -0.006334 3.105847 21.428702 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187279 4.677981 21.445077 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.217837 3.101584 24.684109 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.007331 4.763080 24.641619 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008052 6.221980 21.416763 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185390 7.769079 21.457750 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211606 6.235645 24.875035 ( 0.0000, 0.0000, 0.0000) 70 O 3.214710 6.221933 26.566961 ( 0.0000, 0.0000, 0.0000) 71 O 3.217451 3.095968 26.602991 ( 0.0000, 0.0000, 0.0000) 72 O 3.214763 -0.017444 26.565654 ( 0.0000, 0.0000, 0.0000) 73 O 1.971316 1.529524 24.656820 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017363 7.765951 24.601398 ( 0.0000, 0.0000, 1.1000) 75 H 0.706892 3.097917 26.588438 ( 0.0000, 0.0000, 0.0000) 76 O 2.226804 3.090829 27.413649 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:17:36 -2.94 +inf -545.658910 3 1 +0.0268 iter: 2 04:18:35 -1.42 -1.67 -637.553694 36 1 +0.0073 iter: 3 04:19:35 -1.80 -1.21 -541.982949 36 1 +0.0078 iter: 4 04:20:34 -2.36 -2.00 -540.289405 3 1 +0.0082 iter: 5 04:21:34 -2.40 -2.33 -540.154008 3 1 +0.0079 iter: 6 04:22:33 -3.26 -2.38 -539.893649 2 1 +0.0100 iter: 7 04:23:33 -3.68 -2.84 -539.873066 3 1 +0.0118 iter: 8 04:24:32 -3.92 -3.03 -539.861461 3 1 +0.0117 iter: 9 04:25:32 -4.19 -3.35 -539.869373 2 1 +0.0150 iter: 10 04:26:32 -4.53 -3.07 -539.858639 3 1 +0.0079 iter: 11 04:27:31 -4.81 -3.51 -539.858163 3 1 +0.0061 iter: 12 04:28:31 -5.04 -3.53 -539.857897 2 1 +0.0093 iter: 13 04:29:31 -5.22 -3.63 -539.857692 2 1 +0.0067 iter: 14 04:30:30 -5.49 -3.52 -539.857001 3 1 +0.0115 iter: 15 04:31:30 -5.64 -3.68 -539.856850 2 1 +0.0104 iter: 16 04:32:29 -5.94 -3.84 -539.856959 2 1 +0.0156 iter: 17 04:33:29 -6.07 -3.63 -539.856598 3 1 +0.0170 iter: 18 04:34:29 -6.25 -3.80 -539.856510 2 1 +0.0190 iter: 19 04:35:28 -6.26 -3.87 -539.856381 3 1 +0.0230 iter: 20 04:36:28 -6.44 -3.82 -539.856944 2 1 +0.0242 iter: 21 04:37:27 -6.42 -3.77 -539.856268 2 1 +0.0304 iter: 22 04:38:27 -6.40 -4.09 -539.856110 3 1 +0.0336 Converged after 22 iterations. Dipole moment: (-61.627374, -44.328132, -0.338031) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.022509) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000024) 1 O ( 0.000000, 0.000000, 0.000167) 2 O ( 0.000000, 0.000000, -0.000013) 3 O ( 0.000000, 0.000000, -0.000013) 4 O ( 0.000000, 0.000000, 0.000014) 5 O ( 0.000000, 0.000000, -0.000006) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000002) 8 O ( 0.000000, 0.000000, 0.000171) 9 O ( 0.000000, 0.000000, -0.000008) 10 O ( 0.000000, 0.000000, 0.000009) 11 O ( 0.000000, 0.000000, 0.000005) 12 O ( 0.000000, 0.000000, 0.000606) 13 O ( 0.000000, 0.000000, 0.000009) 14 O ( 0.000000, 0.000000, -0.000006) 15 O ( 0.000000, 0.000000, 0.000176) 16 O ( 0.000000, 0.000000, -0.000013) 17 O ( 0.000000, 0.000000, -0.000013) 18 O ( 0.000000, 0.000000, 0.000013) 19 O ( 0.000000, 0.000000, 0.000017) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000002) 22 O ( 0.000000, 0.000000, -0.000175) 23 O ( 0.000000, 0.000000, -0.000033) 24 O ( 0.000000, 0.000000, 0.000009) 25 O ( 0.000000, 0.000000, 0.000005) 26 O ( 0.000000, 0.000000, -0.000045) 27 O ( 0.000000, 0.000000, 0.000008) 28 O ( 0.000000, 0.000000, -0.000008) 29 O ( 0.000000, 0.000000, -0.000024) 30 O ( 0.000000, 0.000000, 0.000167) 31 O ( 0.000000, 0.000000, -0.000017) 32 O ( 0.000000, 0.000000, -0.000015) 33 O ( 0.000000, 0.000000, 0.000013) 34 O ( 0.000000, 0.000000, -0.000005) 35 O ( 0.000000, 0.000000, 0.000010) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000163) 38 O ( 0.000000, 0.000000, -0.000008) 39 O ( 0.000000, 0.000000, -0.000029) 40 O ( 0.000000, 0.000000, -0.000034) 41 O ( 0.000000, 0.000000, 0.000545) 42 O ( 0.000000, 0.000000, 0.000092) 43 O ( 0.000000, 0.000000, 0.000098) 44 O ( 0.000000, 0.000000, 0.000759) 45 O ( 0.000000, 0.000000, 0.000783) 46 O ( 0.000000, 0.000000, 0.000755) 47 Ru ( 0.000000, 0.000000, -0.000366) 48 Ru ( 0.000000, 0.000000, 0.003042) 49 Ru ( 0.000000, 0.000000, -0.000125) 50 Ru ( 0.000000, 0.000000, 0.000071) 51 Ru ( 0.000000, 0.000000, -0.000700) 52 Ru ( 0.000000, 0.000000, 0.000020) 53 Ru ( 0.000000, 0.000000, 0.000222) 54 Ru ( 0.000000, 0.000000, 0.001180) 55 Ru ( 0.000000, 0.000000, -0.000239) 56 Ru ( 0.000000, 0.000000, 0.003011) 57 Ru ( 0.000000, 0.000000, -0.000220) 58 Ru ( 0.000000, 0.000000, 0.000065) 59 Ru ( 0.000000, 0.000000, 0.000297) 60 Ru ( 0.000000, 0.000000, 0.000017) 61 Ru ( 0.000000, 0.000000, -0.001263) 62 Ru ( 0.000000, 0.000000, 0.000980) 63 Ru ( 0.000000, 0.000000, -0.000360) 64 Ru ( 0.000000, 0.000000, 0.002688) 65 Ru ( 0.000000, 0.000000, -0.000125) 66 Ru ( 0.000000, 0.000000, 0.000175) 67 Ru ( 0.000000, 0.000000, -0.000677) 68 Ru ( 0.000000, 0.000000, 0.000103) 69 Ru ( 0.000000, 0.000000, 0.000227) 70 O ( 0.000000, 0.000000, 0.000068) 71 O ( 0.000000, 0.000000, 0.001106) 72 O ( 0.000000, 0.000000, 0.000066) 73 O ( 0.000000, 0.000000, -0.000007) 74 Ni ( 0.000000, 0.000000, 0.004008) 75 H ( 0.000000, 0.000000, -0.000002) 76 O ( 0.000000, 0.000000, 0.001535) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +410.704068 Potential: -576.274361 External: +0.000000 XC: -398.886798 Entropy (-ST): -0.480737 Local: +24.841350 -------------------------- Free energy: -540.096479 Extrapolated: -539.856110 Dipole-layer corrected work functions: 5.704216, 6.729772 eV Spin contamination: 0.007831 electrons Fermi level: -6.21699 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28164 0.26155 -6.28002 0.25970 0 347 -6.25863 0.23231 -6.25767 0.23095 0 348 -6.20791 0.15157 -6.20739 0.15072 0 349 -6.17083 0.09476 -6.16986 0.09345 1 346 -6.28889 0.26938 -6.28754 0.26797 1 347 -6.26425 0.24005 -6.26286 0.23817 1 348 -6.23950 0.20355 -6.23659 0.19892 1 349 -6.20638 0.14905 -6.20581 0.14810 No gap Forces in eV/Ang: 0 O -0.01231 0.05550 -0.36000 1 O -0.00487 0.00924 0.50601 2 O -0.47348 -0.02071 -0.68251 3 O 0.47116 -0.01873 -0.67797 4 O -0.00089 0.00034 -0.00057 5 O -0.02221 0.07262 0.37022 6 O -0.00635 0.01813 -0.04426 7 O 0.00310 0.01018 -0.06175 8 O -0.00261 0.01118 0.00361 9 O 0.00299 -0.00019 -0.01320 10 O -0.00529 0.00534 -0.00333 11 O 0.00366 0.00341 -0.00431 12 O -0.00054 0.01344 0.01164 13 O -0.00366 0.00566 0.01073 14 O 0.00408 -0.00171 -0.36503 15 O 0.02327 0.00076 0.47445 16 O -0.47346 0.02058 -0.68247 17 O 0.47113 0.01872 -0.67819 18 O -0.00678 -0.00008 0.00878 19 O -0.03816 -0.00826 0.20264 20 O -0.00660 -0.02133 -0.04446 21 O 0.00321 -0.01360 -0.06214 22 O -0.00664 -0.00211 -0.00143 23 O -0.00219 -0.00056 0.04232 24 O -0.00538 -0.00495 -0.00459 25 O 0.00300 -0.00356 -0.00506 26 O -0.03894 -0.00455 -0.01328 27 O -0.00430 -0.00780 0.00599 28 O -0.00296 0.01045 0.01398 29 O -0.01208 -0.05819 -0.36056 30 O -0.00484 -0.00834 0.50633 31 O -0.45086 0.00013 -0.69477 32 O 0.45590 0.00001 -0.68898 33 O -0.00075 -0.00431 0.00121 34 O -0.02247 -0.08986 0.37705 35 O 0.01456 -0.00164 -0.04033 36 O -0.02199 -0.00144 -0.03308 37 O -0.00241 -0.02206 0.00195 38 O -0.00175 -0.00221 -0.01244 39 O -0.00654 -0.00055 0.00153 40 O 0.00415 -0.00142 0.01064 41 O 0.00179 -0.01291 0.01692 42 O 0.00140 0.00088 -0.01770 43 O 0.00395 -0.00267 -0.03064 44 O -0.00215 0.00059 1.38104 45 O 0.02696 0.00056 1.39236 46 O -0.00176 0.00044 1.38149 47 Ru 0.00244 0.02075 1.68212 48 Ru -0.02913 0.01230 -2.30075 49 Ru 0.02811 -0.03350 0.31339 50 Ru 0.02303 0.02487 -0.35884 51 Ru -0.00346 0.00706 -0.00474 52 Ru 0.00059 0.00205 0.01651 53 Ru 0.00929 -0.02300 -0.00357 54 Ru -0.00683 0.02841 -0.01205 55 Ru -0.00558 0.00006 1.74021 56 Ru -0.02935 -0.01279 -2.30082 57 Ru -0.03322 -0.00383 0.44319 58 Ru 0.02324 -0.01928 -0.35844 59 Ru -0.00215 0.00164 0.00623 60 Ru 0.00051 -0.00306 0.01818 61 Ru 0.02077 -0.00274 -0.01458 62 Ru -0.00796 -0.03482 -0.01131 63 Ru 0.00246 -0.02112 1.68255 64 Ru 0.00740 -0.00017 -2.31516 65 Ru 0.02845 0.02513 0.31333 66 Ru 0.02264 0.00030 -0.44161 67 Ru -0.00329 -0.00700 -0.00383 68 Ru 0.00200 -0.00174 0.00349 69 Ru 0.00886 0.02265 -0.01515 70 O 0.00009 0.01756 0.02117 71 O 0.04095 -0.01199 -0.03519 72 O 0.00093 -0.04408 0.00891 73 O -0.00357 -0.01885 0.00131 74 Ni -0.00174 0.00181 -0.00016 75 H 0.00403 -0.00313 0.01385 76 O -0.04598 -0.00565 0.07127 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196404 0.001762 20.169308 ( 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 0.020144 -0.017673 23.313688 ( 0.0000, 0.0000, 0.0000) 9 O 3.190143 0.001387 22.710116 ( 0.0000, 0.0000, 0.0000) 10 O 1.233087 1.556961 21.408293 ( 0.0000, 0.0000, 0.0000) 11 O 5.148637 1.558693 21.419537 ( 0.0000, 0.0000, 0.0000) 12 O 0.002777 0.000046 25.783289 ( 0.0000, 0.0000, 0.0000) 13 O 4.449012 1.512722 24.631487 ( 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 3.191060 3.106829 20.175096 ( 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 0.007983 3.104308 23.412747 ( 0.0000, 0.0000, 0.0000) 23 O 3.200170 3.106160 22.675323 ( 0.0000, 0.0000, 0.0000) 24 O 1.232956 4.654905 21.408562 ( 0.0000, 0.0000, 0.0000) 25 O 5.148093 4.652281 21.420220 ( 0.0000, 0.0000, 0.0000) 26 O -0.027879 3.098140 25.914592 ( 0.0000, 0.0000, 0.0000) 27 O 4.448970 4.691066 24.631650 ( 0.0000, 0.0000, 0.0000) 28 O 1.973074 4.673584 24.659996 ( 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 3.196361 6.211396 20.169389 ( 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 0.018314 6.225283 23.315126 ( 0.0000, 0.0000, 0.0000) 38 O 3.188497 6.209241 22.709759 ( 0.0000, 0.0000, 0.0000) 39 O 1.252300 7.768703 21.387656 ( 0.0000, 0.0000, 0.0000) 40 O 5.126061 7.767906 21.396767 ( 0.0000, 0.0000, 0.0000) 41 O 0.002925 6.204512 25.783712 ( 0.0000, 0.0000, 0.0000) 42 O 4.436363 7.764196 24.595019 ( 0.0000, 0.0000, 0.0000) 43 O 1.981478 7.763875 24.609993 ( 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 -0.007816 -0.010495 21.416237 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187639 1.534464 21.445269 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211134 -0.033542 24.873272 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006628 1.441961 24.641212 ( 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 -0.006362 3.105851 21.428746 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187269 4.678014 21.445237 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218128 3.101463 24.683957 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.007163 4.762926 24.641810 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008090 6.221918 21.416780 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185402 7.769037 21.457889 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211616 6.235743 24.874936 ( 0.0000, 0.0000, 0.0000) 70 O 3.214692 6.222265 26.567268 ( 0.0000, 0.0000, 0.0000) 71 O 3.217699 3.095714 26.602651 ( 0.0000, 0.0000, 0.0000) 72 O 3.214785 -0.018333 26.565812 ( 0.0000, 0.0000, 0.0000) 73 O 1.971231 1.529121 24.656882 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017235 7.766016 24.601290 ( 0.0000, 0.0000, 1.1000) 75 H 0.706680 3.097849 26.588443 ( 0.0000, 0.0000, 0.0000) 76 O 2.226510 3.090656 27.414473 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:41:08 -2.97 +inf -545.729095 3 1 +0.0501 iter: 2 04:42:08 -1.42 -1.67 -637.963692 35 1 +0.0120 iter: 3 04:43:07 -1.85 -1.21 -541.938163 36 1 +0.0166 iter: 4 04:44:07 -2.41 -2.00 -540.230797 3 1 +0.0224 iter: 5 04:45:06 -2.50 -2.37 -540.116160 2 1 +0.0238 iter: 6 04:46:06 -3.50 -2.41 -539.894773 2 1 +0.0295 iter: 7 04:47:05 -4.04 -2.84 -539.871485 3 1 +0.0349 iter: 8 04:48:04 -4.29 -3.10 -539.861798 3 1 +0.0318 iter: 9 04:49:04 -4.56 -3.39 -539.867210 3 1 +0.0373 iter: 10 04:50:03 -5.04 -3.13 -539.859240 3 1 +0.0283 iter: 11 04:51:03 -5.38 -3.46 -539.858432 3 1 +0.0376 iter: 12 04:52:02 -5.62 -3.58 -539.858202 3 1 +0.0126 iter: 13 04:53:01 -5.76 -3.65 -539.858874 2 1 +0.0183 iter: 14 04:54:01 -5.78 -3.43 -539.857417 2 1 -0.0058 iter: 15 04:55:00 -5.45 -3.69 -539.856931 3 1 -0.0092 iter: 16 04:56:00 -5.63 -3.83 -539.856974 2 1 -0.0044 iter: 17 04:56:59 -6.39 -3.65 -539.856842 2 1 -0.0043 iter: 18 04:57:59 -6.65 -3.90 -539.856774 2 1 -0.0074 iter: 19 04:58:58 -7.03 -3.87 -539.856786 2 1 -0.0071 iter: 20 04:59:58 -7.31 -3.81 -539.856775 2 1 -0.0089 iter: 21 05:00:57 -7.47 -3.88 -539.856786 2 1 -0.0109 iter: 22 05:01:56 -6.69 -3.88 -539.856623 3 1 -0.0111 iter: 23 05:02:55 -6.43 -4.00 -539.856637 2 1 -0.0159 Converged after 23 iterations. Dipole moment: (-61.554993, -44.287719, -0.335976) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.009450) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000020) 1 O ( 0.000000, 0.000000, -0.000113) 2 O ( 0.000000, 0.000000, -0.000060) 3 O ( 0.000000, 0.000000, -0.000061) 4 O ( 0.000000, 0.000000, 0.000016) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000007) 7 O ( 0.000000, 0.000000, -0.000006) 8 O ( 0.000000, 0.000000, 0.000245) 9 O ( 0.000000, 0.000000, 0.000034) 10 O ( 0.000000, 0.000000, -0.000003) 11 O ( 0.000000, 0.000000, -0.000009) 12 O ( 0.000000, 0.000000, -0.000540) 13 O ( 0.000000, 0.000000, -0.000028) 14 O ( 0.000000, 0.000000, 0.000007) 15 O ( 0.000000, 0.000000, -0.000134) 16 O ( 0.000000, 0.000000, -0.000060) 17 O ( 0.000000, 0.000000, -0.000061) 18 O ( 0.000000, 0.000000, 0.000024) 19 O ( 0.000000, 0.000000, 0.000009) 20 O ( 0.000000, 0.000000, -0.000007) 21 O ( 0.000000, 0.000000, -0.000006) 22 O ( 0.000000, 0.000000, -0.000021) 23 O ( 0.000000, 0.000000, 0.000017) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000009) 26 O ( 0.000000, 0.000000, 0.000006) 27 O ( 0.000000, 0.000000, -0.000028) 28 O ( 0.000000, 0.000000, -0.000025) 29 O ( 0.000000, 0.000000, -0.000019) 30 O ( 0.000000, 0.000000, -0.000113) 31 O ( 0.000000, 0.000000, -0.000064) 32 O ( 0.000000, 0.000000, -0.000065) 33 O ( 0.000000, 0.000000, 0.000016) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000011) 36 O ( 0.000000, 0.000000, -0.000004) 37 O ( 0.000000, 0.000000, 0.000239) 38 O ( 0.000000, 0.000000, 0.000034) 39 O ( 0.000000, 0.000000, -0.000019) 40 O ( 0.000000, 0.000000, -0.000021) 41 O ( 0.000000, 0.000000, -0.000568) 42 O ( 0.000000, 0.000000, 0.000028) 43 O ( 0.000000, 0.000000, 0.000030) 44 O ( 0.000000, 0.000000, -0.000502) 45 O ( 0.000000, 0.000000, -0.000253) 46 O ( 0.000000, 0.000000, -0.000503) 47 Ru ( 0.000000, 0.000000, -0.000755) 48 Ru ( 0.000000, 0.000000, -0.000886) 49 Ru ( 0.000000, 0.000000, -0.000055) 50 Ru ( 0.000000, 0.000000, 0.000093) 51 Ru ( 0.000000, 0.000000, -0.000441) 52 Ru ( 0.000000, 0.000000, 0.000432) 53 Ru ( 0.000000, 0.000000, 0.000136) 54 Ru ( 0.000000, 0.000000, -0.001246) 55 Ru ( 0.000000, 0.000000, -0.000642) 56 Ru ( 0.000000, 0.000000, -0.000896) 57 Ru ( 0.000000, 0.000000, -0.000137) 58 Ru ( 0.000000, 0.000000, 0.000087) 59 Ru ( 0.000000, 0.000000, -0.000111) 60 Ru ( 0.000000, 0.000000, 0.000430) 61 Ru ( 0.000000, 0.000000, -0.000328) 62 Ru ( 0.000000, 0.000000, -0.001359) 63 Ru ( 0.000000, 0.000000, -0.000750) 64 Ru ( 0.000000, 0.000000, -0.002572) 65 Ru ( 0.000000, 0.000000, -0.000055) 66 Ru ( 0.000000, 0.000000, 0.000126) 67 Ru ( 0.000000, 0.000000, -0.000419) 68 Ru ( 0.000000, 0.000000, 0.000192) 69 Ru ( 0.000000, 0.000000, 0.000141) 70 O ( 0.000000, 0.000000, 0.000066) 71 O ( 0.000000, 0.000000, 0.000170) 72 O ( 0.000000, 0.000000, 0.000064) 73 O ( 0.000000, 0.000000, -0.000025) 74 Ni ( 0.000000, 0.000000, 0.003276) 75 H ( 0.000000, 0.000000, -0.000004) 76 O ( 0.000000, 0.000000, 0.000241) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +410.444653 Potential: -576.037579 External: +0.000000 XC: -398.850038 Entropy (-ST): -0.480153 Local: +24.826404 -------------------------- Free energy: -540.096713 Extrapolated: -539.856637 Dipole-layer corrected work functions: 5.709684, 6.729007 eV Spin contamination: 0.007063 electrons Fermi level: -6.21935 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28187 0.25913 -6.28303 0.26046 0 347 -6.25964 0.23041 -6.26070 0.23191 0 348 -6.21101 0.15280 -6.21105 0.15287 0 349 -6.17244 0.09377 -6.17261 0.09399 1 346 -6.28961 0.26768 -6.29054 0.26865 1 347 -6.26596 0.23918 -6.26672 0.24021 1 348 -6.24167 0.20326 -6.24219 0.20409 1 349 -6.20691 0.14604 -6.20746 0.14695 No gap Forces in eV/Ang: 0 O -0.01250 0.05623 -0.36817 1 O -0.00465 0.00875 0.50745 2 O -0.47425 -0.02077 -0.68974 3 O 0.47186 -0.01873 -0.68507 4 O -0.00020 -0.00260 0.00811 5 O -0.02211 0.07193 0.37172 6 O -0.00646 0.01855 -0.04904 7 O 0.00307 0.01033 -0.06665 8 O -0.00320 0.01601 0.01206 9 O 0.00220 -0.00028 -0.01606 10 O -0.01060 0.00173 0.00006 11 O 0.00915 0.00054 -0.00137 12 O -0.00087 -0.00740 0.00208 13 O -0.01120 -0.00086 0.00853 14 O 0.00434 -0.00169 -0.37306 15 O 0.02336 0.00075 0.47574 16 O -0.47423 0.02064 -0.68968 17 O 0.47186 0.01872 -0.68528 18 O -0.00510 -0.00041 0.01073 19 O -0.03854 -0.00823 0.20073 20 O -0.00672 -0.02177 -0.04926 21 O 0.00318 -0.01377 -0.06706 22 O -0.00459 -0.00087 0.00698 23 O -0.00193 -0.00001 0.02406 24 O -0.01116 -0.00238 -0.00113 25 O 0.00859 -0.00223 -0.00250 26 O -0.03644 -0.00335 -0.01178 27 O -0.01027 -0.00558 0.00421 28 O 0.00264 0.00839 0.01147 29 O -0.01228 -0.05890 -0.36871 30 O -0.00461 -0.00788 0.50776 31 O -0.45163 0.00014 -0.70161 32 O 0.45669 0.00002 -0.69602 33 O -0.00019 -0.00065 0.00943 34 O -0.02243 -0.08903 0.37835 35 O 0.01424 -0.00170 -0.04514 36 O -0.02178 -0.00150 -0.03785 37 O -0.00446 -0.02606 0.00930 38 O -0.00222 -0.00296 -0.01377 39 O -0.00628 -0.00147 0.00184 40 O 0.00441 -0.00222 0.00982 41 O 0.00155 0.00595 0.00911 42 O -0.01077 -0.00351 -0.01845 43 O 0.00358 -0.00444 -0.02512 44 O -0.00207 0.00040 1.36403 45 O 0.02667 0.00059 1.37619 46 O -0.00167 0.00061 1.36451 47 Ru 0.00251 0.02069 1.67698 48 Ru -0.02865 0.01270 -2.32439 49 Ru 0.02780 -0.03266 0.30095 50 Ru 0.02303 0.02394 -0.37422 51 Ru -0.00255 0.01780 -0.00786 52 Ru -0.00274 0.01031 0.01319 53 Ru 0.00940 -0.01057 -0.01376 54 Ru -0.00197 0.03509 -0.03142 55 Ru -0.00565 0.00005 1.73402 56 Ru -0.02892 -0.01323 -2.32445 57 Ru -0.03303 -0.00378 0.43220 58 Ru 0.02327 -0.01827 -0.37383 59 Ru -0.00234 0.00116 0.00728 60 Ru -0.00288 -0.01161 0.01422 61 Ru -0.00128 -0.00223 -0.00394 62 Ru -0.00280 -0.04052 -0.02903 63 Ru 0.00253 -0.02106 1.67740 64 Ru 0.00720 -0.00014 -2.33969 65 Ru 0.02816 0.02406 0.30101 66 Ru 0.02345 0.00032 -0.45725 67 Ru -0.00238 -0.01809 -0.00735 68 Ru 0.00142 -0.00092 -0.00209 69 Ru 0.00832 0.00821 -0.01735 70 O -0.00063 0.01414 0.01314 71 O 0.05961 -0.01096 -0.06232 72 O -0.00029 -0.04582 0.00662 73 O 0.00138 -0.01940 0.00077 74 Ni 0.00058 0.00022 0.00069 75 H 0.00088 -0.00317 0.01097 76 O -0.06691 -0.00676 0.06225 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196213 0.001483 20.168348 ( 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 0.019326 -0.014860 23.313169 ( 0.0000, 0.0000, 0.0000) 9 O 3.190755 0.001434 22.709418 ( 0.0000, 0.0000, 0.0000) 10 O 1.233108 1.557777 21.407530 ( 0.0000, 0.0000, 0.0000) 11 O 5.148154 1.559267 21.418714 ( 0.0000, 0.0000, 0.0000) 12 O 0.002783 0.002618 25.786500 ( 0.0000, 0.0000, 0.0000) 13 O 4.448352 1.513847 24.633689 ( 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 3.189894 3.106803 20.176279 ( 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 0.006512 3.103866 23.412376 ( 0.0000, 0.0000, 0.0000) 23 O 3.200439 3.106049 22.684946 ( 0.0000, 0.0000, 0.0000) 24 O 1.233005 4.654211 21.407562 ( 0.0000, 0.0000, 0.0000) 25 O 5.147461 4.651761 21.419319 ( 0.0000, 0.0000, 0.0000) 26 O -0.033518 3.097251 25.914100 ( 0.0000, 0.0000, 0.0000) 27 O 4.448220 4.689411 24.632859 ( 0.0000, 0.0000, 0.0000) 28 O 1.972758 4.675507 24.662981 ( 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 3.196201 6.210804 20.168782 ( 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 0.017601 6.220230 23.314447 ( 0.0000, 0.0000, 0.0000) 38 O 3.188185 6.208642 22.709421 ( 0.0000, 0.0000, 0.0000) 39 O 1.251837 7.768656 21.388145 ( 0.0000, 0.0000, 0.0000) 40 O 5.126046 7.767676 21.399094 ( 0.0000, 0.0000, 0.0000) 41 O 0.003464 6.202060 25.787678 ( 0.0000, 0.0000, 0.0000) 42 O 4.437103 7.764586 24.591897 ( 0.0000, 0.0000, 0.0000) 43 O 1.983047 7.763317 24.604229 ( 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 -0.008132 -0.009383 21.416055 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187434 1.534385 21.446779 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211529 -0.035559 24.872295 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005413 1.444051 24.640840 ( 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 -0.006646 3.105895 21.429400 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187024 4.677676 21.446788 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.219728 3.100549 24.682888 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.005991 4.760346 24.641512 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008415 6.220500 21.416679 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185519 7.768735 21.458663 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211895 6.236307 24.873511 ( 0.0000, 0.0000, 0.0000) 70 O 3.214545 6.225120 26.569507 ( 0.0000, 0.0000, 0.0000) 71 O 3.221206 3.093510 26.598473 ( 0.0000, 0.0000, 0.0000) 72 O 3.214927 -0.026483 26.566998 ( 0.0000, 0.0000, 0.0000) 73 O 1.970943 1.525384 24.657268 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.016363 7.766454 24.600447 ( 0.0000, 0.0000, 1.1000) 75 H 0.705114 3.097252 26.588768 ( 0.0000, 0.0000, 0.0000) 76 O 2.222974 3.089125 27.421354 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:05:29 -2.81 +inf -540.147954 4 1 -0.0180 iter: 2 05:06:28 -2.99 -2.35 -542.408594 3 1 -0.0113 iter: 3 05:07:27 -3.25 -1.86 -539.909239 3 1 -0.0267 iter: 4 05:08:27 -3.81 -2.75 -539.887320 3 1 -0.0290 iter: 5 05:09:26 -4.30 -2.85 -539.869900 3 1 -0.0271 iter: 6 05:10:26 -4.07 -3.00 -539.914378 3 1 -0.0295 iter: 7 05:11:25 -4.57 -2.66 -539.854570 3 1 -0.0415 iter: 8 05:12:25 -5.24 -3.48 -539.853897 3 1 -0.0323 iter: 9 05:13:24 -5.78 -3.53 -539.853910 3 1 -0.0072 iter: 10 05:14:24 -5.78 -3.46 -539.856191 2 1 -0.0095 iter: 11 05:15:24 -5.95 -3.34 -539.853664 2 1 -0.0045 iter: 12 05:16:23 -5.42 -3.63 -539.853157 3 1 -0.0029 iter: 13 05:17:22 -5.18 -3.63 -539.854320 3 1 -0.0036 iter: 14 05:18:22 -5.22 -3.48 -539.852908 2 1 -0.0045 iter: 15 05:19:21 -5.20 -3.83 -539.853012 3 1 -0.0059 iter: 16 05:20:21 -5.47 -3.77 -539.852984 2 1 -0.0046 iter: 17 05:21:20 -6.05 -3.79 -539.852910 2 1 -0.0065 iter: 18 05:22:19 -5.90 -3.60 -539.852811 2 1 -0.0024 iter: 19 05:23:19 -5.55 -3.87 -539.852585 2 1 +0.0002 iter: 20 05:24:18 -5.95 -4.05 -539.852440 2 1 +0.0002 iter: 21 05:25:18 -6.13 -4.27 -539.852559 2 1 -0.0002 Converged after 21 iterations. Dipole moment: (-60.928820, -43.945975, -0.349118) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000353) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000018) 1 O ( 0.000000, 0.000000, -0.000026) 2 O ( 0.000000, 0.000000, 0.000036) 3 O ( 0.000000, 0.000000, 0.000035) 4 O ( 0.000000, 0.000000, 0.000027) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, -0.000008) 7 O ( 0.000000, 0.000000, -0.000006) 8 O ( 0.000000, 0.000000, 0.000012) 9 O ( 0.000000, 0.000000, 0.000035) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, -0.000013) 12 O ( 0.000000, 0.000000, -0.000180) 13 O ( 0.000000, 0.000000, 0.000010) 14 O ( 0.000000, 0.000000, 0.000008) 15 O ( 0.000000, 0.000000, -0.000022) 16 O ( 0.000000, 0.000000, 0.000036) 17 O ( 0.000000, 0.000000, 0.000035) 18 O ( 0.000000, 0.000000, 0.000016) 19 O ( 0.000000, 0.000000, -0.000006) 20 O ( 0.000000, 0.000000, -0.000008) 21 O ( 0.000000, 0.000000, -0.000006) 22 O ( 0.000000, 0.000000, -0.000052) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000012) 26 O ( 0.000000, 0.000000, -0.000129) 27 O ( 0.000000, 0.000000, 0.000011) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000018) 30 O ( 0.000000, 0.000000, -0.000025) 31 O ( 0.000000, 0.000000, 0.000034) 32 O ( 0.000000, 0.000000, 0.000036) 33 O ( 0.000000, 0.000000, 0.000027) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000007) 36 O ( 0.000000, 0.000000, -0.000004) 37 O ( 0.000000, 0.000000, 0.000004) 38 O ( 0.000000, 0.000000, 0.000036) 39 O ( 0.000000, 0.000000, -0.000044) 40 O ( 0.000000, 0.000000, -0.000046) 41 O ( 0.000000, 0.000000, -0.000225) 42 O ( 0.000000, 0.000000, 0.000063) 43 O ( 0.000000, 0.000000, 0.000059) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000065) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, 0.000347) 48 Ru ( 0.000000, 0.000000, 0.000076) 49 Ru ( 0.000000, 0.000000, -0.000100) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000651) 52 Ru ( 0.000000, 0.000000, 0.000449) 53 Ru ( 0.000000, 0.000000, 0.000015) 54 Ru ( 0.000000, 0.000000, -0.001150) 55 Ru ( 0.000000, 0.000000, 0.000394) 56 Ru ( 0.000000, 0.000000, 0.000063) 57 Ru ( 0.000000, 0.000000, -0.000207) 58 Ru ( 0.000000, 0.000000, -0.000007) 59 Ru ( 0.000000, 0.000000, -0.000253) 60 Ru ( 0.000000, 0.000000, 0.000451) 61 Ru ( 0.000000, 0.000000, -0.000506) 62 Ru ( 0.000000, 0.000000, -0.001297) 63 Ru ( 0.000000, 0.000000, 0.000348) 64 Ru ( 0.000000, 0.000000, 0.000121) 65 Ru ( 0.000000, 0.000000, -0.000099) 66 Ru ( 0.000000, 0.000000, -0.000029) 67 Ru ( 0.000000, 0.000000, -0.000619) 68 Ru ( 0.000000, 0.000000, 0.000226) 69 Ru ( 0.000000, 0.000000, 0.000018) 70 O ( 0.000000, 0.000000, -0.000022) 71 O ( 0.000000, 0.000000, 0.000310) 72 O ( 0.000000, 0.000000, -0.000021) 73 O ( 0.000000, 0.000000, 0.000001) 74 Ni ( 0.000000, 0.000000, 0.002243) 75 H ( 0.000000, 0.000000, -0.000003) 76 O ( 0.000000, 0.000000, 0.000446) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.144623 Potential: -574.150248 External: +0.000000 XC: -398.422927 Entropy (-ST): -0.480678 Local: +24.816332 -------------------------- Free energy: -540.092898 Extrapolated: -539.852559 Dipole-layer corrected work functions: 5.707839, 6.767032 eV Spin contamination: 0.007611 electrons Fermi level: -6.23744 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.30021 0.25941 -6.30039 0.25963 0 347 -6.27772 0.23039 -6.27800 0.23080 0 348 -6.22986 0.15407 -6.22995 0.15421 0 349 -6.19064 0.09391 -6.19056 0.09380 1 346 -6.30752 0.26749 -6.30756 0.26753 1 347 -6.28430 0.23952 -6.28439 0.23963 1 348 -6.26146 0.20595 -6.26130 0.20571 1 349 -6.22483 0.14576 -6.22463 0.14544 No gap Forces in eV/Ang: 0 O -0.01252 0.05621 -0.35528 1 O -0.00434 0.00760 0.51558 2 O -0.47067 -0.02043 -0.69426 3 O 0.46834 -0.01846 -0.68955 4 O 0.00338 0.00053 0.04921 5 O -0.02445 0.07260 0.37561 6 O -0.00528 0.02131 -0.04675 7 O 0.00207 0.01184 -0.06608 8 O -0.00629 -0.00325 0.01317 9 O 0.00284 -0.00554 -0.01248 10 O -0.00364 0.00096 0.01614 11 O 0.00153 0.00571 0.00883 12 O -0.00416 -0.00809 -0.07936 13 O -0.01315 -0.04891 0.00618 14 O 0.00457 -0.00143 -0.36024 15 O 0.02310 0.00079 0.48260 16 O -0.47059 0.02032 -0.69412 17 O 0.46843 0.01854 -0.68969 18 O 0.00822 -0.00143 0.01823 19 O -0.04131 -0.00812 0.20063 20 O -0.00507 -0.02456 -0.04769 21 O 0.00158 -0.01530 -0.06729 22 O 0.01546 0.00339 0.01391 23 O -0.00757 0.00001 -0.14228 24 O -0.00345 -0.00480 0.01648 25 O 0.00036 -0.01064 0.00697 26 O 0.09563 0.00849 0.07186 27 O -0.00329 0.02710 0.00585 28 O 0.00970 -0.04219 0.00514 29 O -0.01232 -0.05885 -0.35575 30 O -0.00425 -0.00702 0.51545 31 O -0.44778 0.00012 -0.70626 32 O 0.45269 0.00001 -0.70037 33 O 0.00254 0.00288 0.04527 34 O -0.02473 -0.08875 0.38264 35 O 0.01549 -0.00248 -0.04260 36 O -0.02288 -0.00235 -0.03685 37 O -0.01718 -0.00521 0.02561 38 O 0.00304 -0.00243 -0.00888 39 O -0.00815 -0.00423 0.00229 40 O 0.00942 -0.00477 -0.00452 41 O -0.00692 -0.01306 -0.07359 42 O 0.01235 -0.02329 -0.00614 43 O -0.04538 -0.00349 0.02635 44 O -0.00251 0.00110 1.34146 45 O 0.02690 0.00091 1.35550 46 O -0.00198 -0.00011 1.34221 47 Ru 0.00251 0.02060 1.69223 48 Ru -0.02821 0.01012 -2.33041 49 Ru 0.02776 -0.03007 0.30108 50 Ru 0.02221 0.02480 -0.36693 51 Ru 0.00170 -0.02203 -0.00999 52 Ru -0.00772 0.04880 0.00487 53 Ru 0.00397 0.03353 0.10830 54 Ru 0.02977 -0.05510 0.03422 55 Ru -0.00578 -0.00003 1.74916 56 Ru -0.02891 -0.01104 -2.33042 57 Ru -0.03242 -0.00416 0.45298 58 Ru 0.02261 -0.01942 -0.36666 59 Ru -0.00194 -0.00024 -0.03940 60 Ru -0.00784 -0.05124 0.00953 61 Ru -0.14183 0.00761 0.10469 62 Ru 0.02681 0.04856 0.05961 63 Ru 0.00251 -0.02088 1.69251 64 Ru 0.00706 0.00031 -2.34438 65 Ru 0.02824 0.02069 0.30362 66 Ru 0.02260 0.00035 -0.44821 67 Ru 0.00165 0.02481 -0.01275 68 Ru -0.00715 0.00197 -0.04540 69 Ru 0.00771 -0.02142 0.16459 70 O 0.00634 0.01794 -0.16792 71 O -0.39947 -0.00063 0.34164 72 O 0.01145 -0.05685 -0.10768 73 O 0.01096 0.02797 0.01595 74 Ni 0.02286 -0.01972 0.05594 75 H -0.06343 -0.00413 -0.05475 76 O 0.36453 -0.00352 -0.34540 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196354 0.001637 20.169224 ( 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 0.019863 -0.016780 23.313697 ( 0.0000, 0.0000, 0.0000) 9 O 3.190347 0.001375 22.709749 ( 0.0000, 0.0000, 0.0000) 10 O 1.233000 1.557217 21.408100 ( 0.0000, 0.0000, 0.0000) 11 O 5.148575 1.558882 21.419286 ( 0.0000, 0.0000, 0.0000) 12 O 0.002773 0.000626 25.784010 ( 0.0000, 0.0000, 0.0000) 13 O 4.448692 1.512866 24.632247 ( 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 3.190700 3.106809 20.175574 ( 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 0.007562 3.104185 23.412765 ( 0.0000, 0.0000, 0.0000) 23 O 3.200215 3.106128 22.677818 ( 0.0000, 0.0000, 0.0000) 24 O 1.232871 4.654660 21.408290 ( 0.0000, 0.0000, 0.0000) 25 O 5.147978 4.652070 21.419930 ( 0.0000, 0.0000, 0.0000) 26 O -0.029637 3.097889 25.914509 ( 0.0000, 0.0000, 0.0000) 27 O 4.448666 4.690624 24.632076 ( 0.0000, 0.0000, 0.0000) 28 O 1.972990 4.674043 24.661010 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196318 6.211250 20.169405 ( 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 0.018020 6.223646 23.315103 ( 0.0000, 0.0000, 0.0000) 38 O 3.188392 6.209039 22.709527 ( 0.0000, 0.0000, 0.0000) 39 O 1.252098 7.768659 21.387826 ( 0.0000, 0.0000, 0.0000) 40 O 5.126114 7.767802 21.397525 ( 0.0000, 0.0000, 0.0000) 41 O 0.003088 6.203900 25.784729 ( 0.0000, 0.0000, 0.0000) 42 O 4.436535 7.764185 24.593929 ( 0.0000, 0.0000, 0.0000) 43 O 1.981724 7.763650 24.608154 ( 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 -0.007931 -0.010113 21.416055 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187533 1.534680 21.445851 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211358 -0.034173 24.873271 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006340 1.442716 24.641026 ( 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 -0.006473 3.105878 21.428862 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187151 4.677653 21.445861 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218161 3.101192 24.683940 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.006866 4.761946 24.641746 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008206 6.221457 21.416619 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185428 7.768940 21.457971 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211816 6.235966 24.874902 ( 0.0000, 0.0000, 0.0000) 70 O 3.214659 6.223285 26.567590 ( 0.0000, 0.0000, 0.0000) 71 O 3.218177 3.094966 26.601707 ( 0.0000, 0.0000, 0.0000) 72 O 3.214855 -0.021298 26.565918 ( 0.0000, 0.0000, 0.0000) 73 O 1.971143 1.527974 24.657073 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017059 7.766087 24.601253 ( 0.0000, 0.0000, 1.1000) 75 H 0.706028 3.097632 26.588476 ( 0.0000, 0.0000, 0.0000) 76 O 2.225692 3.090142 27.416246 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:27:50 -2.72 +inf -544.751314 3 1 -0.0022 iter: 2 05:28:49 -1.71 -1.78 -596.539860 29 1 -0.0010 iter: 3 05:29:49 -1.94 -1.32 -540.123121 37 1 -0.0032 iter: 4 05:30:49 -2.95 -2.42 -539.930027 4 1 -0.0028 iter: 5 05:31:48 -3.47 -2.70 -539.885632 3 1 -0.0038 iter: 6 05:32:48 -4.03 -2.97 -539.885238 3 1 -0.0029 iter: 7 05:33:47 -4.27 -2.90 -539.862558 3 1 -0.0028 iter: 8 05:34:47 -4.66 -3.32 -539.859790 3 1 -0.0046 iter: 9 05:35:46 -5.23 -3.49 -539.859961 3 1 -0.0003 iter: 10 05:36:46 -5.30 -3.42 -539.858106 2 1 +0.0007 iter: 11 05:37:45 -5.61 -3.55 -539.857730 2 1 +0.0019 iter: 12 05:38:45 -5.37 -3.63 -539.857100 3 1 +0.0017 iter: 13 05:39:44 -5.34 -3.69 -539.856914 2 1 +0.0025 iter: 14 05:40:43 -5.69 -3.69 -539.860682 2 1 +0.0025 iter: 15 05:41:43 -5.58 -3.32 -539.856806 2 1 +0.0028 iter: 16 05:42:42 -5.59 -3.77 -539.856737 2 1 +0.0030 iter: 17 05:43:42 -5.68 -3.85 -539.856729 2 1 +0.0031 iter: 18 05:44:41 -5.96 -4.05 -539.856698 2 1 +0.0037 iter: 19 05:45:41 -6.00 -3.78 -539.856663 2 1 +0.0034 iter: 20 05:46:40 -6.49 -4.19 -539.856589 2 1 +0.0047 Converged after 20 iterations. Dipole moment: (-61.364498, -44.124802, -0.340617) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.003453) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000005) 1 O ( 0.000000, 0.000000, 0.000021) 2 O ( 0.000000, 0.000000, 0.000011) 3 O ( 0.000000, 0.000000, 0.000011) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, -0.000004) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000057) 9 O ( 0.000000, 0.000000, -0.000003) 10 O ( 0.000000, 0.000000, 0.000006) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, -0.000053) 13 O ( 0.000000, 0.000000, -0.000013) 14 O ( 0.000000, 0.000000, 0.000005) 15 O ( 0.000000, 0.000000, 0.000027) 16 O ( 0.000000, 0.000000, 0.000011) 17 O ( 0.000000, 0.000000, 0.000011) 18 O ( 0.000000, 0.000000, 0.000004) 19 O ( 0.000000, 0.000000, -0.000006) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000010) 23 O ( 0.000000, 0.000000, -0.000007) 24 O ( 0.000000, 0.000000, 0.000006) 25 O ( 0.000000, 0.000000, 0.000004) 26 O ( 0.000000, 0.000000, -0.000022) 27 O ( 0.000000, 0.000000, -0.000014) 28 O ( 0.000000, 0.000000, -0.000025) 29 O ( 0.000000, 0.000000, 0.000006) 30 O ( 0.000000, 0.000000, 0.000021) 31 O ( 0.000000, 0.000000, 0.000011) 32 O ( 0.000000, 0.000000, 0.000011) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, -0.000003) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000047) 38 O ( 0.000000, 0.000000, -0.000003) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000004) 41 O ( 0.000000, 0.000000, -0.000124) 42 O ( 0.000000, 0.000000, 0.000014) 43 O ( 0.000000, 0.000000, 0.000013) 44 O ( 0.000000, 0.000000, 0.000110) 45 O ( 0.000000, 0.000000, 0.000057) 46 O ( 0.000000, 0.000000, 0.000105) 47 Ru ( 0.000000, 0.000000, 0.000111) 48 Ru ( 0.000000, 0.000000, 0.000249) 49 Ru ( 0.000000, 0.000000, -0.000005) 50 Ru ( 0.000000, 0.000000, -0.000015) 51 Ru ( 0.000000, 0.000000, -0.000072) 52 Ru ( 0.000000, 0.000000, 0.000048) 53 Ru ( 0.000000, 0.000000, 0.000044) 54 Ru ( 0.000000, 0.000000, -0.000222) 55 Ru ( 0.000000, 0.000000, 0.000151) 56 Ru ( 0.000000, 0.000000, 0.000212) 57 Ru ( 0.000000, 0.000000, -0.000034) 58 Ru ( 0.000000, 0.000000, -0.000022) 59 Ru ( 0.000000, 0.000000, 0.000138) 60 Ru ( 0.000000, 0.000000, 0.000047) 61 Ru ( 0.000000, 0.000000, -0.000682) 62 Ru ( 0.000000, 0.000000, -0.000447) 63 Ru ( 0.000000, 0.000000, 0.000121) 64 Ru ( 0.000000, 0.000000, 0.000550) 65 Ru ( 0.000000, 0.000000, -0.000004) 66 Ru ( 0.000000, 0.000000, 0.000018) 67 Ru ( 0.000000, 0.000000, -0.000051) 68 Ru ( 0.000000, 0.000000, -0.000045) 69 Ru ( 0.000000, 0.000000, 0.000053) 70 O ( 0.000000, 0.000000, 0.000004) 71 O ( 0.000000, 0.000000, 0.000535) 72 O ( 0.000000, 0.000000, -0.000002) 73 O ( 0.000000, 0.000000, -0.000025) 74 Ni ( 0.000000, 0.000000, 0.001051) 75 H ( 0.000000, 0.000000, -0.000001) 76 O ( 0.000000, 0.000000, 0.000769) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.661271 Potential: -575.389315 External: +0.000000 XC: -398.743077 Entropy (-ST): -0.480818 Local: +24.854941 -------------------------- Free energy: -540.096998 Extrapolated: -539.856589 Dipole-layer corrected work functions: 5.704630, 6.738031 eV Spin contamination: 0.002586 electrons Fermi level: -6.22133 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28454 0.25991 -6.28435 0.25970 0 347 -6.26220 0.23123 -6.26209 0.23108 0 348 -6.21294 0.15272 -6.21292 0.15268 0 349 -6.17466 0.09408 -6.17460 0.09400 1 346 -6.29203 0.26814 -6.29181 0.26790 1 347 -6.26838 0.23976 -6.26811 0.23941 1 348 -6.24444 0.20451 -6.24405 0.20390 1 349 -6.20917 0.14650 -6.20904 0.14628 No gap Forces in eV/Ang: 0 O -0.01256 0.05589 -0.35177 1 O -0.00467 0.00816 0.50653 2 O -0.47410 -0.02083 -0.68820 3 O 0.47169 -0.01889 -0.68355 4 O 0.00018 0.00353 0.02457 5 O -0.02205 0.07297 0.37093 6 O -0.00679 0.01849 -0.04570 7 O 0.00319 0.01054 -0.06258 8 O 0.00087 0.00632 0.00291 9 O -0.00088 -0.00242 -0.00515 10 O -0.00920 -0.00207 0.00391 11 O 0.01040 -0.00225 0.00388 12 O -0.00549 0.00626 -0.00845 13 O -0.00928 -0.01084 0.01471 14 O 0.00481 -0.00162 -0.35682 15 O 0.02286 0.00074 0.47515 16 O -0.47407 0.02070 -0.68812 17 O 0.47173 0.01891 -0.68375 18 O -0.00074 -0.00040 -0.00368 19 O -0.03793 -0.00825 0.20180 20 O -0.00708 -0.02177 -0.04590 21 O 0.00328 -0.01405 -0.06299 22 O -0.00177 0.00089 0.01406 23 O -0.00432 0.00056 -0.04118 24 O -0.00931 0.00143 0.00405 25 O 0.00989 0.00050 0.00335 26 O 0.00021 0.00226 0.02523 27 O -0.00780 0.00099 0.01168 28 O 0.01173 -0.01036 -0.00051 29 O -0.01234 -0.05852 -0.35223 30 O -0.00461 -0.00728 0.50674 31 O -0.45095 0.00012 -0.70063 32 O 0.45602 0.00002 -0.69480 33 O -0.00028 -0.00307 0.02252 34 O -0.02245 -0.08980 0.37774 35 O 0.01413 -0.00183 -0.04193 36 O -0.02182 -0.00162 -0.03455 37 O -0.00481 -0.00791 0.00422 38 O -0.00128 -0.00057 -0.00645 39 O -0.00852 -0.00182 0.00222 40 O 0.00959 -0.00144 0.00238 41 O -0.00310 -0.01228 -0.00588 42 O -0.01993 -0.00975 -0.00593 43 O -0.00800 -0.00350 0.00281 44 O -0.00242 0.00048 1.35850 45 O 0.02742 0.00069 1.37045 46 O -0.00196 0.00055 1.35900 47 Ru 0.00244 0.02086 1.70096 48 Ru -0.02859 0.01199 -2.31709 49 Ru 0.02747 -0.03191 0.31111 50 Ru 0.02355 0.02502 -0.36264 51 Ru -0.00198 0.00767 0.00374 52 Ru -0.00170 -0.00887 0.01062 53 Ru -0.00164 -0.02476 -0.01292 54 Ru -0.01482 0.01405 0.00251 55 Ru -0.00570 0.00003 1.75893 56 Ru -0.02894 -0.01263 -2.31715 57 Ru -0.03440 -0.00356 0.44346 58 Ru 0.02386 -0.01945 -0.36216 59 Ru -0.00175 0.00011 -0.00448 60 Ru -0.00226 0.00751 0.01000 61 Ru 0.03532 -0.00431 0.00291 62 Ru -0.01304 -0.01827 0.00505 63 Ru 0.00244 -0.02121 1.70140 64 Ru 0.00724 -0.00003 -2.33181 65 Ru 0.02787 0.02238 0.31129 66 Ru 0.02334 0.00039 -0.44680 67 Ru -0.00182 -0.01103 0.00474 68 Ru -0.00052 -0.00035 0.00784 69 Ru -0.00615 0.01219 -0.00494 70 O 0.00364 0.01072 -0.02252 71 O -0.03900 -0.00609 0.05175 72 O 0.00668 -0.03878 -0.01390 73 O 0.01050 0.00420 0.00192 74 Ni 0.00309 -0.00327 0.01146 75 H -0.01556 -0.00239 -0.00378 76 O 0.03747 -0.00444 -0.00025 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196361 0.001673 20.169607 ( 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 0.019905 -0.016794 23.313791 ( 0.0000, 0.0000, 0.0000) 9 O 3.190311 0.001334 22.709691 ( 0.0000, 0.0000, 0.0000) 10 O 1.232852 1.557155 21.408167 ( 0.0000, 0.0000, 0.0000) 11 O 5.148758 1.558822 21.419352 ( 0.0000, 0.0000, 0.0000) 12 O 0.002702 0.000530 25.783800 ( 0.0000, 0.0000, 0.0000) 13 O 4.448563 1.512652 24.632415 ( 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 3.190722 3.106801 20.175476 ( 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 0.007578 3.104214 23.413021 ( 0.0000, 0.0000, 0.0000) 23 O 3.200149 3.106142 22.676868 ( 0.0000, 0.0000, 0.0000) 24 O 1.232719 4.654702 21.408366 ( 0.0000, 0.0000, 0.0000) 25 O 5.148159 4.652093 21.419989 ( 0.0000, 0.0000, 0.0000) 26 O -0.029583 3.097957 25.914825 ( 0.0000, 0.0000, 0.0000) 27 O 4.448564 4.690687 24.632224 ( 0.0000, 0.0000, 0.0000) 28 O 1.973150 4.673811 24.660932 ( 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 3.196317 6.211247 20.169746 ( 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 0.017974 6.223721 23.315212 ( 0.0000, 0.0000, 0.0000) 38 O 3.188375 6.209050 22.709441 ( 0.0000, 0.0000, 0.0000) 39 O 1.251994 7.768628 21.387848 ( 0.0000, 0.0000, 0.0000) 40 O 5.126251 7.767784 21.397502 ( 0.0000, 0.0000, 0.0000) 41 O 0.003038 6.203913 25.784538 ( 0.0000, 0.0000, 0.0000) 42 O 4.436186 7.764006 24.593924 ( 0.0000, 0.0000, 0.0000) 43 O 1.981494 7.763599 24.608345 ( 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 -0.007955 -0.010013 21.416084 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187510 1.534559 21.445973 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211339 -0.034514 24.873095 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006150 1.442927 24.641068 ( 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 -0.006494 3.105882 21.428783 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187120 4.677763 21.445976 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218648 3.101147 24.684006 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.006698 4.761676 24.641822 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008228 6.221317 21.416663 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185420 7.768939 21.458076 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211737 6.236153 24.874819 ( 0.0000, 0.0000, 0.0000) 70 O 3.214710 6.223360 26.567290 ( 0.0000, 0.0000, 0.0000) 71 O 3.217835 3.094932 26.602207 ( 0.0000, 0.0000, 0.0000) 72 O 3.214940 -0.021650 26.565736 ( 0.0000, 0.0000, 0.0000) 73 O 1.971278 1.528147 24.657101 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017131 7.766031 24.601457 ( 0.0000, 0.0000, 1.1000) 75 H 0.705856 3.097612 26.588439 ( 0.0000, 0.0000, 0.0000) 76 O 2.225891 3.090119 27.416393 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:49:13 -4.15 +inf -540.091706 3 1 +0.0043 iter: 2 05:50:12 -2.94 -2.39 -544.704748 3 1 +0.0072 iter: 3 05:51:12 -3.09 -1.71 -539.861254 4 1 +0.0070 iter: 4 05:52:11 -3.92 -3.31 -539.859308 3 1 +0.0086 iter: 5 05:53:11 -4.55 -3.48 -539.857539 3 1 +0.0015 iter: 6 05:54:10 -5.02 -3.73 -539.857719 3 1 +0.0009 iter: 7 05:55:09 -5.35 -3.71 -539.857017 3 1 +0.0009 iter: 8 05:56:09 -5.81 -3.92 -539.857083 3 1 +0.0012 iter: 9 05:57:08 -5.88 -3.98 -539.856764 2 1 +0.0024 iter: 10 05:58:07 -6.19 -4.22 -539.856763 2 1 +0.0043 Converged after 10 iterations. Dipole moment: (-61.344677, -44.070305, -0.338839) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002877) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000006) 1 O ( 0.000000, 0.000000, 0.000017) 2 O ( 0.000000, 0.000000, 0.000008) 3 O ( 0.000000, 0.000000, 0.000008) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, -0.000006) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000027) 9 O ( 0.000000, 0.000000, -0.000004) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, 0.000067) 13 O ( 0.000000, 0.000000, -0.000004) 14 O ( 0.000000, 0.000000, 0.000010) 15 O ( 0.000000, 0.000000, 0.000017) 16 O ( 0.000000, 0.000000, 0.000008) 17 O ( 0.000000, 0.000000, 0.000008) 18 O ( 0.000000, 0.000000, 0.000002) 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, -0.000024) 23 O ( 0.000000, 0.000000, -0.000006) 24 O ( 0.000000, 0.000000, 0.000002) 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, -0.000008) 29 O ( 0.000000, 0.000000, 0.000007) 30 O ( 0.000000, 0.000000, 0.000017) 31 O ( 0.000000, 0.000000, 0.000007) 32 O ( 0.000000, 0.000000, 0.000007) 33 O ( 0.000000, 0.000000, 0.000002) 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, 0.000020) 38 O ( 0.000000, 0.000000, -0.000005) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000003) 41 O ( 0.000000, 0.000000, 0.000025) 42 O ( 0.000000, 0.000000, 0.000010) 43 O ( 0.000000, 0.000000, 0.000010) 44 O ( 0.000000, 0.000000, 0.000069) 45 O ( 0.000000, 0.000000, 0.000079) 46 O ( 0.000000, 0.000000, 0.000068) 47 Ru ( 0.000000, 0.000000, 0.000094) 48 Ru ( 0.000000, 0.000000, 0.000256) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000009) 51 Ru ( 0.000000, 0.000000, -0.000039) 52 Ru ( 0.000000, 0.000000, 0.000026) 53 Ru ( 0.000000, 0.000000, 0.000058) 54 Ru ( 0.000000, 0.000000, 0.000187) 55 Ru ( 0.000000, 0.000000, 0.000108) 56 Ru ( 0.000000, 0.000000, 0.000248) 57 Ru ( 0.000000, 0.000000, -0.000017) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, 0.000007) 60 Ru ( 0.000000, 0.000000, 0.000026) 61 Ru ( 0.000000, 0.000000, -0.000486) 62 Ru ( 0.000000, 0.000000, 0.000049) 63 Ru ( 0.000000, 0.000000, 0.000098) 64 Ru ( 0.000000, 0.000000, 0.000130) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000011) 67 Ru ( 0.000000, 0.000000, -0.000019) 68 Ru ( 0.000000, 0.000000, -0.000109) 69 Ru ( 0.000000, 0.000000, 0.000060) 70 O ( 0.000000, 0.000000, 0.000024) 71 O ( 0.000000, 0.000000, 0.000269) 72 O ( 0.000000, 0.000000, 0.000022) 73 O ( 0.000000, 0.000000, -0.000009) 74 Ni ( 0.000000, 0.000000, 0.000450) 75 H ( 0.000000, 0.000000, -0.000001) 76 O ( 0.000000, 0.000000, 0.000430) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.550873 Potential: -575.241630 External: +0.000000 XC: -398.768831 Entropy (-ST): -0.480714 Local: +24.843181 -------------------------- Free energy: -540.097120 Extrapolated: -539.856763 Dipole-layer corrected work functions: 5.707229, 6.735237 eV Spin contamination: 0.001253 electrons Fermi level: -6.22123 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28445 0.25992 -6.28431 0.25976 0 347 -6.26209 0.23121 -6.26200 0.23108 0 348 -6.21291 0.15282 -6.21283 0.15270 0 349 -6.17446 0.09395 -6.17437 0.09382 1 346 -6.29210 0.26831 -6.29194 0.26813 1 347 -6.26821 0.23967 -6.26802 0.23942 1 348 -6.24385 0.20374 -6.24344 0.20308 1 349 -6.20935 0.14696 -6.20924 0.14678 No gap Forces in eV/Ang: 0 O -0.01248 0.05626 -0.35305 1 O -0.00461 0.00832 0.51693 2 O -0.46958 -0.02056 -0.69321 3 O 0.46722 -0.01848 -0.68854 4 O 0.00055 0.00002 0.03137 5 O -0.02268 0.07240 0.37581 6 O -0.00625 0.01925 -0.04214 7 O 0.00306 0.01043 -0.06026 8 O -0.00260 0.01377 0.00446 9 O 0.00046 -0.00025 -0.00853 10 O -0.00886 -0.00313 0.00710 11 O 0.01061 -0.00178 0.00384 12 O -0.00136 -0.00855 -0.01774 13 O -0.00353 -0.01323 0.01217 14 O 0.00440 -0.00164 -0.35895 15 O 0.02352 0.00076 0.48299 16 O -0.46952 0.02044 -0.69312 17 O 0.46724 0.01850 -0.68873 18 O 0.00103 -0.00107 0.00312 19 O -0.03983 -0.00825 0.20788 20 O -0.00633 -0.02249 -0.04258 21 O 0.00295 -0.01389 -0.06094 22 O 0.00385 0.00191 0.02484 23 O 0.00166 0.00063 -0.05276 24 O -0.00943 0.00132 0.00697 25 O 0.01017 -0.00133 0.00284 26 O 0.00900 0.00378 0.02542 27 O -0.00065 0.00108 0.00991 28 O 0.00647 -0.01846 0.00877 29 O -0.01226 -0.05897 -0.35357 30 O -0.00455 -0.00748 0.51688 31 O -0.44708 0.00012 -0.70506 32 O 0.45209 0.00000 -0.69942 33 O 0.00031 0.00057 0.02900 34 O -0.02295 -0.08957 0.38229 35 O 0.01468 -0.00192 -0.03779 36 O -0.02223 -0.00175 -0.03079 37 O -0.00996 -0.01497 0.00860 38 O -0.00080 -0.00554 -0.01117 39 O -0.00299 -0.00257 0.00245 40 O 0.00450 -0.00250 0.00320 41 O -0.00168 0.00098 -0.01545 42 O -0.02502 -0.01277 -0.00430 43 O -0.01482 -0.00523 0.00714 44 O -0.00205 0.00034 1.35175 45 O 0.02667 0.00065 1.36378 46 O -0.00161 0.00069 1.35232 47 Ru 0.00253 0.02070 1.68839 48 Ru -0.02878 0.01234 -2.32018 49 Ru 0.02785 -0.03271 0.31057 50 Ru 0.02266 0.02488 -0.36001 51 Ru 0.00021 -0.00030 -0.00417 52 Ru -0.00412 0.01151 0.00329 53 Ru 0.00120 0.00558 0.00434 54 Ru 0.01156 -0.01185 -0.00394 55 Ru -0.00577 0.00003 1.74559 56 Ru -0.02915 -0.01294 -2.32025 57 Ru -0.03276 -0.00400 0.44705 58 Ru 0.02294 -0.01930 -0.35981 59 Ru 0.00009 -0.00037 -0.00588 60 Ru -0.00420 -0.01256 0.00522 61 Ru -0.04924 -0.00146 0.02735 62 Ru 0.00987 0.00845 0.00267 63 Ru 0.00254 -0.02105 1.68878 64 Ru 0.00716 -0.00005 -2.33439 65 Ru 0.02822 0.02392 0.31133 66 Ru 0.02334 0.00027 -0.44280 67 Ru -0.00024 0.00110 -0.00444 68 Ru -0.00183 -0.00112 -0.00996 69 Ru 0.00387 -0.00667 0.00789 70 O 0.00313 0.00966 -0.01589 71 O -0.09338 -0.00972 0.05172 72 O 0.00611 -0.05140 -0.00954 73 O 0.00478 0.00932 0.00838 74 Ni 0.00299 -0.00551 0.01404 75 H -0.00744 -0.00253 0.00263 76 O 0.07628 -0.00611 -0.06113 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196679 0.002979 20.184456 ( 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 0.021579 -0.017852 23.317345 ( 0.0000, 0.0000, 0.0000) 9 O 3.188831 -0.000014 22.707620 ( 0.0000, 0.0000, 0.0000) 10 O 1.227386 1.554474 21.411071 ( 0.0000, 0.0000, 0.0000) 11 O 5.155791 1.556405 21.422042 ( 0.0000, 0.0000, 0.0000) 12 O 0.000340 -0.004491 25.774780 ( 0.0000, 0.0000, 0.0000) 13 O 4.444603 1.504517 24.637743 ( 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 3.191998 3.106460 20.171668 ( 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 0.008960 3.105529 23.423318 ( 0.0000, 0.0000, 0.0000) 23 O 3.198019 3.106692 22.638078 ( 0.0000, 0.0000, 0.0000) 24 O 1.227031 4.656546 21.411657 ( 0.0000, 0.0000, 0.0000) 25 O 5.155164 4.653084 21.422434 ( 0.0000, 0.0000, 0.0000) 26 O -0.025472 3.100851 25.926430 ( 0.0000, 0.0000, 0.0000) 27 O 4.445668 4.693403 24.637215 ( 0.0000, 0.0000, 0.0000) 28 O 1.978805 4.664156 24.657506 ( 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 3.196363 6.211487 20.182893 ( 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 0.016286 6.227964 23.319554 ( 0.0000, 0.0000, 0.0000) 38 O 3.187892 6.209385 22.706016 ( 0.0000, 0.0000, 0.0000) 39 O 1.248656 7.767491 21.388496 ( 0.0000, 0.0000, 0.0000) 40 O 5.131017 7.767159 21.395834 ( 0.0000, 0.0000, 0.0000) 41 O 0.001089 6.205810 25.775872 ( 0.0000, 0.0000, 0.0000) 42 O 4.422495 7.757181 24.595094 ( 0.0000, 0.0000, 0.0000) 43 O 1.972190 7.761858 24.617724 ( 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 -0.008641 -0.007249 21.416852 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186652 1.530916 21.449536 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210645 -0.044965 24.867349 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000998 1.448577 24.642333 ( 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 -0.007001 3.105988 21.425767 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186048 4.681198 21.449409 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.231977 3.099933 24.687580 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.002118 4.754072 24.644391 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008844 6.217458 21.417894 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185065 7.768947 21.460928 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209290 6.242179 24.871843 ( 0.0000, 0.0000, 0.0000) 70 O 3.216641 6.224978 26.557010 ( 0.0000, 0.0000, 0.0000) 71 O 3.202125 3.094203 26.620960 ( 0.0000, 0.0000, 0.0000) 72 O 3.218020 -0.032372 26.559592 ( 0.0000, 0.0000, 0.0000) 73 O 1.975933 1.536244 24.658334 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.019975 7.763731 24.609187 ( 0.0000, 0.0000, 1.1000) 75 H 0.701142 3.097095 26.587923 ( 0.0000, 0.0000, 0.0000) 76 O 2.235578 3.089758 27.417597 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:00:41 -1.81 +inf -544.832703 4 1 +0.0015 iter: 2 06:01:41 -1.61 -1.79 -591.256663 34 1 +0.0002 iter: 3 06:02:41 -1.80 -1.33 -541.497477 35 1 +0.0011 iter: 4 06:03:40 -2.78 -2.00 -539.973572 4 1 +0.0023 iter: 5 06:04:40 -3.43 -2.55 -539.888635 3 1 +0.0026 iter: 6 06:05:39 -3.55 -2.68 -539.901902 3 1 +0.0014 iter: 7 06:06:39 -4.21 -2.55 -539.824475 3 1 +0.0019 iter: 8 06:07:39 -4.35 -2.85 -539.814372 3 1 +0.0023 iter: 9 06:08:38 -4.54 -2.95 -539.808996 3 1 +0.0009 iter: 10 06:09:37 -4.36 -3.00 -539.810373 2 1 +0.0004 iter: 11 06:10:37 -4.88 -2.92 -539.804777 2 1 +0.0004 iter: 12 06:11:36 -4.42 -3.05 -539.799046 3 1 +0.0006 iter: 13 06:12:36 -4.33 -3.17 -539.799974 3 1 +0.0007 iter: 14 06:13:35 -4.81 -3.08 -539.809024 2 1 +0.0005 iter: 15 06:14:34 -4.66 -2.96 -539.795814 3 1 +0.0007 iter: 16 06:15:34 -4.34 -3.38 -539.794959 3 1 +0.0003 iter: 17 06:16:33 -4.53 -3.41 -539.794989 2 1 +0.0001 iter: 18 06:17:33 -4.71 -3.48 -539.794750 2 1 +0.0007 iter: 19 06:18:32 -4.81 -3.43 -539.793900 3 1 +0.0007 iter: 20 06:19:32 -5.28 -3.72 -539.793777 2 1 +0.0008 iter: 21 06:20:31 -5.87 -3.78 -539.793560 2 1 +0.0010 iter: 22 06:21:31 -6.19 -3.70 -539.793575 2 1 +0.0007 iter: 23 06:22:31 -6.05 -3.83 -539.793352 2 1 +0.0011 iter: 24 06:23:31 -6.22 -3.89 -539.793334 2 1 +0.0005 iter: 25 06:24:30 -6.74 -3.81 -539.793640 2 1 +0.0012 iter: 26 06:25:30 -6.55 -3.79 -539.793426 2 1 +0.0000 iter: 27 06:26:30 -6.29 -3.96 -539.793383 2 1 +0.0013 iter: 28 06:27:29 -7.00 -3.94 -539.793563 2 1 -0.0003 iter: 29 06:28:29 -6.35 -3.90 -539.793455 2 1 +0.0015 iter: 30 06:29:28 -6.12 -4.11 -539.793455 2 1 -0.0009 Converged after 30 iterations. Dipole moment: (-61.027055, -42.146024, -0.309904) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000719) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000031) 2 O ( 0.000000, 0.000000, -0.000002) 3 O ( 0.000000, 0.000000, -0.000002) 4 O ( 0.000000, 0.000000, 0.000004) 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, 0.000010) 9 O ( 0.000000, 0.000000, 0.000003) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000112) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000032) 16 O ( 0.000000, 0.000000, -0.000002) 17 O ( 0.000000, 0.000000, -0.000002) 18 O ( 0.000000, 0.000000, 0.000003) 19 O ( 0.000000, 0.000000, 0.000004) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000013) 23 O ( 0.000000, 0.000000, 0.000004) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, 0.000015) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000031) 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, -0.000001) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000008) 38 O ( 0.000000, 0.000000, 0.000003) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000096) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000122) 45 O ( 0.000000, 0.000000, -0.000106) 46 O ( 0.000000, 0.000000, -0.000122) 47 Ru ( 0.000000, 0.000000, -0.000005) 48 Ru ( 0.000000, 0.000000, -0.000443) 49 Ru ( 0.000000, 0.000000, 0.000020) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000016) 52 Ru ( 0.000000, 0.000000, 0.000072) 53 Ru ( 0.000000, 0.000000, 0.000020) 54 Ru ( 0.000000, 0.000000, 0.000379) 55 Ru ( 0.000000, 0.000000, 0.000009) 56 Ru ( 0.000000, 0.000000, -0.000444) 57 Ru ( 0.000000, 0.000000, 0.000012) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, -0.000054) 60 Ru ( 0.000000, 0.000000, 0.000073) 61 Ru ( 0.000000, 0.000000, -0.000107) 62 Ru ( 0.000000, 0.000000, 0.000328) 63 Ru ( 0.000000, 0.000000, -0.000004) 64 Ru ( 0.000000, 0.000000, -0.000513) 65 Ru ( 0.000000, 0.000000, 0.000022) 66 Ru ( 0.000000, 0.000000, -0.000005) 67 Ru ( 0.000000, 0.000000, -0.000007) 68 Ru ( 0.000000, 0.000000, -0.000030) 69 Ru ( 0.000000, 0.000000, 0.000020) 70 O ( 0.000000, 0.000000, 0.000014) 71 O ( 0.000000, 0.000000, 0.000069) 72 O ( 0.000000, 0.000000, 0.000015) 73 O ( 0.000000, 0.000000, 0.000002) 74 Ni ( 0.000000, 0.000000, 0.000025) 75 H ( 0.000000, 0.000000, 0.000000) 76 O ( 0.000000, 0.000000, 0.000095) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +414.576111 Potential: -579.132757 External: +0.000000 XC: -399.858234 Entropy (-ST): -0.481648 Local: +24.862249 -------------------------- Free energy: -540.034279 Extrapolated: -539.793455 Dipole-layer corrected work functions: 5.704809, 6.645030 eV Spin contamination: 0.001817 electrons Fermi level: -6.17492 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.23580 0.25721 -6.23595 0.25739 0 347 -6.21542 0.23070 -6.21559 0.23095 0 348 -6.16184 0.14499 -6.16180 0.14492 0 349 -6.12895 0.09503 -6.12896 0.09504 1 346 -6.24708 0.26965 -6.24732 0.26990 1 347 -6.22012 0.23726 -6.22011 0.23725 1 348 -6.19567 0.20076 -6.19546 0.20043 1 349 -6.16416 0.14880 -6.16421 0.14889 No gap Forces in eV/Ang: 0 O -0.01306 0.05658 -0.34921 1 O -0.00578 0.00739 0.52451 2 O -0.46859 -0.02093 -0.69050 3 O 0.46615 -0.01803 -0.68592 4 O 0.00812 -0.05937 -0.23591 5 O -0.02268 0.07381 0.36467 6 O -0.00956 0.00680 -0.03727 7 O 0.00659 -0.00210 -0.05514 8 O -0.03236 0.03736 -0.00263 9 O 0.01214 0.00524 0.15676 10 O 0.10678 0.02929 -0.03446 11 O -0.17363 0.02329 -0.00460 12 O 0.01241 0.07356 0.20041 13 O 0.14125 0.08844 -0.00550 14 O 0.00529 -0.00239 -0.36078 15 O 0.02664 0.00084 0.49222 16 O -0.46843 0.02077 -0.69047 17 O 0.46582 0.01792 -0.68626 18 O -0.00811 -0.00023 0.06483 19 O -0.04002 -0.00934 0.20380 20 O -0.00993 -0.01079 -0.03648 21 O 0.00689 -0.00231 -0.05439 22 O -0.06688 -0.01984 -0.11997 23 O 0.04763 -0.01922 0.62845 24 O 0.10997 -0.02936 -0.03329 25 O -0.16834 -0.01394 -0.00421 26 O -0.44865 -0.02571 -0.29134 27 O 0.11437 -0.02401 0.01184 28 O -0.03559 0.08574 0.02726 29 O -0.01279 -0.06061 -0.35039 30 O -0.00552 -0.00549 0.52495 31 O -0.44987 0.00010 -0.70314 32 O 0.45445 -0.00007 -0.69669 33 O 0.00863 0.03568 -0.21835 34 O -0.02218 -0.09984 0.37265 35 O 0.00563 0.00009 -0.02576 36 O -0.01266 0.00021 -0.01555 37 O -0.00215 -0.11640 0.00100 38 O 0.00142 -0.01846 0.14704 39 O 0.03380 0.00695 0.01368 40 O -0.09011 0.00347 0.01827 41 O 0.01626 -0.09053 0.20637 42 O 0.30070 0.06919 -0.09191 43 O 0.08122 -0.03338 -0.09355 44 O -0.00283 -0.00705 1.36332 45 O 0.03207 -0.00023 1.36488 46 O -0.00258 0.00854 1.36319 47 Ru 0.00250 0.02311 1.69493 48 Ru -0.03362 0.02750 -2.31042 49 Ru 0.03163 -0.04170 0.39850 50 Ru 0.02285 0.01998 -0.36426 51 Ru 0.03695 -0.14126 0.03433 52 Ru 0.00733 0.06816 -0.21848 53 Ru -0.20167 0.30929 0.03731 54 Ru 0.18406 -0.20855 -0.04231 55 Ru -0.00551 0.00022 1.75183 56 Ru -0.03342 -0.02695 -2.31089 57 Ru -0.03704 -0.00593 0.43161 58 Ru 0.02278 -0.01137 -0.36465 59 Ru 0.04288 -0.02387 0.10230 60 Ru 0.00976 -0.05223 -0.23561 61 Ru -0.36740 -0.01468 -0.04872 62 Ru 0.17608 0.25927 -0.08727 63 Ru 0.00255 -0.02373 1.69546 64 Ru 0.00965 -0.00153 -2.32384 65 Ru 0.03147 0.03529 0.39047 66 Ru 0.02614 -0.00026 -0.43177 67 Ru 0.02531 0.16121 0.03450 68 Ru -0.00760 -0.01153 -0.04565 69 Ru -0.15977 -0.34302 -0.22971 70 O -0.02014 -0.00942 0.38758 71 O 1.17069 0.02352 -0.98353 72 O 0.00769 -0.01529 0.10014 73 O -0.01608 -0.09361 -0.00211 74 Ni -0.13937 0.01985 -0.21578 75 H 0.29854 0.00561 0.34095 76 O -0.99480 -0.00621 0.81881 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196382 0.001715 20.170879 ( 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 0.019918 -0.016485 23.314049 ( 0.0000, 0.0000, 0.0000) 9 O 3.190257 0.001215 22.709548 ( 0.0000, 0.0000, 0.0000) 10 O 1.232423 1.557004 21.408374 ( 0.0000, 0.0000, 0.0000) 11 O 5.149232 1.558680 21.419534 ( 0.0000, 0.0000, 0.0000) 12 O 0.002488 0.000397 25.783335 ( 0.0000, 0.0000, 0.0000) 13 O 4.448248 1.511983 24.633226 ( 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 3.190725 3.106758 20.175323 ( 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 0.007526 3.104284 23.413979 ( 0.0000, 0.0000, 0.0000) 23 O 3.200042 3.106167 22.674431 ( 0.0000, 0.0000, 0.0000) 24 O 1.232274 4.654777 21.408585 ( 0.0000, 0.0000, 0.0000) 25 O 5.148615 4.652099 21.420136 ( 0.0000, 0.0000, 0.0000) 26 O -0.029995 3.098140 25.915865 ( 0.0000, 0.0000, 0.0000) 27 O 4.448338 4.690768 24.632899 ( 0.0000, 0.0000, 0.0000) 28 O 1.973643 4.673032 24.661027 ( 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 3.196315 6.211241 20.170894 ( 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 0.017662 6.223386 23.315577 ( 0.0000, 0.0000, 0.0000) 38 O 3.188299 6.208962 22.709186 ( 0.0000, 0.0000, 0.0000) 39 O 1.251660 7.768508 21.387992 ( 0.0000, 0.0000, 0.0000) 40 O 5.126629 7.767688 21.397629 ( 0.0000, 0.0000, 0.0000) 41 O 0.002916 6.203692 25.784196 ( 0.0000, 0.0000, 0.0000) 42 O 4.435158 7.763389 24.593607 ( 0.0000, 0.0000, 0.0000) 43 O 1.980740 7.763318 24.608594 ( 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 -0.008011 -0.009836 21.416154 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187386 1.534360 21.446265 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211120 -0.035332 24.872661 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005806 1.443246 24.641228 ( 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 -0.006529 3.105868 21.428569 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186973 4.677901 21.446259 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.219269 3.100915 24.684469 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.006394 4.761155 24.642132 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008292 6.221028 21.416779 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185370 7.768891 21.458290 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211405 6.236367 24.874444 ( 0.0000, 0.0000, 0.0000) 70 O 3.214881 6.223874 26.566642 ( 0.0000, 0.0000, 0.0000) 71 O 3.216611 3.094592 26.603452 ( 0.0000, 0.0000, 0.0000) 72 O 3.215300 -0.023873 26.565215 ( 0.0000, 0.0000, 0.0000) 73 O 1.971694 1.528520 24.657330 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017203 7.765833 24.602020 ( 0.0000, 0.0000, 1.1000) 75 H 0.705375 3.097487 26.588651 ( 0.0000, 0.0000, 0.0000) 76 O 2.226583 3.089873 27.417080 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:32:01 -1.79 +inf -546.750602 4 1 -0.0019 iter: 2 06:33:01 -1.35 -1.65 -642.540624 35 1 -0.0002 iter: 3 06:34:00 -1.59 -1.20 -541.176074 37 1 -0.0000 iter: 4 06:34:59 -2.10 -2.07 -540.131786 4 1 -0.0013 iter: 5 06:35:59 -2.61 -2.42 -540.103402 3 1 -0.0018 iter: 6 06:36:58 -3.20 -2.43 -540.058854 3 1 +0.0002 iter: 7 06:37:58 -3.46 -2.45 -539.892232 3 1 +0.0007 iter: 8 06:38:57 -3.74 -2.81 -539.903198 3 1 +0.0003 iter: 9 06:39:57 -3.99 -2.72 -539.877671 2 1 -0.0015 iter: 10 06:40:56 -4.35 -2.90 -539.878793 3 1 -0.0019 iter: 11 06:41:56 -4.13 -2.88 -539.868551 3 1 -0.0010 iter: 12 06:42:55 -4.27 -3.03 -539.862168 2 1 -0.0005 iter: 13 06:43:55 -4.24 -3.21 -539.861632 3 1 -0.0005 iter: 14 06:44:54 -4.41 -3.20 -539.859189 2 1 -0.0009 iter: 15 06:45:54 -4.71 -3.34 -539.860693 2 1 -0.0000 iter: 16 06:46:54 -4.70 -3.25 -539.857764 2 1 -0.0006 iter: 17 06:47:53 -4.73 -3.49 -539.857947 2 1 +0.0005 iter: 18 06:48:53 -4.86 -3.48 -539.857129 2 1 +0.0001 iter: 19 06:49:53 -5.10 -3.58 -539.857459 2 1 +0.0013 iter: 20 06:50:52 -5.26 -3.54 -539.857025 2 1 +0.0014 iter: 21 06:51:52 -5.50 -3.62 -539.857219 2 1 +0.0010 iter: 22 06:52:52 -5.80 -3.59 -539.857030 2 1 +0.0013 iter: 23 06:53:51 -6.16 -3.64 -539.857279 2 1 +0.0007 iter: 24 06:54:51 -6.16 -3.60 -539.857021 2 1 +0.0005 iter: 25 06:55:50 -6.39 -3.67 -539.857139 1 1 +0.0006 iter: 26 06:56:50 -6.57 -3.65 -539.857066 2 1 +0.0003 iter: 27 06:57:50 -7.00 -3.68 -539.857148 2 1 +0.0002 iter: 28 06:58:49 -6.82 -3.66 -539.856992 2 1 -0.0000 iter: 29 06:59:49 -6.73 -3.72 -539.857060 2 1 +0.0000 iter: 30 07:00:48 -6.84 -3.71 -539.857014 2 1 -0.0002 iter: 31 07:01:47 -6.92 -3.73 -539.857184 2 1 -0.0001 iter: 32 07:02:46 -6.63 -3.69 -539.857020 2 1 -0.0003 iter: 33 07:03:46 -6.47 -3.76 -539.857087 2 1 -0.0001 iter: 34 07:04:45 -6.14 -3.76 -539.856956 2 1 -0.0005 iter: 35 07:05:44 -6.18 -3.84 -539.857126 2 1 -0.0001 iter: 36 07:06:44 -6.09 -3.77 -539.856918 2 1 -0.0006 iter: 37 07:07:44 -5.74 -3.86 -539.856916 2 1 -0.0001 iter: 38 07:08:43 -5.67 -3.86 -539.856895 2 1 -0.0008 iter: 39 07:09:43 -6.27 -3.76 -539.857045 2 1 -0.0003 iter: 40 07:10:42 -6.10 -3.80 -539.856877 2 1 -0.0012 iter: 41 07:11:42 -6.00 -3.83 -539.856857 2 1 -0.0007 iter: 42 07:12:42 -6.25 -3.81 -539.856829 2 1 -0.0018 iter: 43 07:13:41 -6.55 -3.78 -539.857164 2 1 -0.0014 iter: 44 07:14:41 -6.25 -3.73 -539.856804 2 1 -0.0028 iter: 45 07:15:40 -6.27 -3.82 -539.856790 2 1 -0.0027 iter: 46 07:16:40 -6.27 -3.82 -539.856764 2 1 -0.0039 iter: 47 07:17:40 -5.69 -3.83 -539.859317 3 1 -0.0041 iter: 48 07:18:39 -5.45 -3.41 -539.856685 2 1 -0.0053 iter: 49 07:19:39 -5.94 -3.94 -539.856655 2 1 -0.0062 iter: 50 07:20:38 -6.55 -4.45 -539.856645 2 1 -0.0070 Converged after 50 iterations. Dipole moment: (-61.252821, -43.847334, -0.338928) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.004448) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000003) 1 O ( 0.000000, 0.000000, -0.000036) 2 O ( 0.000000, 0.000000, 0.000004) 3 O ( 0.000000, 0.000000, 0.000004) 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, -0.000000) 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, -0.000173) 13 O ( 0.000000, 0.000000, -0.000006) 14 O ( 0.000000, 0.000000, 0.000004) 15 O ( 0.000000, 0.000000, -0.000041) 16 O ( 0.000000, 0.000000, 0.000004) 17 O ( 0.000000, 0.000000, 0.000004) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000004) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000019) 23 O ( 0.000000, 0.000000, 0.000006) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000015) 27 O ( 0.000000, 0.000000, -0.000007) 28 O ( 0.000000, 0.000000, -0.000005) 29 O ( 0.000000, 0.000000, 0.000004) 30 O ( 0.000000, 0.000000, -0.000036) 31 O ( 0.000000, 0.000000, 0.000005) 32 O ( 0.000000, 0.000000, 0.000004) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000003) 38 O ( 0.000000, 0.000000, 0.000004) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, -0.000187) 42 O ( 0.000000, 0.000000, -0.000005) 43 O ( 0.000000, 0.000000, -0.000005) 44 O ( 0.000000, 0.000000, -0.000176) 45 O ( 0.000000, 0.000000, -0.000138) 46 O ( 0.000000, 0.000000, -0.000176) 47 Ru ( 0.000000, 0.000000, 0.000090) 48 Ru ( 0.000000, 0.000000, -0.000538) 49 Ru ( 0.000000, 0.000000, 0.000036) 50 Ru ( 0.000000, 0.000000, -0.000016) 51 Ru ( 0.000000, 0.000000, 0.000006) 52 Ru ( 0.000000, 0.000000, 0.000043) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, -0.000511) 55 Ru ( 0.000000, 0.000000, 0.000053) 56 Ru ( 0.000000, 0.000000, -0.000538) 57 Ru ( 0.000000, 0.000000, 0.000023) 58 Ru ( 0.000000, 0.000000, -0.000019) 59 Ru ( 0.000000, 0.000000, -0.000010) 60 Ru ( 0.000000, 0.000000, 0.000043) 61 Ru ( 0.000000, 0.000000, 0.000131) 62 Ru ( 0.000000, 0.000000, -0.000561) 63 Ru ( 0.000000, 0.000000, 0.000091) 64 Ru ( 0.000000, 0.000000, -0.000799) 65 Ru ( 0.000000, 0.000000, 0.000036) 66 Ru ( 0.000000, 0.000000, -0.000031) 67 Ru ( 0.000000, 0.000000, 0.000014) 68 Ru ( 0.000000, 0.000000, -0.000008) 69 Ru ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000005) 71 O ( 0.000000, 0.000000, -0.000131) 72 O ( 0.000000, 0.000000, 0.000002) 73 O ( 0.000000, 0.000000, -0.000004) 74 Ni ( 0.000000, 0.000000, 0.000025) 75 H ( 0.000000, 0.000000, -0.000001) 76 O ( 0.000000, 0.000000, -0.000183) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +410.065396 Potential: -575.697591 External: +0.000000 XC: -398.836020 Entropy (-ST): -0.481125 Local: +24.852133 -------------------------- Free energy: -540.097207 Extrapolated: -539.856645 Dipole-layer corrected work functions: 5.703800, 6.732079 eV Spin contamination: 0.000849 electrons Fermi level: -6.21794 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28086 0.25959 -6.28125 0.26003 0 347 -6.25863 0.23098 -6.25894 0.23141 0 348 -6.20899 0.15179 -6.20910 0.15196 0 349 -6.17118 0.09396 -6.17137 0.09421 1 346 -6.28865 0.26814 -6.28896 0.26847 1 347 -6.26442 0.23901 -6.26475 0.23945 1 348 -6.24001 0.20286 -6.24053 0.20369 1 349 -6.20617 0.14715 -6.20628 0.14732 No gap Forces in eV/Ang: 0 O -0.01255 0.05566 -0.35361 1 O -0.00480 0.00761 0.51553 2 O -0.46980 -0.02076 -0.68551 3 O 0.46745 -0.01863 -0.68085 4 O -0.00167 -0.00298 -0.00871 5 O -0.02278 0.07352 0.37538 6 O -0.00570 0.01807 -0.04620 7 O 0.00251 0.00943 -0.06386 8 O -0.00391 -0.00055 0.00133 9 O 0.00071 -0.00206 0.00165 10 O 0.00690 0.00421 -0.00116 11 O -0.01083 0.00387 -0.00234 12 O 0.00006 0.00904 0.01270 13 O 0.00398 -0.00793 0.01602 14 O 0.00442 -0.00163 -0.35929 15 O 0.02349 0.00073 0.48311 16 O -0.46973 0.02065 -0.68542 17 O 0.46744 0.01865 -0.68106 18 O -0.00159 -0.00078 0.01667 19 O -0.03891 -0.00841 0.20197 20 O -0.00566 -0.02140 -0.04663 21 O 0.00224 -0.01297 -0.06448 22 O -0.00012 -0.00072 -0.00772 23 O 0.00214 -0.00282 0.04854 24 O 0.00702 -0.00551 -0.00150 25 O -0.01177 -0.00449 -0.00211 26 O -0.02303 -0.00399 -0.00186 27 O 0.00434 0.00322 0.01460 28 O -0.00605 -0.01131 0.01826 29 O -0.01230 -0.05849 -0.35412 30 O -0.00471 -0.00663 0.51567 31 O -0.44741 0.00011 -0.69760 32 O 0.45238 -0.00001 -0.69172 33 O -0.00135 -0.00075 -0.00748 34 O -0.02291 -0.09117 0.38253 35 O 0.01420 -0.00178 -0.04306 36 O -0.02161 -0.00164 -0.03564 37 O -0.00862 -0.01434 0.00481 38 O -0.00120 -0.00290 0.00204 39 O 0.00135 -0.00075 0.00218 40 O -0.00583 -0.00172 0.00375 41 O -0.00121 -0.01750 0.01472 42 O 0.03131 -0.00163 -0.00444 43 O -0.00218 -0.00557 -0.00506 44 O -0.00246 -0.00017 1.35934 45 O 0.02765 0.00063 1.37066 46 O -0.00201 0.00124 1.35986 47 Ru 0.00247 0.02104 1.70082 48 Ru -0.02908 0.01338 -2.31058 49 Ru 0.02811 -0.03363 0.32126 50 Ru 0.02292 0.02484 -0.36217 51 Ru 0.00225 -0.01218 0.00089 52 Ru -0.00029 0.00995 -0.01425 53 Ru -0.01592 0.02082 0.00808 54 Ru 0.01745 -0.01666 0.01082 55 Ru -0.00574 0.00004 1.75810 56 Ru -0.02947 -0.01393 -2.31074 57 Ru -0.03369 -0.00427 0.44013 58 Ru 0.02323 -0.01897 -0.36191 59 Ru 0.00292 -0.00232 0.00648 60 Ru -0.00014 -0.01008 -0.01599 61 Ru -0.04224 -0.00305 0.01746 62 Ru 0.01663 0.01745 0.01247 63 Ru 0.00249 -0.02140 1.70122 64 Ru 0.00742 -0.00015 -2.32382 65 Ru 0.02839 0.02474 0.32039 66 Ru 0.02329 0.00026 -0.44555 67 Ru 0.00082 0.01164 0.00094 68 Ru -0.00130 -0.00073 -0.00643 69 Ru -0.01184 -0.02808 -0.00106 70 O 0.00142 0.01090 0.01295 71 O 0.05078 -0.00906 -0.04681 72 O 0.00893 -0.05166 0.00007 73 O -0.00500 -0.00345 0.01394 74 Ni -0.01372 -0.00331 -0.00084 75 H -0.00048 -0.00187 0.01656 76 O -0.05692 -0.00378 0.05266 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196318 0.001608 20.170339 ( 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 0.019711 -0.016132 23.313874 ( 0.0000, 0.0000, 0.0000) 9 O 3.190385 0.001226 22.709496 ( 0.0000, 0.0000, 0.0000) 10 O 1.232661 1.557224 21.408195 ( 0.0000, 0.0000, 0.0000) 11 O 5.148872 1.558869 21.419308 ( 0.0000, 0.0000, 0.0000) 12 O 0.002567 0.000886 25.784036 ( 0.0000, 0.0000, 0.0000) 13 O 4.448250 1.512140 24.633605 ( 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 3.190533 3.106750 20.175789 ( 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 0.007355 3.104195 23.413619 ( 0.0000, 0.0000, 0.0000) 23 O 3.200171 3.106108 22.677008 ( 0.0000, 0.0000, 0.0000) 24 O 1.232522 4.654572 21.408358 ( 0.0000, 0.0000, 0.0000) 25 O 5.148218 4.651937 21.419910 ( 0.0000, 0.0000, 0.0000) 26 O -0.030765 3.097911 25.915719 ( 0.0000, 0.0000, 0.0000) 27 O 4.448332 4.690558 24.633124 ( 0.0000, 0.0000, 0.0000) 28 O 1.973348 4.673271 24.661806 ( 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 3.196267 6.211151 20.170453 ( 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 0.017471 6.222487 23.315425 ( 0.0000, 0.0000, 0.0000) 38 O 3.188257 6.208834 22.709242 ( 0.0000, 0.0000, 0.0000) 39 O 1.251737 7.768516 21.388069 ( 0.0000, 0.0000, 0.0000) 40 O 5.126423 7.767645 21.398030 ( 0.0000, 0.0000, 0.0000) 41 O 0.003026 6.203187 25.785001 ( 0.0000, 0.0000, 0.0000) 42 O 4.435953 7.763548 24.593183 ( 0.0000, 0.0000, 0.0000) 43 O 1.981062 7.763228 24.607587 ( 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 -0.008009 -0.009914 21.416087 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187357 1.534608 21.446229 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211061 -0.035055 24.872937 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005997 1.443048 24.641469 ( 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 -0.006532 3.105845 21.428710 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186947 4.677582 21.446219 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218397 3.100792 24.684696 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.006565 4.761340 24.642421 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008309 6.221076 21.416703 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185366 7.768848 21.458191 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211433 6.235930 24.874705 ( 0.0000, 0.0000, 0.0000) 70 O 3.214834 6.224354 26.567022 ( 0.0000, 0.0000, 0.0000) 71 O 3.217047 3.094176 26.602549 ( 0.0000, 0.0000, 0.0000) 72 O 3.215357 -0.025395 26.565411 ( 0.0000, 0.0000, 0.0000) 73 O 1.971438 1.527850 24.657590 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.016897 7.765882 24.601850 ( 0.0000, 0.0000, 1.1000) 75 H 0.704979 3.097391 26.588606 ( 0.0000, 0.0000, 0.0000) 76 O 2.226008 3.089618 27.417711 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:23:13 -3.89 +inf -540.221637 3 1 -0.0086 iter: 2 07:24:12 -2.75 -2.31 -545.659569 3 1 -0.0043 iter: 3 07:25:11 -2.91 -1.73 -539.869358 4 1 -0.0110 iter: 4 07:26:11 -3.67 -3.06 -539.860947 3 1 -0.0125 iter: 5 07:27:10 -4.26 -3.45 -539.858682 2 1 -0.0095 iter: 6 07:28:10 -4.71 -3.65 -539.857456 3 1 -0.0106 iter: 7 07:29:09 -5.22 -3.89 -539.857837 2 1 -0.0130 iter: 8 07:30:09 -6.05 -3.82 -539.857416 2 1 -0.0147 iter: 9 07:31:08 -6.23 -3.78 -539.857268 2 1 -0.0186 iter: 10 07:32:08 -6.30 -4.01 -539.857179 2 1 -0.0175 Converged after 10 iterations. Dipole moment: (-61.197636, -43.787912, -0.340441) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.011654) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, -0.000165) 2 O ( 0.000000, 0.000000, -0.000003) 3 O ( 0.000000, 0.000000, -0.000004) 4 O ( 0.000000, 0.000000, 0.000004) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000004) 7 O ( 0.000000, 0.000000, -0.000003) 8 O ( 0.000000, 0.000000, 0.000008) 9 O ( 0.000000, 0.000000, 0.000025) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, -0.000066) 13 O ( 0.000000, 0.000000, -0.000006) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, -0.000184) 16 O ( 0.000000, 0.000000, -0.000004) 17 O ( 0.000000, 0.000000, -0.000004) 18 O ( 0.000000, 0.000000, 0.000009) 19 O ( 0.000000, 0.000000, 0.000005) 20 O ( 0.000000, 0.000000, -0.000004) 21 O ( 0.000000, 0.000000, -0.000003) 22 O ( 0.000000, 0.000000, 0.000015) 23 O ( 0.000000, 0.000000, 0.000022) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000003) 26 O ( 0.000000, 0.000000, 0.000014) 27 O ( 0.000000, 0.000000, -0.000006) 28 O ( 0.000000, 0.000000, -0.000004) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, -0.000165) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000004) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, -0.000011) 36 O ( 0.000000, 0.000000, 0.000002) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, 0.000024) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000098) 42 O ( 0.000000, 0.000000, -0.000008) 43 O ( 0.000000, 0.000000, -0.000009) 44 O ( 0.000000, 0.000000, -0.000748) 45 O ( 0.000000, 0.000000, -0.000576) 46 O ( 0.000000, 0.000000, -0.000747) 47 Ru ( 0.000000, 0.000000, 0.000134) 48 Ru ( 0.000000, 0.000000, -0.002303) 49 Ru ( 0.000000, 0.000000, 0.000107) 50 Ru ( 0.000000, 0.000000, -0.000048) 51 Ru ( 0.000000, 0.000000, 0.000013) 52 Ru ( 0.000000, 0.000000, 0.000207) 53 Ru ( 0.000000, 0.000000, 0.000004) 54 Ru ( 0.000000, 0.000000, -0.000040) 55 Ru ( 0.000000, 0.000000, -0.000007) 56 Ru ( 0.000000, 0.000000, -0.002302) 57 Ru ( 0.000000, 0.000000, 0.000106) 58 Ru ( 0.000000, 0.000000, -0.000051) 59 Ru ( 0.000000, 0.000000, -0.000022) 60 Ru ( 0.000000, 0.000000, 0.000207) 61 Ru ( 0.000000, 0.000000, -0.000089) 62 Ru ( 0.000000, 0.000000, -0.000140) 63 Ru ( 0.000000, 0.000000, 0.000136) 64 Ru ( 0.000000, 0.000000, -0.003506) 65 Ru ( 0.000000, 0.000000, 0.000108) 66 Ru ( 0.000000, 0.000000, -0.000076) 67 Ru ( 0.000000, 0.000000, 0.000024) 68 Ru ( 0.000000, 0.000000, 0.000115) 69 Ru ( 0.000000, 0.000000, 0.000010) 70 O ( 0.000000, 0.000000, 0.000006) 71 O ( 0.000000, 0.000000, 0.000057) 72 O ( 0.000000, 0.000000, 0.000002) 73 O ( 0.000000, 0.000000, -0.000004) 74 Ni ( 0.000000, 0.000000, -0.000099) 75 H ( 0.000000, 0.000000, 0.000001) 76 O ( 0.000000, 0.000000, 0.000084) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.636440 Potential: -575.304722 External: +0.000000 XC: -398.773055 Entropy (-ST): -0.481041 Local: +24.824678 -------------------------- Free energy: -540.097699 Extrapolated: -539.857179 Dipole-layer corrected work functions: 5.704160, 6.737027 eV Spin contamination: 0.002155 electrons Fermi level: -6.22059 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28396 0.26010 -6.28567 0.26203 0 347 -6.26115 0.23079 -6.26206 0.23207 0 348 -6.21132 0.15125 -6.21144 0.15146 0 349 -6.17339 0.09335 -6.17376 0.09386 1 346 -6.29144 0.26829 -6.29248 0.26937 1 347 -6.26637 0.23805 -6.26710 0.23903 1 348 -6.24113 0.20042 -6.24144 0.20092 1 349 -6.20997 0.14902 -6.21037 0.14969 No gap Forces in eV/Ang: 0 O -0.01234 0.05522 -0.35300 1 O -0.00502 0.00880 0.50659 2 O -0.46895 -0.02051 -0.69438 3 O 0.46673 -0.01845 -0.68983 4 O -0.00248 -0.00271 -0.02443 5 O -0.02298 0.07272 0.37438 6 O -0.00701 0.01812 -0.04218 7 O 0.00375 0.00959 -0.06010 8 O -0.00769 0.00904 -0.00339 9 O 0.00526 -0.00351 -0.00823 10 O 0.00955 0.01136 -0.00249 11 O -0.01727 0.01160 -0.00450 12 O -0.00684 0.03590 0.00824 13 O -0.00685 -0.00883 0.01274 14 O 0.00431 -0.00151 -0.35851 15 O 0.02345 0.00081 0.47861 16 O -0.46891 0.02037 -0.69429 17 O 0.46676 0.01848 -0.69002 18 O -0.00497 0.00022 0.03368 19 O -0.03862 -0.00843 0.19635 20 O -0.00726 -0.02146 -0.04250 21 O 0.00378 -0.01319 -0.06060 22 O -0.00937 -0.00330 -0.02592 23 O -0.00974 -0.00360 0.10721 24 O 0.01017 -0.01133 -0.00359 25 O -0.01945 -0.01087 -0.00495 26 O -0.03393 -0.01353 0.00857 27 O -0.00536 0.00492 0.00811 28 O -0.00892 0.00069 0.01773 29 O -0.01212 -0.05806 -0.35354 30 O -0.00490 -0.00793 0.50705 31 O -0.44645 0.00013 -0.70634 32 O 0.45138 0.00000 -0.70055 33 O -0.00214 -0.00617 -0.01987 34 O -0.02318 -0.09007 0.38204 35 O 0.01396 -0.00183 -0.03835 36 O -0.02168 -0.00163 -0.03142 37 O -0.01272 -0.04451 0.00181 38 O -0.00133 -0.00585 -0.00165 39 O -0.00130 -0.00082 0.00097 40 O -0.00743 -0.00360 0.00851 41 O -0.00585 -0.04664 0.01708 42 O 0.06728 0.00176 -0.02749 43 O 0.00132 -0.00560 -0.02858 44 O -0.00214 0.00097 1.38442 45 O 0.02694 0.00073 1.39415 46 O -0.00167 0.00008 1.38487 47 Ru 0.00242 0.02086 1.68217 48 Ru -0.02934 0.01175 -2.29921 49 Ru 0.02789 -0.03244 0.32712 50 Ru 0.02298 0.02363 -0.36040 51 Ru -0.00163 -0.01146 0.01290 52 Ru 0.00358 -0.00348 0.00139 53 Ru -0.00605 0.01187 0.00161 54 Ru -0.00910 -0.02814 0.00409 55 Ru -0.00557 0.00001 1.74013 56 Ru -0.02984 -0.01240 -2.29925 57 Ru -0.03454 -0.00385 0.45169 58 Ru 0.02331 -0.01790 -0.35978 59 Ru -0.00341 -0.00084 -0.00117 60 Ru 0.00327 0.00394 0.00124 61 Ru 0.01689 0.00019 0.01897 62 Ru -0.00782 0.02368 0.00575 63 Ru 0.00242 -0.02118 1.68255 64 Ru 0.00749 -0.00002 -2.31249 65 Ru 0.02824 0.02277 0.32690 66 Ru 0.02301 0.00032 -0.44394 67 Ru -0.00211 0.00952 0.01399 68 Ru -0.00138 0.00044 -0.00342 69 Ru -0.00729 -0.01337 -0.00105 70 O 0.00212 0.01978 0.00837 71 O 0.08339 -0.01385 -0.02691 72 O 0.01336 -0.07849 0.00161 73 O -0.00624 -0.02562 0.00762 74 Ni -0.00592 -0.00503 0.00112 75 H -0.00629 -0.00301 0.01391 76 O -0.05928 -0.01055 0.06681 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196198 0.001363 20.169189 ( 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 0.019225 -0.015290 23.313602 ( 0.0000, 0.0000, 0.0000) 9 O 3.190723 0.001172 22.709030 ( 0.0000, 0.0000, 0.0000) 10 O 1.233108 1.557758 21.407993 ( 0.0000, 0.0000, 0.0000) 11 O 5.148104 1.559420 21.418940 ( 0.0000, 0.0000, 0.0000) 12 O 0.002456 0.002158 25.784594 ( 0.0000, 0.0000, 0.0000) 13 O 4.447935 1.512014 24.634132 ( 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 3.190213 3.106749 20.177309 ( 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 0.006917 3.104018 23.412680 ( 0.0000, 0.0000, 0.0000) 23 O 3.199982 3.105977 22.682337 ( 0.0000, 0.0000, 0.0000) 24 O 1.232990 4.654051 21.408066 ( 0.0000, 0.0000, 0.0000) 25 O 5.147348 4.651417 21.419511 ( 0.0000, 0.0000, 0.0000) 26 O -0.032258 3.097282 25.915982 ( 0.0000, 0.0000, 0.0000) 27 O 4.448101 4.690479 24.633344 ( 0.0000, 0.0000, 0.0000) 28 O 1.972744 4.673588 24.663074 ( 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 3.196173 6.210934 20.169543 ( 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 0.016867 6.220057 23.315348 ( 0.0000, 0.0000, 0.0000) 38 O 3.188186 6.208454 22.709124 ( 0.0000, 0.0000, 0.0000) 39 O 1.251839 7.768485 21.388152 ( 0.0000, 0.0000, 0.0000) 40 O 5.125965 7.767470 21.398723 ( 0.0000, 0.0000, 0.0000) 41 O 0.002971 6.201638 25.785970 ( 0.0000, 0.0000, 0.0000) 42 O 4.438529 7.763705 24.591786 ( 0.0000, 0.0000, 0.0000) 43 O 1.981266 7.762984 24.605621 ( 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 -0.008088 -0.010256 21.416336 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187411 1.534862 21.446454 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211183 -0.034284 24.873386 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005865 1.441719 24.641553 ( 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 -0.006712 3.105833 21.428606 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186994 4.677267 21.446515 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.217644 3.100771 24.685784 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.006427 4.762467 24.642669 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008403 6.221384 21.416964 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185311 7.768821 21.457804 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211619 6.235243 24.875217 ( 0.0000, 0.0000, 0.0000) 70 O 3.214824 6.225366 26.567515 ( 0.0000, 0.0000, 0.0000) 71 O 3.218793 3.093331 26.601393 ( 0.0000, 0.0000, 0.0000) 72 O 3.215725 -0.029180 26.565743 ( 0.0000, 0.0000, 0.0000) 73 O 1.970938 1.526345 24.657977 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.016678 7.765763 24.601837 ( 0.0000, 0.0000, 1.1000) 75 H 0.704365 3.097205 26.588770 ( 0.0000, 0.0000, 0.0000) 76 O 2.224755 3.088980 27.418891 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:34:41 -2.52 +inf -554.873629 3 1 -0.0046 iter: 2 07:35:40 -1.05 -1.50 -735.462609 37 1 -0.0003 iter: 3 07:36:40 -1.50 -1.04 -546.569727 35 1 +0.0003 iter: 4 07:37:39 -1.79 -1.72 -540.182982 4 1 -0.0002 iter: 5 07:38:39 -2.10 -2.45 -540.239494 3 1 -0.0006 iter: 6 07:39:38 -2.79 -2.31 -540.005532 3 1 -0.0010 iter: 7 07:40:37 -3.27 -2.51 -539.882599 3 1 -0.0014 iter: 8 07:41:37 -3.51 -2.99 -539.879109 3 1 -0.0020 iter: 9 07:42:36 -3.76 -2.96 -539.861557 3 1 -0.0008 iter: 10 07:43:35 -4.10 -3.30 -539.860565 2 1 -0.0004 iter: 11 07:44:35 -4.29 -3.36 -539.860124 2 1 +0.0001 iter: 12 07:45:34 -4.50 -3.31 -539.858531 2 1 +0.0001 iter: 13 07:46:34 -4.73 -3.49 -539.859015 3 1 +0.0001 iter: 14 07:47:33 -4.80 -3.35 -539.857791 2 1 +0.0001 iter: 15 07:48:33 -5.11 -3.44 -539.857820 3 1 +0.0000 iter: 16 07:49:33 -5.13 -3.41 -539.857773 3 1 -0.0000 iter: 17 07:50:32 -5.55 -3.57 -539.857147 3 1 -0.0001 iter: 18 07:51:32 -6.06 -3.53 -539.857115 2 1 -0.0001 iter: 19 07:52:31 -6.16 -3.55 -539.857532 2 1 -0.0001 iter: 20 07:53:30 -6.15 -3.46 -539.857155 2 1 -0.0001 iter: 21 07:54:30 -6.47 -3.57 -539.857325 2 1 -0.0001 iter: 22 07:55:29 -6.02 -3.53 -539.857266 2 1 -0.0002 iter: 23 07:56:28 -6.46 -3.65 -539.857281 2 1 -0.0002 iter: 24 07:57:28 -5.68 -3.67 -539.856712 3 1 -0.0003 iter: 25 07:58:27 -5.92 -3.72 -539.856589 3 1 -0.0002 iter: 26 07:59:27 -6.16 -3.94 -539.856458 2 1 -0.0003 iter: 27 08:00:26 -5.95 -3.92 -539.856619 3 1 -0.0002 iter: 28 08:01:25 -6.62 -3.91 -539.856448 2 1 -0.0004 iter: 29 08:02:25 -6.58 -4.02 -539.856233 2 1 -0.0002 Converged after 29 iterations. Dipole moment: (-60.986565, -43.640217, -0.341969) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000125) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000003) 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, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000003) 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, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000003) 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, -0.000001) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000010) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000014) 45 O ( 0.000000, 0.000000, -0.000007) 46 O ( 0.000000, 0.000000, -0.000015) 47 Ru ( 0.000000, 0.000000, 0.000004) 48 Ru ( 0.000000, 0.000000, -0.000025) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, 0.000028) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000013) 55 Ru ( 0.000000, 0.000000, 0.000021) 56 Ru ( 0.000000, 0.000000, -0.000034) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, -0.000026) 60 Ru ( 0.000000, 0.000000, 0.000028) 61 Ru ( 0.000000, 0.000000, -0.000048) 62 Ru ( 0.000000, 0.000000, -0.000025) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000081) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 Ru ( 0.000000, 0.000000, -0.000005) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, 0.000036) 72 O ( 0.000000, 0.000000, -0.000002) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, -0.000006) 75 H ( 0.000000, 0.000000, -0.000000) 76 O ( 0.000000, 0.000000, 0.000052) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.257377 Potential: -575.032336 External: +0.000000 XC: -398.660273 Entropy (-ST): -0.481254 Local: +24.819626 -------------------------- Free energy: -540.096860 Extrapolated: -539.856233 Dipole-layer corrected work functions: 5.705951, 6.743455 eV Spin contamination: 0.000266 electrons Fermi level: -6.22470 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28775 0.25973 -6.28778 0.25976 0 347 -6.26524 0.23076 -6.26526 0.23079 0 348 -6.21718 0.15415 -6.21718 0.15415 0 349 -6.17777 0.09373 -6.17778 0.09374 1 346 -6.29498 0.26769 -6.29500 0.26771 1 347 -6.27119 0.23901 -6.27119 0.23901 1 348 -6.24821 0.20514 -6.24820 0.20512 1 349 -6.21246 0.14637 -6.21246 0.14637 No gap Forces in eV/Ang: 0 O -0.01255 0.05634 -0.35597 1 O -0.00451 0.00766 0.50265 2 O -0.47649 -0.02071 -0.68335 3 O 0.47420 -0.01872 -0.67857 4 O 0.00077 0.00583 0.01915 5 O -0.02319 0.07116 0.37200 6 O -0.00748 0.02077 -0.04569 7 O 0.00399 0.01216 -0.06385 8 O 0.00346 -0.01568 -0.00629 9 O -0.00206 -0.00547 -0.01311 10 O -0.01232 -0.00419 0.00322 11 O 0.01128 -0.00161 0.00164 12 O -0.00085 -0.03433 -0.01012 13 O -0.01764 -0.01382 0.01345 14 O 0.00453 -0.00124 -0.35982 15 O 0.02305 0.00073 0.47163 16 O -0.47644 0.02062 -0.68320 17 O 0.47429 0.01882 -0.67877 18 O 0.00396 -0.00032 -0.01216 19 O -0.03951 -0.00846 0.19217 20 O -0.00748 -0.02406 -0.04638 21 O 0.00369 -0.01570 -0.06479 22 O 0.00142 -0.00119 0.01440 23 O -0.00705 0.00052 -0.07123 24 O -0.01239 0.00359 0.00329 25 O 0.01117 -0.00071 0.00000 26 O 0.00474 0.00344 0.00487 27 O -0.01490 0.00451 0.01184 28 O 0.01190 -0.00645 0.00839 29 O -0.01234 -0.05928 -0.35644 30 O -0.00436 -0.00699 0.50257 31 O -0.45302 0.00008 -0.69565 32 O 0.45799 -0.00004 -0.68979 33 O 0.00007 -0.00358 0.01680 34 O -0.02335 -0.08768 0.37956 35 O 0.01428 -0.00232 -0.04299 36 O -0.02190 -0.00218 -0.03673 37 O -0.00623 0.00606 -0.00223 38 O -0.00311 -0.00202 -0.01287 39 O -0.00801 -0.00312 0.00100 40 O 0.00785 -0.00236 -0.00405 41 O -0.00099 0.01773 -0.00390 42 O -0.03259 -0.01691 -0.00560 43 O -0.01325 -0.00501 0.01529 44 O -0.00251 0.00123 1.35959 45 O 0.02708 0.00094 1.37302 46 O -0.00195 -0.00022 1.36031 47 Ru 0.00248 0.02058 1.71307 48 Ru -0.02840 0.01085 -2.31189 49 Ru 0.02735 -0.02976 0.30173 50 Ru 0.02312 0.02353 -0.37195 51 Ru -0.00312 0.01520 -0.00597 52 Ru -0.00529 0.00901 0.01280 53 Ru 0.01329 -0.04308 -0.01225 54 Ru -0.00946 0.06381 -0.01174 55 Ru -0.00566 -0.00001 1.77105 56 Ru -0.02906 -0.01173 -2.31195 57 Ru -0.03396 -0.00412 0.45019 58 Ru 0.02351 -0.01821 -0.37134 59 Ru -0.00109 0.00044 -0.01031 60 Ru -0.00652 -0.01364 0.01595 61 Ru -0.01048 -0.00738 0.01748 62 Ru -0.00850 -0.08501 0.00121 63 Ru 0.00246 -0.02086 1.71340 64 Ru 0.00725 0.00031 -2.32662 65 Ru 0.02769 0.01958 0.30382 66 Ru 0.02322 0.00061 -0.45542 67 Ru -0.00288 -0.02179 -0.00382 68 Ru -0.00132 -0.00340 -0.01050 69 Ru 0.01239 0.03715 -0.00976 70 O 0.00284 0.02009 -0.00468 71 O -0.14773 -0.00639 0.14012 72 O 0.01212 -0.05117 0.00131 73 O 0.01468 -0.00016 0.01599 74 Ni 0.01411 -0.01067 0.01731 75 H -0.01135 -0.00368 -0.00017 76 O 0.12891 -0.00421 -0.10105 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196210 0.001365 20.170018 ( 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 0.019221 -0.015153 23.313720 ( 0.0000, 0.0000, 0.0000) 9 O 3.190701 0.001030 22.708835 ( 0.0000, 0.0000, 0.0000) 10 O 1.232759 1.557663 21.408097 ( 0.0000, 0.0000, 0.0000) 11 O 5.148434 1.559350 21.419010 ( 0.0000, 0.0000, 0.0000) 12 O 0.002297 0.001744 25.784304 ( 0.0000, 0.0000, 0.0000) 13 O 4.447500 1.511427 24.634859 ( 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 3.190206 3.106715 20.177188 ( 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 0.006792 3.104033 23.413390 ( 0.0000, 0.0000, 0.0000) 23 O 3.199827 3.105993 22.680582 ( 0.0000, 0.0000, 0.0000) 24 O 1.232630 4.654086 21.408168 ( 0.0000, 0.0000, 0.0000) 25 O 5.147656 4.651367 21.419536 ( 0.0000, 0.0000, 0.0000) 26 O -0.032919 3.097381 25.916630 ( 0.0000, 0.0000, 0.0000) 27 O 4.447759 4.690543 24.633917 ( 0.0000, 0.0000, 0.0000) 28 O 1.973107 4.673077 24.663322 ( 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 3.196164 6.210925 20.170294 ( 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 0.016569 6.219682 23.315569 ( 0.0000, 0.0000, 0.0000) 38 O 3.188089 6.208350 22.708908 ( 0.0000, 0.0000, 0.0000) 39 O 1.251563 7.768367 21.388279 ( 0.0000, 0.0000, 0.0000) 40 O 5.126231 7.767364 21.398881 ( 0.0000, 0.0000, 0.0000) 41 O 0.002904 6.201676 25.785872 ( 0.0000, 0.0000, 0.0000) 42 O 4.437779 7.763136 24.591300 ( 0.0000, 0.0000, 0.0000) 43 O 1.980572 7.762702 24.605610 ( 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 -0.008175 -0.009985 21.416345 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187280 1.534758 21.446820 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211179 -0.035268 24.872971 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005401 1.442473 24.641593 ( 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 -0.006781 3.105833 21.428340 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186832 4.677270 21.446911 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218199 3.100518 24.686277 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.006008 4.761354 24.642920 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008491 6.220963 21.417032 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185265 7.768747 21.457900 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211513 6.235705 24.874828 ( 0.0000, 0.0000, 0.0000) 70 O 3.214941 6.225990 26.567222 ( 0.0000, 0.0000, 0.0000) 71 O 3.217551 3.092968 26.602717 ( 0.0000, 0.0000, 0.0000) 72 O 3.216079 -0.031460 26.565518 ( 0.0000, 0.0000, 0.0000) 73 O 1.971280 1.526384 24.658273 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.016848 7.765548 24.602336 ( 0.0000, 0.0000, 1.1000) 75 H 0.703860 3.097064 26.588927 ( 0.0000, 0.0000, 0.0000) 76 O 2.225414 3.088692 27.419270 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:04:59 -3.81 +inf -540.143475 3 1 -0.0001 iter: 2 08:05:59 -2.83 -2.35 -545.631851 3 1 -0.0003 iter: 3 08:06:58 -2.93 -1.67 -539.873661 4 1 -0.0002 iter: 4 08:07:57 -3.89 -3.06 -539.864154 3 1 -0.0003 iter: 5 08:08:57 -4.46 -3.30 -539.858839 3 1 -0.0000 iter: 6 08:09:56 -4.96 -3.62 -539.859486 3 1 +0.0001 iter: 7 08:10:55 -5.54 -3.47 -539.858059 2 1 +0.0001 iter: 8 08:11:55 -5.79 -3.77 -539.857808 2 1 +0.0001 iter: 9 08:12:54 -5.91 -3.82 -539.857436 2 1 +0.0001 iter: 10 08:13:54 -6.25 -3.99 -539.857344 2 1 +0.0001 iter: 11 08:14:53 -6.23 -4.06 -539.857219 2 1 +0.0000 Converged after 11 iterations. Dipole moment: (-60.870208, -43.361459, -0.339802) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000025) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000016) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000002) 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, 0.000000) 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, -0.000001) 28 O ( 0.000000, 0.000000, -0.000002) 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, -0.000001) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000027) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000004) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000002) 48 Ru ( 0.000000, 0.000000, 0.000025) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, 0.000029) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, -0.000024) 55 Ru ( 0.000000, 0.000000, 0.000016) 56 Ru ( 0.000000, 0.000000, 0.000023) 57 Ru ( 0.000000, 0.000000, -0.000005) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, -0.000025) 60 Ru ( 0.000000, 0.000000, 0.000029) 61 Ru ( 0.000000, 0.000000, -0.000061) 62 Ru ( 0.000000, 0.000000, -0.000064) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000009) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 Ru ( 0.000000, 0.000000, -0.000012) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, 0.000037) 72 O ( 0.000000, 0.000000, -0.000002) 73 O ( 0.000000, 0.000000, -0.000002) 74 Ni ( 0.000000, 0.000000, -0.000008) 75 H ( 0.000000, 0.000000, -0.000000) 76 O ( 0.000000, 0.000000, 0.000059) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.738952 Potential: -575.467811 External: +0.000000 XC: -398.743061 Entropy (-ST): -0.481044 Local: +24.855223 -------------------------- Free energy: -540.097741 Extrapolated: -539.857219 Dipole-layer corrected work functions: 5.708148, 6.739077 eV Spin contamination: 0.000327 electrons Fermi level: -6.22361 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28648 0.25952 -6.28647 0.25951 0 347 -6.26416 0.23077 -6.26415 0.23076 0 348 -6.21582 0.15371 -6.21583 0.15371 0 349 -6.17662 0.09364 -6.17663 0.09365 1 346 -6.29402 0.26782 -6.29400 0.26781 1 347 -6.27008 0.23898 -6.27007 0.23897 1 348 -6.24686 0.20473 -6.24688 0.20475 1 349 -6.21172 0.14694 -6.21172 0.14694 No gap Forces in eV/Ang: 0 O -0.01244 0.05715 -0.35119 1 O -0.00460 0.00764 0.51887 2 O -0.46866 -0.02049 -0.69561 3 O 0.46637 -0.01846 -0.69089 4 O 0.00010 0.00163 0.04508 5 O -0.02295 0.07112 0.38134 6 O -0.00707 0.02009 -0.03891 7 O 0.00359 0.01126 -0.05714 8 O 0.00096 -0.00654 -0.01059 9 O -0.00410 -0.00092 0.00107 10 O -0.01354 -0.01218 0.01028 11 O 0.01909 -0.00952 0.00837 12 O -0.00121 -0.04705 -0.00678 13 O -0.00381 -0.01190 0.02327 14 O 0.00440 -0.00137 -0.35633 15 O 0.02358 0.00073 0.48512 16 O -0.46861 0.02039 -0.69546 17 O 0.46646 0.01857 -0.69109 18 O 0.00483 -0.00111 -0.02687 19 O -0.03976 -0.00867 0.21134 20 O -0.00715 -0.02338 -0.03949 21 O 0.00338 -0.01483 -0.05799 22 O 0.00098 0.00171 0.05947 23 O -0.00212 0.00126 -0.11810 24 O -0.01478 0.01002 0.01087 25 O 0.01995 0.00458 0.00669 26 O -0.00147 0.01176 0.03004 27 O 0.00071 -0.00328 0.01979 28 O 0.01618 -0.02344 0.00435 29 O -0.01220 -0.06019 -0.35166 30 O -0.00444 -0.00686 0.51847 31 O -0.44584 0.00007 -0.70734 32 O 0.45072 -0.00005 -0.70164 33 O -0.00064 0.00331 0.03914 34 O -0.02312 -0.08840 0.38830 35 O 0.01471 -0.00227 -0.03444 36 O -0.02240 -0.00210 -0.02772 37 O -0.01299 0.00309 -0.00430 38 O -0.00561 -0.01267 -0.00297 39 O -0.00207 -0.00527 0.00767 40 O 0.00480 -0.00350 0.00166 41 O -0.00077 0.02685 -0.00153 42 O -0.07740 -0.02620 -0.01068 43 O -0.03087 -0.00925 0.01898 44 O -0.00214 0.00097 1.34630 45 O 0.02666 0.00090 1.35844 46 O -0.00160 0.00009 1.34700 47 Ru 0.00250 0.02044 1.68154 48 Ru -0.02858 0.01164 -2.32741 49 Ru 0.02763 -0.03082 0.31614 50 Ru 0.02314 0.02338 -0.35569 51 Ru -0.00034 0.00633 -0.00234 52 Ru -0.00465 0.01104 0.00444 53 Ru 0.00485 -0.00094 0.01319 54 Ru 0.00657 0.01653 -0.00302 55 Ru -0.00572 -0.00000 1.73938 56 Ru -0.02925 -0.01249 -2.32753 57 Ru -0.03413 -0.00418 0.46241 58 Ru 0.02348 -0.01799 -0.35534 59 Ru 0.00162 -0.00073 -0.00306 60 Ru -0.00525 -0.01441 0.00681 61 Ru -0.03516 -0.00329 0.01734 62 Ru 0.00463 -0.03005 0.00468 63 Ru 0.00247 -0.02073 1.68188 64 Ru 0.00739 0.00026 -2.34152 65 Ru 0.02795 0.02045 0.31812 66 Ru 0.02372 0.00035 -0.43827 67 Ru -0.00145 -0.00970 -0.00106 68 Ru -0.00126 -0.00181 -0.01151 69 Ru 0.00948 0.00122 0.01385 70 O 0.00325 0.02261 -0.00872 71 O -0.21582 -0.01113 0.18087 72 O 0.01655 -0.06342 -0.00286 73 O 0.01873 0.01382 0.01539 74 Ni 0.00792 -0.01137 0.01399 75 H -0.01296 -0.00317 0.00517 76 O 0.19093 -0.00610 -0.15090 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196223 0.001340 20.171580 ( 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 0.019148 -0.015042 23.313886 ( 0.0000, 0.0000, 0.0000) 9 O 3.190735 0.000557 22.707933 ( 0.0000, 0.0000, 0.0000) 10 O 1.231908 1.557580 21.408232 ( 0.0000, 0.0000, 0.0000) 11 O 5.149077 1.559386 21.418979 ( 0.0000, 0.0000, 0.0000) 12 O 0.001936 0.000304 25.783577 ( 0.0000, 0.0000, 0.0000) 13 O 4.446008 1.509764 24.636778 ( 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 3.190171 3.106631 20.177240 ( 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 0.006396 3.103976 23.414704 ( 0.0000, 0.0000, 0.0000) 23 O 3.199269 3.106001 22.677120 ( 0.0000, 0.0000, 0.0000) 24 O 1.231762 4.654019 21.408269 ( 0.0000, 0.0000, 0.0000) 25 O 5.148216 4.651028 21.419356 ( 0.0000, 0.0000, 0.0000) 26 O -0.035014 3.097440 25.917813 ( 0.0000, 0.0000, 0.0000) 27 O 4.446550 4.690813 24.635379 ( 0.0000, 0.0000, 0.0000) 28 O 1.973811 4.671998 24.664468 ( 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 3.196124 6.210819 20.171738 ( 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 0.015675 6.218381 23.316073 ( 0.0000, 0.0000, 0.0000) 38 O 3.187800 6.208037 22.708115 ( 0.0000, 0.0000, 0.0000) 39 O 1.250842 7.768039 21.388561 ( 0.0000, 0.0000, 0.0000) 40 O 5.126800 7.767027 21.399342 ( 0.0000, 0.0000, 0.0000) 41 O 0.002756 6.201943 25.785833 ( 0.0000, 0.0000, 0.0000) 42 O 4.436618 7.761613 24.589659 ( 0.0000, 0.0000, 0.0000) 43 O 1.978712 7.761901 24.605168 ( 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 -0.008484 -0.009164 21.416212 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186897 1.534815 21.448029 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211609 -0.038342 24.871908 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004035 1.445290 24.641445 ( 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 -0.007047 3.105864 21.427422 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186354 4.676871 21.448302 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.219072 3.099787 24.688080 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.004761 4.757182 24.643575 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008789 6.219676 21.417085 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185123 7.768485 21.457775 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211705 6.237556 24.873761 ( 0.0000, 0.0000, 0.0000) 70 O 3.215217 6.228019 26.566942 ( 0.0000, 0.0000, 0.0000) 71 O 3.213758 3.091827 26.606725 ( 0.0000, 0.0000, 0.0000) 72 O 3.217132 -0.038483 26.565334 ( 0.0000, 0.0000, 0.0000) 73 O 1.972012 1.525907 24.659360 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017520 7.764847 24.603821 ( 0.0000, 0.0000, 1.1000) 75 H 0.702440 3.096622 26.589367 ( 0.0000, 0.0000, 0.0000) 76 O 2.227406 3.087787 27.419620 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:17:28 -3.10 +inf -540.122950 3 1 -0.0000 iter: 2 08:18:28 -2.80 -2.36 -545.150093 3 1 +0.0001 iter: 3 08:19:27 -2.91 -1.69 -539.877453 4 1 -0.0000 iter: 4 08:20:27 -3.82 -2.97 -539.867590 3 1 -0.0000 iter: 5 08:21:26 -4.59 -3.10 -539.860047 2 1 -0.0000 iter: 6 08:22:25 -5.09 -3.36 -539.860754 3 1 -0.0000 iter: 7 08:23:24 -5.29 -3.29 -539.857638 2 1 +0.0000 iter: 8 08:24:24 -5.46 -3.61 -539.856950 2 1 +0.0000 iter: 9 08:25:23 -5.79 -3.76 -539.856878 2 1 +0.0000 iter: 10 08:26:22 -5.78 -3.77 -539.856753 2 1 +0.0001 iter: 11 08:27:21 -6.15 -3.61 -539.856496 2 1 +0.0001 iter: 12 08:28:21 -6.08 -3.90 -539.856433 3 1 +0.0000 iter: 13 08:29:20 -6.10 -3.96 -539.856375 2 1 +0.0001 iter: 14 08:30:20 -6.56 -3.89 -539.856995 2 1 +0.0000 iter: 15 08:31:19 -6.24 -3.71 -539.856426 2 1 +0.0001 iter: 16 08:32:18 -5.83 -4.08 -539.856334 2 1 -0.0000 iter: 17 08:33:18 -6.36 -4.07 -539.856513 2 1 +0.0000 Converged after 17 iterations. Dipole moment: (-60.520557, -42.448167, -0.335935) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000002) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000002) 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, -0.000001) 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, 0.000001) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000002) 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, -0.000001) 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, 0.000000) 30 O ( 0.000000, 0.000000, -0.000002) 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, -0.000001) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000010) 45 O ( 0.000000, 0.000000, -0.000007) 46 O ( 0.000000, 0.000000, -0.000010) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000027) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, 0.000028) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000040) 55 Ru ( 0.000000, 0.000000, 0.000011) 56 Ru ( 0.000000, 0.000000, -0.000026) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000037) 60 Ru ( 0.000000, 0.000000, 0.000027) 61 Ru ( 0.000000, 0.000000, -0.000034) 62 Ru ( 0.000000, 0.000000, 0.000016) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, -0.000043) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000010) 68 Ru ( 0.000000, 0.000000, -0.000014) 69 Ru ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000031) 72 O ( 0.000000, 0.000000, 0.000001) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, -0.000034) 75 H ( 0.000000, 0.000000, -0.000000) 76 O ( 0.000000, 0.000000, 0.000046) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.678774 Potential: -575.378640 External: +0.000000 XC: -398.792833 Entropy (-ST): -0.481170 Local: +24.876770 -------------------------- Free energy: -540.097097 Extrapolated: -539.856513 Dipole-layer corrected work functions: 5.707147, 6.726344 eV Spin contamination: 0.000313 electrons Fermi level: -6.21675 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.27879 0.25858 -6.27881 0.25859 0 347 -6.25718 0.23061 -6.25719 0.23062 0 348 -6.20858 0.15309 -6.20858 0.15309 0 349 -6.17005 0.09404 -6.17005 0.09404 1 346 -6.28693 0.26759 -6.28694 0.26760 1 347 -6.26363 0.23954 -6.26362 0.23953 1 348 -6.24108 0.20645 -6.24106 0.20642 1 349 -6.20403 0.14560 -6.20404 0.14560 No gap Forces in eV/Ang: 0 O -0.01273 0.05773 -0.35333 1 O -0.00479 0.00684 0.51257 2 O -0.47215 -0.02056 -0.69291 3 O 0.46980 -0.01852 -0.68821 4 O -0.00163 -0.00313 0.00809 5 O -0.02395 0.07109 0.37323 6 O -0.00756 0.01872 -0.04257 7 O 0.00393 0.00975 -0.06088 8 O -0.00404 0.00108 -0.00754 9 O -0.00394 -0.00094 0.02345 10 O 0.00606 -0.00759 0.00563 11 O -0.00691 -0.00541 0.00714 12 O 0.00240 -0.01062 -0.00215 13 O 0.01374 -0.00271 0.02887 14 O 0.00457 -0.00140 -0.35979 15 O 0.02357 0.00072 0.48175 16 O -0.47209 0.02047 -0.69272 17 O 0.46987 0.01865 -0.68843 18 O 0.00300 -0.00183 -0.01804 19 O -0.04016 -0.00893 0.20481 20 O -0.00760 -0.02214 -0.04318 21 O 0.00363 -0.01353 -0.06176 22 O -0.00696 -0.00175 0.03805 23 O 0.00633 -0.00482 -0.00530 24 O 0.00561 0.00413 0.00638 25 O -0.00769 0.00190 0.00601 26 O 0.00816 0.00593 0.05589 27 O 0.01494 -0.00855 0.03136 28 O 0.00525 -0.02580 0.01209 29 O -0.01250 -0.06103 -0.35386 30 O -0.00453 -0.00583 0.51220 31 O -0.44958 0.00004 -0.70486 32 O 0.45451 -0.00010 -0.69899 33 O -0.00154 0.00246 0.00419 34 O -0.02385 -0.09005 0.38106 35 O 0.01442 -0.00220 -0.03803 36 O -0.02203 -0.00201 -0.03140 37 O -0.01271 -0.01636 0.00054 38 O -0.00728 -0.01827 0.02040 39 O -0.00434 -0.00542 0.00440 40 O -0.00087 -0.00403 -0.00549 41 O 0.00046 -0.00974 -0.00016 42 O -0.02541 -0.01544 -0.02261 43 O -0.00509 -0.01010 0.00401 44 O -0.00252 -0.00008 1.35004 45 O 0.02767 0.00091 1.36094 46 O -0.00189 0.00120 1.35074 47 Ru 0.00249 0.02079 1.69423 48 Ru -0.02882 0.01378 -2.32965 49 Ru 0.02820 -0.03100 0.32672 50 Ru 0.02343 0.02153 -0.36680 51 Ru 0.00522 -0.03389 0.01206 52 Ru -0.00095 0.00207 -0.04342 53 Ru -0.04540 0.08168 0.04753 54 Ru 0.03961 -0.12154 -0.00141 55 Ru -0.00573 -0.00000 1.75234 56 Ru -0.02961 -0.01463 -2.32991 57 Ru -0.03420 -0.00440 0.45993 58 Ru 0.02371 -0.01553 -0.36660 59 Ru 0.00749 -0.00737 0.01049 60 Ru -0.00070 -0.00148 -0.04868 61 Ru -0.06635 0.00297 -0.00664 62 Ru 0.03656 0.13079 -0.00420 63 Ru 0.00247 -0.02108 1.69452 64 Ru 0.00752 0.00020 -2.34338 65 Ru 0.02847 0.01997 0.32816 66 Ru 0.02431 0.00012 -0.44310 67 Ru 0.00164 0.03557 0.01412 68 Ru -0.00365 0.00033 -0.01636 69 Ru -0.03544 -0.09583 0.04741 70 O 0.00120 0.02742 -0.02464 71 O 0.01669 -0.01340 -0.02501 72 O 0.01208 -0.03796 -0.02535 73 O 0.01038 0.00339 0.02531 74 Ni -0.01573 -0.01349 -0.02988 75 H -0.03244 -0.00214 0.00261 76 O -0.03792 -0.00321 0.02429 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196180 0.001338 20.171218 ( 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 0.019070 -0.015063 23.313659 ( 0.0000, 0.0000, 0.0000) 9 O 3.190739 0.000528 22.708117 ( 0.0000, 0.0000, 0.0000) 10 O 1.232097 1.557624 21.408187 ( 0.0000, 0.0000, 0.0000) 11 O 5.148808 1.559442 21.418956 ( 0.0000, 0.0000, 0.0000) 12 O 0.001962 0.000549 25.783849 ( 0.0000, 0.0000, 0.0000) 13 O 4.446076 1.509862 24.637088 ( 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 3.190138 3.106626 20.177229 ( 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 0.006237 3.103898 23.414642 ( 0.0000, 0.0000, 0.0000) 23 O 3.199284 3.105922 22.678409 ( 0.0000, 0.0000, 0.0000) 24 O 1.231960 4.653970 21.408217 ( 0.0000, 0.0000, 0.0000) 25 O 5.147924 4.650982 21.419327 ( 0.0000, 0.0000, 0.0000) 26 O -0.035055 3.097355 25.918248 ( 0.0000, 0.0000, 0.0000) 27 O 4.446610 4.690693 24.635686 ( 0.0000, 0.0000, 0.0000) 28 O 1.973757 4.672006 24.664768 ( 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 3.196087 6.210736 20.171397 ( 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 0.015546 6.217975 23.315924 ( 0.0000, 0.0000, 0.0000) 38 O 3.187720 6.207861 22.708346 ( 0.0000, 0.0000, 0.0000) 39 O 1.250795 7.768008 21.388586 ( 0.0000, 0.0000, 0.0000) 40 O 5.126726 7.766987 21.399347 ( 0.0000, 0.0000, 0.0000) 41 O 0.002770 6.201489 25.786167 ( 0.0000, 0.0000, 0.0000) 42 O 4.436930 7.761612 24.589302 ( 0.0000, 0.0000, 0.0000) 43 O 1.978969 7.761829 24.604867 ( 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 -0.008453 -0.009489 21.416403 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186919 1.534770 21.447629 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211179 -0.037649 24.872328 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004276 1.444227 24.641469 ( 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 -0.006996 3.105787 21.427563 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186374 4.676902 21.447839 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218765 3.099790 24.687899 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.004998 4.758294 24.643573 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008791 6.219971 21.417305 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185094 7.768486 21.457637 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211349 6.236681 24.874239 ( 0.0000, 0.0000, 0.0000) 70 O 3.215210 6.228437 26.566801 ( 0.0000, 0.0000, 0.0000) 71 O 3.214347 3.091625 26.606509 ( 0.0000, 0.0000, 0.0000) 72 O 3.217277 -0.039074 26.565177 ( 0.0000, 0.0000, 0.0000) 73 O 1.972054 1.525587 24.659659 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017309 7.764726 24.603403 ( 0.0000, 0.0000, 1.1000) 75 H 0.701963 3.096582 26.589287 ( 0.0000, 0.0000, 0.0000) 76 O 2.226864 3.087712 27.420098 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:35:51 -3.14 +inf -542.891589 4 1 +0.0001 iter: 2 08:36:51 -1.99 -1.89 -576.296907 4 1 -0.0000 iter: 3 08:37:51 -2.23 -1.37 -539.928269 5 1 +0.0001 iter: 4 08:38:50 -3.24 -2.77 -539.888687 3 1 +0.0001 iter: 5 08:39:49 -3.70 -2.91 -539.872446 2 1 +0.0002 iter: 6 08:40:49 -4.11 -3.14 -539.864630 3 1 +0.0002 iter: 7 08:41:48 -4.58 -3.21 -539.860458 3 1 +0.0000 iter: 8 08:42:47 -4.83 -3.44 -539.858492 2 1 -0.0001 iter: 9 08:43:47 -5.44 -3.70 -539.859970 2 1 -0.0001 iter: 10 08:44:46 -5.36 -3.45 -539.857702 2 1 -0.0001 iter: 11 08:45:46 -5.75 -3.87 -539.857564 2 1 -0.0002 iter: 12 08:46:45 -6.01 -3.91 -539.857819 2 1 -0.0001 iter: 13 08:47:45 -6.07 -3.87 -539.857425 2 1 -0.0002 iter: 14 08:48:44 -6.31 -4.00 -539.857401 2 1 -0.0001 Converged after 14 iterations. Dipole moment: (-60.521322, -42.434296, -0.336502) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000022) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 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, 0.000002) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000010) 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, 0.000000) 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, 0.000002) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000003) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, 0.000001) 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, 0.000001) 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, 0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000014) 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, -0.000001) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, 0.000004) 48 Ru ( 0.000000, 0.000000, -0.000004) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, 0.000004) 52 Ru ( 0.000000, 0.000000, 0.000023) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000004) 55 Ru ( 0.000000, 0.000000, 0.000009) 56 Ru ( 0.000000, 0.000000, -0.000004) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000030) 60 Ru ( 0.000000, 0.000000, 0.000023) 61 Ru ( 0.000000, 0.000000, -0.000032) 62 Ru ( 0.000000, 0.000000, -0.000023) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000010) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, 0.000010) 68 Ru ( 0.000000, 0.000000, -0.000018) 69 Ru ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000024) 72 O ( 0.000000, 0.000000, 0.000000) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, -0.000025) 75 H ( 0.000000, 0.000000, -0.000000) 76 O ( 0.000000, 0.000000, 0.000036) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +410.293885 Potential: -575.922714 External: +0.000000 XC: -398.825657 Entropy (-ST): -0.480901 Local: +24.837535 -------------------------- Free energy: -540.097852 Extrapolated: -539.857401 Dipole-layer corrected work functions: 5.706692, 6.727609 eV Spin contamination: 0.000226 electrons Fermi level: -6.21715 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.27993 0.25942 -6.27992 0.25942 0 347 -6.25772 0.23081 -6.25772 0.23080 0 348 -6.20856 0.15238 -6.20856 0.15238 0 349 -6.17013 0.09361 -6.17014 0.09362 1 346 -6.28796 0.26824 -6.28796 0.26824 1 347 -6.26351 0.23883 -6.26350 0.23882 1 348 -6.24057 0.20501 -6.24059 0.20503 1 349 -6.20559 0.14748 -6.20559 0.14748 No gap Forces in eV/Ang: 0 O -0.01201 0.05548 -0.35031 1 O -0.00501 0.00737 0.51425 2 O -0.47014 -0.02048 -0.69211 3 O 0.46791 -0.01839 -0.68745 4 O -0.00221 0.01045 -0.01788 5 O -0.02363 0.07179 0.37423 6 O -0.00818 0.01884 -0.03987 7 O 0.00487 0.00994 -0.05851 8 O -0.00514 0.00969 0.00925 9 O -0.00214 -0.00469 0.01933 10 O 0.02006 0.00443 0.00313 11 O -0.02789 0.00404 0.00631 12 O 0.00238 0.04738 -0.02062 13 O 0.01516 0.00774 0.00208 14 O 0.00358 -0.00118 -0.35483 15 O 0.02473 0.00075 0.48561 16 O -0.47009 0.02038 -0.69191 17 O 0.46799 0.01854 -0.68765 18 O 0.00197 -0.00045 -0.00731 19 O -0.03978 -0.00898 0.19479 20 O -0.00798 -0.02230 -0.04063 21 O 0.00432 -0.01376 -0.05950 22 O -0.00529 -0.00581 -0.03596 23 O 0.00326 -0.00863 0.09216 24 O 0.02215 -0.00596 0.00410 25 O -0.03096 -0.00242 0.00696 26 O 0.02143 -0.00672 0.06192 27 O 0.00928 -0.00355 0.00989 28 O -0.00343 0.00645 -0.00121 29 O -0.01178 -0.05894 -0.35075 30 O -0.00467 -0.00638 0.51413 31 O -0.44781 0.00005 -0.70372 32 O 0.45265 -0.00010 -0.69761 33 O -0.00192 -0.01647 -0.01897 34 O -0.02346 -0.08995 0.38376 35 O 0.01230 -0.00228 -0.03607 36 O -0.01986 -0.00211 -0.02949 37 O -0.00836 -0.03247 0.01670 38 O -0.00304 -0.00653 0.01626 39 O -0.00477 -0.00197 0.00160 40 O -0.00434 -0.00143 -0.00814 41 O -0.00068 -0.06529 -0.02144 42 O 0.05693 0.00282 -0.01494 43 O 0.01391 -0.00034 0.00526 44 O -0.00234 0.00045 1.36034 45 O 0.02700 0.00097 1.37059 46 O -0.00171 0.00061 1.36104 47 Ru 0.00233 0.02026 1.68269 48 Ru -0.02918 0.01220 -2.31150 49 Ru 0.02795 -0.03060 0.33122 50 Ru 0.02309 0.02104 -0.35394 51 Ru -0.00032 -0.01762 0.00625 52 Ru -0.00152 0.00419 -0.01965 53 Ru -0.02552 0.01368 0.03876 54 Ru 0.01304 -0.07325 0.00767 55 Ru -0.00556 -0.00002 1.74081 56 Ru -0.03001 -0.01315 -2.31178 57 Ru -0.03522 -0.00452 0.46325 58 Ru 0.02346 -0.01502 -0.35302 59 Ru 0.00249 -0.00371 0.00361 60 Ru -0.00203 -0.00537 -0.02188 61 Ru -0.04728 -0.00305 0.00044 62 Ru 0.01242 0.06775 0.01136 63 Ru 0.00230 -0.02052 1.68298 64 Ru 0.00782 0.00029 -2.32476 65 Ru 0.02812 0.01938 0.33225 66 Ru 0.02348 0.00042 -0.43729 67 Ru -0.00278 0.01404 0.00841 68 Ru -0.00163 -0.00241 -0.00955 69 Ru -0.02077 -0.03512 0.03464 70 O 0.00205 0.02559 -0.01191 71 O 0.17367 -0.00748 -0.18061 72 O 0.00788 0.00987 -0.01672 73 O 0.00052 -0.01977 0.01226 74 Ni -0.02237 -0.01191 -0.02966 75 H -0.01709 -0.00155 0.01624 76 O -0.20769 0.00164 0.14983 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194696 0.000529 20.158964 ( 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 0.016451 -0.017589 23.304997 ( 0.0000, 0.0000, 0.0000) 9 O 3.191067 -0.001494 22.712262 ( 0.0000, 0.0000, 0.0000) 10 O 1.236998 1.559152 21.406085 ( 0.0000, 0.0000, 0.0000) 11 O 5.140459 1.561782 21.417236 ( 0.0000, 0.0000, 0.0000) 12 O 0.002467 0.003655 25.793544 ( 0.0000, 0.0000, 0.0000) 13 O 4.444626 1.509877 24.651751 ( 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 3.188922 3.106294 20.177745 ( 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 -0.000259 3.100952 23.414587 ( 0.0000, 0.0000, 0.0000) 23 O 3.198570 3.103255 22.718314 ( 0.0000, 0.0000, 0.0000) 24 O 1.237096 4.652078 21.405706 ( 0.0000, 0.0000, 0.0000) 25 O 5.138648 4.648464 21.417035 ( 0.0000, 0.0000, 0.0000) 26 O -0.040931 3.094271 25.932015 ( 0.0000, 0.0000, 0.0000) 27 O 4.445627 4.687309 24.649290 ( 0.0000, 0.0000, 0.0000) 28 O 1.972599 4.670388 24.678724 ( 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 3.194769 6.208315 20.159912 ( 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 0.009912 6.202912 23.310394 ( 0.0000, 0.0000, 0.0000) 38 O 3.184324 6.201274 22.714949 ( 0.0000, 0.0000, 0.0000) 39 O 1.247741 7.766347 21.389457 ( 0.0000, 0.0000, 0.0000) 40 O 5.125066 7.764948 21.399949 ( 0.0000, 0.0000, 0.0000) 41 O 0.003199 6.189228 25.799563 ( 0.0000, 0.0000, 0.0000) 42 O 4.446057 7.758873 24.573666 ( 0.0000, 0.0000, 0.0000) 43 O 1.985219 7.757723 24.592596 ( 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 -0.007798 -0.019976 21.422898 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187099 1.533092 21.434643 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196459 -0.017449 24.884115 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010653 1.412503 24.640838 ( 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 -0.005581 3.103016 21.430768 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186330 4.677500 21.432820 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210234 3.098766 24.684171 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.011498 4.789543 24.643453 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.009247 6.228662 21.425238 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.183712 7.768072 21.452006 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.198753 6.208237 24.888331 ( 0.0000, 0.0000, 0.0000) 70 O 3.215197 6.246487 26.561936 ( 0.0000, 0.0000, 0.0000) 71 O 3.227281 3.082663 26.609850 ( 0.0000, 0.0000, 0.0000) 72 O 3.223959 -0.073091 26.559920 ( 0.0000, 0.0000, 0.0000) 73 O 1.974569 1.513112 24.673032 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.011977 7.759246 24.591141 ( 0.0000, 0.0000, 1.1000) 75 H 0.681949 3.094395 26.585787 ( 0.0000, 0.0000, 0.0000) 76 O 2.213663 3.083415 27.435034 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:51:17 -1.31 +inf -540.283382 3 1 -0.0001 iter: 2 08:52:17 -2.13 -2.23 -542.631361 4 1 -0.0000 iter: 3 08:53:16 -2.54 -1.91 -540.349505 3 1 -0.0001 iter: 4 08:54:16 -3.07 -2.19 -539.790484 4 1 -0.0001 iter: 5 08:55:15 -3.33 -2.63 -539.777814 3 1 -0.0002 iter: 6 08:56:14 -3.81 -2.60 -539.858391 3 1 -0.0002 iter: 7 08:57:14 -4.00 -2.47 -539.731702 3 1 -0.0002 iter: 8 08:58:13 -3.96 -2.86 -539.724361 3 1 -0.0002 iter: 9 08:59:13 -3.97 -2.86 -539.716473 3 1 -0.0003 iter: 10 09:00:12 -3.98 -2.94 -539.711803 3 1 -0.0001 iter: 11 09:01:12 -4.40 -3.07 -539.717911 3 1 -0.0000 iter: 12 09:02:11 -4.47 -2.90 -539.713510 3 1 -0.0001 iter: 13 09:03:11 -4.41 -3.01 -539.711696 3 1 -0.0001 iter: 14 09:04:10 -4.34 -3.05 -539.705198 3 1 -0.0001 iter: 15 09:05:10 -4.34 -3.33 -539.707180 2 1 -0.0001 iter: 16 09:06:10 -4.46 -3.25 -539.704925 2 1 -0.0001 iter: 17 09:07:09 -5.22 -3.42 -539.704620 3 1 -0.0001 iter: 18 09:08:09 -5.41 -3.46 -539.704545 2 1 -0.0001 iter: 19 09:09:08 -5.73 -3.55 -539.704409 2 1 -0.0000 iter: 20 09:10:08 -5.74 -3.48 -539.703926 2 1 -0.0002 iter: 21 09:11:08 -5.91 -3.69 -539.704002 3 1 -0.0001 iter: 22 09:12:07 -6.26 -3.71 -539.703980 2 1 -0.0002 iter: 23 09:13:06 -6.31 -3.61 -539.703921 2 1 -0.0001 iter: 24 09:14:06 -5.99 -3.76 -539.704004 3 1 -0.0003 iter: 25 09:15:05 -5.98 -3.83 -539.704025 2 1 -0.0002 iter: 26 09:16:05 -6.67 -3.73 -539.704178 2 1 -0.0004 iter: 27 09:17:04 -6.65 -3.79 -539.704039 3 1 -0.0003 iter: 28 09:18:03 -6.57 -3.91 -539.703988 2 1 -0.0005 iter: 29 09:19:03 -7.02 -3.86 -539.704181 2 1 -0.0003 iter: 30 09:20:02 -6.77 -3.84 -539.704042 2 1 -0.0006 iter: 31 09:21:02 -6.14 -4.04 -539.704044 2 1 -0.0003 Converged after 31 iterations. Dipole moment: (-59.929151, -39.961464, -0.345341) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000256) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000004) 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, -0.000005) 13 O ( 0.000000, 0.000000, -0.000002) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000004) 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, 0.000003) 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, -0.000002) 28 O ( 0.000000, 0.000000, -0.000003) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000004) 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, -0.000003) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000022) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000017) 45 O ( 0.000000, 0.000000, -0.000014) 46 O ( 0.000000, 0.000000, -0.000016) 47 Ru ( 0.000000, 0.000000, 0.000006) 48 Ru ( 0.000000, 0.000000, -0.000058) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, 0.000016) 53 Ru ( 0.000000, 0.000000, -0.000007) 54 Ru ( 0.000000, 0.000000, -0.000008) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, -0.000051) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, -0.000006) 60 Ru ( 0.000000, 0.000000, 0.000016) 61 Ru ( 0.000000, 0.000000, -0.000092) 62 Ru ( 0.000000, 0.000000, -0.000063) 63 Ru ( 0.000000, 0.000000, 0.000006) 64 Ru ( 0.000000, 0.000000, -0.000074) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 Ru ( 0.000000, 0.000000, -0.000004) 70 O ( 0.000000, 0.000000, -0.000005) 71 O ( 0.000000, 0.000000, 0.000069) 72 O ( 0.000000, 0.000000, -0.000007) 73 O ( 0.000000, 0.000000, -0.000003) 74 Ni ( 0.000000, 0.000000, -0.000004) 75 H ( 0.000000, 0.000000, -0.000000) 76 O ( 0.000000, 0.000000, 0.000103) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +411.815014 Potential: -577.201112 External: +0.000000 XC: -398.882691 Entropy (-ST): -0.484538 Local: +24.807014 -------------------------- Free energy: -539.946313 Extrapolated: -539.704044 Dipole-layer corrected work functions: 5.705231, 6.752964 eV Spin contamination: 0.000335 electrons Fermi level: -6.22910 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.29294 0.26064 -6.29299 0.26069 0 347 -6.26718 0.22724 -6.26720 0.22727 0 348 -6.22914 0.16675 -6.22915 0.16676 0 349 -6.18200 0.09351 -6.18202 0.09353 1 346 -6.29681 0.26495 -6.29684 0.26497 1 347 -6.26497 0.22402 -6.26497 0.22402 1 348 -6.25927 0.21549 -6.25928 0.21549 1 349 -6.21602 0.14500 -6.21603 0.14501 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=348, [0.00, 0.25, 0.00]) -> (s=1, k=2, n=349, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.01036 0.05946 -0.36417 1 O -0.00517 0.00754 0.50065 2 O -0.47285 -0.02133 -0.69296 3 O 0.47218 -0.01905 -0.68740 4 O 0.01464 0.00964 0.21983 5 O -0.02216 0.05396 0.43896 6 O -0.00398 0.02836 -0.04412 7 O -0.00017 0.02127 -0.06379 8 O 0.04727 -0.12551 0.10791 9 O -0.04152 0.02827 -0.23861 10 O -0.11102 -0.06326 0.03200 11 O 0.16282 -0.05514 -0.00572 12 O 0.01323 -0.30477 -0.04176 13 O -0.05315 -0.02977 -0.07227 14 O 0.00264 0.00174 -0.35748 15 O 0.02203 0.00082 0.45017 16 O -0.47290 0.02117 -0.69253 17 O 0.47268 0.01960 -0.68789 18 O 0.00651 -0.00257 -0.10987 19 O -0.02973 -0.01612 0.17979 20 O -0.00443 -0.03169 -0.04632 21 O -0.00067 -0.02510 -0.06640 22 O 0.08370 0.00460 0.05156 23 O -0.02968 0.01972 -0.67769 24 O -0.12218 0.01743 0.02256 25 O 0.17773 0.01654 -0.01339 26 O -0.63345 0.03563 -0.84747 27 O -0.06247 0.04539 -0.03739 28 O -0.11165 0.04448 -0.10382 29 O -0.00984 -0.06736 -0.36381 30 O -0.00410 -0.00721 0.49696 31 O -0.44452 -0.00010 -0.70433 32 O 0.44774 -0.00024 -0.69847 33 O 0.00453 0.03642 0.17713 34 O -0.02377 -0.06806 0.46135 35 O 0.02869 -0.00482 -0.03901 36 O -0.03609 -0.00467 -0.03547 37 O 0.09483 0.28828 -0.03541 38 O -0.03529 0.01288 -0.29282 39 O 0.12443 -0.00956 0.00172 40 O -0.07276 0.00034 -0.01517 41 O 0.01527 0.37033 0.02167 42 O -0.31825 -0.02153 0.14474 43 O -0.23616 -0.01960 0.08009 44 O -0.00436 0.00921 1.34904 45 O 0.02400 0.00266 1.36812 46 O -0.00277 -0.00879 1.35129 47 Ru 0.00245 0.01734 1.69699 48 Ru -0.02552 -0.00221 -2.31158 49 Ru 0.02527 -0.01611 0.21650 50 Ru 0.02215 0.00992 -0.34073 51 Ru -0.07887 0.36175 -0.26121 52 Ru 0.01445 0.03535 0.41815 53 Ru 0.54971 -0.79469 -0.64836 54 Ru -0.27012 1.06049 0.18789 55 Ru -0.00532 0.00011 1.75636 56 Ru -0.02814 -0.00057 -2.31148 57 Ru -0.03598 -0.00785 0.41597 58 Ru 0.02273 -0.00303 -0.33486 59 Ru -0.10462 0.08107 0.05501 60 Ru 0.00455 -0.07738 0.46837 61 Ru 0.31627 -0.10600 0.42830 62 Ru -0.26798 -1.39377 0.22944 63 Ru 0.00225 -0.01773 1.69738 64 Ru 0.01153 0.00320 -2.32996 65 Ru 0.02464 -0.00343 0.22105 66 Ru 0.01883 0.00274 -0.44310 67 Ru -0.06146 -0.42490 -0.27496 68 Ru 0.03815 -0.04931 0.17427 69 Ru 0.48637 0.88335 -0.79181 70 O 0.00068 0.06498 0.70542 71 O -0.82377 0.04620 0.51262 72 O 0.01689 0.02833 0.57820 73 O -0.12772 0.10895 -0.03884 74 Ni 0.04723 0.03850 0.39256 75 H 0.66603 -0.00647 0.58202 76 O 0.78130 -0.01438 -0.56207 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196041 0.001225 20.169022 ( 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 0.018801 -0.016192 23.312478 ( 0.0000, 0.0000, 0.0000) 9 O 3.190880 0.000068 22.707359 ( 0.0000, 0.0000, 0.0000) 10 O 1.232416 1.558016 21.407710 ( 0.0000, 0.0000, 0.0000) 11 O 5.147781 1.560076 21.418336 ( 0.0000, 0.0000, 0.0000) 12 O 0.002185 -0.000331 25.784765 ( 0.0000, 0.0000, 0.0000) 13 O 4.445027 1.509342 24.639027 ( 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 3.190028 3.106577 20.178002 ( 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 0.005556 3.103379 23.413799 ( 0.0000, 0.0000, 0.0000) 23 O 3.198938 3.105572 22.683515 ( 0.0000, 0.0000, 0.0000) 24 O 1.232312 4.653493 21.407626 ( 0.0000, 0.0000, 0.0000) 25 O 5.146756 4.650277 21.418547 ( 0.0000, 0.0000, 0.0000) 26 O -0.036219 3.096736 25.917899 ( 0.0000, 0.0000, 0.0000) 27 O 4.445716 4.690671 24.637521 ( 0.0000, 0.0000, 0.0000) 28 O 1.973241 4.671983 24.667529 ( 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 3.195961 6.210375 20.169399 ( 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 0.014856 6.216259 23.315113 ( 0.0000, 0.0000, 0.0000) 38 O 3.187240 6.207099 22.708101 ( 0.0000, 0.0000, 0.0000) 39 O 1.250224 7.767751 21.388411 ( 0.0000, 0.0000, 0.0000) 40 O 5.126552 7.766634 21.399149 ( 0.0000, 0.0000, 0.0000) 41 O 0.002872 6.200970 25.787902 ( 0.0000, 0.0000, 0.0000) 42 O 4.438785 7.761110 24.587148 ( 0.0000, 0.0000, 0.0000) 43 O 1.979762 7.761184 24.603122 ( 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 -0.008516 -0.010554 21.416598 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186832 1.535306 21.446394 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210242 -0.036452 24.872921 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005160 1.442559 24.640551 ( 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 -0.006958 3.105499 21.427570 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186224 4.676091 21.446538 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216050 3.099474 24.688712 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.005888 4.759003 24.643295 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008953 6.220705 21.417733 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.184856 7.768259 21.456124 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.210687 6.234705 24.874934 ( 0.0000, 0.0000, 0.0000) 70 O 3.215196 6.231353 26.567096 ( 0.0000, 0.0000, 0.0000) 71 O 3.212880 3.090305 26.609734 ( 0.0000, 0.0000, 0.0000) 72 O 3.218253 -0.045217 26.565280 ( 0.0000, 0.0000, 0.0000) 73 O 1.972121 1.523525 24.662185 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017289 7.763743 24.602592 ( 0.0000, 0.0000, 1.1000) 75 H 0.699853 3.096164 26.589224 ( 0.0000, 0.0000, 0.0000) 76 O 2.227942 3.086999 27.419220 ( 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 09:23:36 -1.37 +inf -540.426342 2 1 -0.0005 iter: 2 09:24:36 -2.21 -2.28 -540.717319 3 1 -0.0005 iter: 3 09:25:35 -2.46 -2.11 -544.096252 3 1 -0.0002 iter: 4 09:26:35 -2.72 -1.81 -539.947899 3 1 -0.0004 iter: 5 09:27:35 -3.43 -2.59 -539.915525 3 1 -0.0004 iter: 6 09:28:34 -3.75 -2.74 -539.897405 3 1 -0.0006 iter: 7 09:29:33 -3.72 -2.78 -539.944974 3 1 -0.0011 iter: 8 09:30:33 -4.42 -2.57 -539.881079 3 1 -0.0004 iter: 9 09:31:32 -4.21 -2.88 -539.872154 2 1 -0.0002 iter: 10 09:32:32 -4.11 -2.93 -539.870991 3 1 -0.0008 iter: 11 09:33:31 -4.26 -2.94 -539.868194 3 1 -0.0010 iter: 12 09:34:31 -4.77 -2.95 -539.863876 3 1 -0.0008 iter: 13 09:35:30 -4.67 -3.07 -539.861663 3 1 +0.0000 iter: 14 09:36:30 -4.37 -3.14 -539.871044 3 1 -0.0001 iter: 15 09:37:29 -4.47 -2.90 -539.859099 2 1 -0.0001 iter: 16 09:38:29 -4.65 -3.23 -539.857572 3 1 -0.0002 iter: 17 09:39:29 -4.63 -3.31 -539.857400 3 1 -0.0000 iter: 18 09:40:28 -5.11 -3.25 -539.859387 2 1 -0.0002 iter: 19 09:41:28 -5.26 -3.21 -539.856223 3 1 +0.0000 iter: 20 09:42:27 -5.00 -3.44 -539.855492 3 1 -0.0002 iter: 21 09:43:27 -5.64 -3.49 -539.857958 2 1 +0.0001 iter: 22 09:44:26 -5.40 -3.30 -539.855550 2 1 -0.0003 iter: 23 09:45:26 -5.20 -3.60 -539.855426 3 1 +0.0001 iter: 24 09:46:25 -5.60 -3.68 -539.855816 2 1 -0.0004 iter: 25 09:47:25 -6.47 -3.59 -539.855299 2 1 +0.0004 iter: 26 09:48:24 -6.53 -3.66 -539.855403 2 1 -0.0002 iter: 27 09:49:23 -6.64 -3.74 -539.855644 2 1 +0.0009 iter: 28 09:50:23 -6.96 -3.67 -539.855311 2 1 +0.0004 iter: 29 09:51:22 -6.38 -3.75 -539.855411 3 1 +0.0015 iter: 30 09:52:22 -5.80 -3.84 -539.855519 3 1 +0.0012 iter: 31 09:53:21 -6.15 -3.90 -539.855562 2 1 +0.0022 iter: 32 09:54:21 -6.22 -3.97 -539.855544 2 1 +0.0023 iter: 33 09:55:20 -6.22 -3.90 -539.855646 2 1 +0.0029 iter: 34 09:56:19 -6.26 -4.07 -539.855621 2 1 +0.0034 Converged after 34 iterations. Dipole moment: (-60.451542, -41.701125, -0.333570) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002290) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000002) 1 O ( 0.000000, 0.000000, 0.000028) 2 O ( 0.000000, 0.000000, 0.000003) 3 O ( 0.000000, 0.000000, 0.000003) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000004) 9 O ( 0.000000, 0.000000, -0.000003) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000022) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, 0.000031) 16 O ( 0.000000, 0.000000, 0.000003) 17 O ( 0.000000, 0.000000, 0.000003) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000002) 23 O ( 0.000000, 0.000000, -0.000004) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000003) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, 0.000028) 31 O ( 0.000000, 0.000000, 0.000003) 32 O ( 0.000000, 0.000000, 0.000003) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000002) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000002) 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, -0.000019) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000128) 45 O ( 0.000000, 0.000000, 0.000106) 46 O ( 0.000000, 0.000000, 0.000129) 47 Ru ( 0.000000, 0.000000, 0.000010) 48 Ru ( 0.000000, 0.000000, 0.000419) 49 Ru ( 0.000000, 0.000000, -0.000022) 50 Ru ( 0.000000, 0.000000, 0.000011) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, -0.000014) 53 Ru ( 0.000000, 0.000000, -0.000010) 54 Ru ( 0.000000, 0.000000, 0.000087) 55 Ru ( 0.000000, 0.000000, 0.000017) 56 Ru ( 0.000000, 0.000000, 0.000420) 57 Ru ( 0.000000, 0.000000, -0.000019) 58 Ru ( 0.000000, 0.000000, 0.000007) 59 Ru ( 0.000000, 0.000000, -0.000004) 60 Ru ( 0.000000, 0.000000, -0.000016) 61 Ru ( 0.000000, 0.000000, -0.000095) 62 Ru ( 0.000000, 0.000000, -0.000046) 63 Ru ( 0.000000, 0.000000, 0.000013) 64 Ru ( 0.000000, 0.000000, 0.000557) 65 Ru ( 0.000000, 0.000000, -0.000022) 66 Ru ( 0.000000, 0.000000, 0.000017) 67 Ru ( 0.000000, 0.000000, 0.000012) 68 Ru ( 0.000000, 0.000000, -0.000024) 69 Ru ( 0.000000, 0.000000, -0.000004) 70 O ( 0.000000, 0.000000, -0.000007) 71 O ( 0.000000, 0.000000, 0.000079) 72 O ( 0.000000, 0.000000, -0.000011) 73 O ( 0.000000, 0.000000, -0.000003) 74 Ni ( 0.000000, 0.000000, -0.000011) 75 H ( 0.000000, 0.000000, 0.000000) 76 O ( 0.000000, 0.000000, 0.000115) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +410.044615 Potential: -575.649343 External: +0.000000 XC: -398.861484 Entropy (-ST): -0.481764 Local: +24.851473 -------------------------- Free energy: -540.096503 Extrapolated: -539.855621 Dipole-layer corrected work functions: 5.704202, 6.716225 eV Spin contamination: 0.000460 electrons Fermi level: -6.21021 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.27342 0.25991 -6.27313 0.25958 0 347 -6.25094 0.23103 -6.25078 0.23079 0 348 -6.20237 0.15362 -6.20234 0.15358 0 349 -6.16346 0.09396 -6.16340 0.09388 1 346 -6.28077 0.26798 -6.28054 0.26774 1 347 -6.25565 0.23758 -6.25551 0.23738 1 348 -6.23352 0.20482 -6.23344 0.20469 1 349 -6.19889 0.14787 -6.19880 0.14773 No gap Forces in eV/Ang: 0 O -0.01236 0.05577 -0.35370 1 O -0.00494 0.00658 0.51264 2 O -0.46836 -0.02037 -0.69129 3 O 0.46624 -0.01823 -0.68639 4 O 0.00065 -0.00099 0.05137 5 O -0.02426 0.07351 0.38838 6 O -0.00544 0.02184 -0.04198 7 O 0.00216 0.01273 -0.06025 8 O 0.01707 -0.00830 0.03874 9 O -0.01391 0.00555 -0.00721 10 O -0.01178 -0.02274 0.01265 11 O 0.03213 -0.02446 0.00808 12 O 0.00480 -0.03819 -0.05772 13 O 0.04226 0.02286 -0.02320 14 O 0.00370 -0.00078 -0.35755 15 O 0.02345 0.00068 0.48104 16 O -0.46831 0.02032 -0.69099 17 O 0.46637 0.01843 -0.68660 18 O 0.00464 -0.00173 -0.02528 19 O -0.03927 -0.00929 0.19953 20 O -0.00484 -0.02532 -0.04344 21 O 0.00115 -0.01657 -0.06201 22 O 0.02635 0.00344 0.05654 23 O -0.01171 0.00575 -0.17726 24 O -0.01623 0.01220 0.01322 25 O 0.03590 0.01314 0.00806 26 O -0.02211 0.01221 -0.10532 27 O 0.03889 -0.02142 -0.00311 28 O -0.03121 -0.03579 -0.03793 29 O -0.01219 -0.05977 -0.35423 30 O -0.00450 -0.00553 0.51202 31 O -0.44550 0.00001 -0.70284 32 O 0.45035 -0.00017 -0.69702 33 O -0.00039 0.01252 0.04354 34 O -0.02421 -0.09160 0.39825 35 O 0.01527 -0.00282 -0.03764 36 O -0.02268 -0.00266 -0.03149 37 O 0.01917 0.05060 0.01597 38 O -0.00714 0.00855 -0.02005 39 O 0.03614 -0.00162 -0.00260 40 O -0.02264 0.00226 -0.01739 41 O 0.00337 0.03875 -0.04428 42 O -0.09986 -0.00174 0.01591 43 O -0.01737 0.00117 0.02987 44 O -0.00271 0.00129 1.36412 45 O 0.02665 0.00117 1.37738 46 O -0.00191 -0.00026 1.36521 47 Ru 0.00242 0.02012 1.69234 48 Ru -0.02868 0.01129 -2.30599 49 Ru 0.02785 -0.03208 0.31226 50 Ru 0.02304 0.02302 -0.36057 51 Ru -0.00369 0.01321 -0.00366 52 Ru -0.00334 -0.01634 0.01648 53 Ru 0.01411 -0.04404 0.00701 54 Ru -0.00801 -0.06602 0.02703 55 Ru -0.00579 0.00001 1.75020 56 Ru -0.02975 -0.01253 -2.30633 57 Ru -0.03386 -0.00534 0.45909 58 Ru 0.02338 -0.01674 -0.36044 59 Ru -0.00357 0.00185 -0.00710 60 Ru -0.00478 0.00900 0.01715 61 Ru 0.01996 -0.00883 0.05301 62 Ru -0.00939 0.03799 0.03157 63 Ru 0.00238 -0.02042 1.69271 64 Ru 0.00780 0.00065 -2.31882 65 Ru 0.02791 0.02031 0.31431 66 Ru 0.02330 0.00099 -0.44535 67 Ru -0.00519 -0.02242 -0.00142 68 Ru -0.00576 -0.00456 0.00827 69 Ru 0.01036 0.01829 0.00485 70 O -0.00515 -0.00235 0.02759 71 O 0.12978 0.00200 -0.19213 72 O -0.01553 0.06456 0.02399 73 O -0.04144 0.06913 -0.01803 74 Ni -0.00207 -0.00676 0.01619 75 H 0.00671 -0.00019 0.01165 76 O -0.12303 0.01048 0.10866 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196156 0.001379 20.168811 ( 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 0.019456 -0.017434 23.312904 ( 0.0000, 0.0000, 0.0000) 9 O 3.190633 0.000300 22.707040 ( 0.0000, 0.0000, 0.0000) 10 O 1.232220 1.557712 21.407719 ( 0.0000, 0.0000, 0.0000) 11 O 5.148383 1.559737 21.418359 ( 0.0000, 0.0000, 0.0000) 12 O 0.002493 -0.001308 25.783912 ( 0.0000, 0.0000, 0.0000) 13 O 4.445917 1.510379 24.636977 ( 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 3.190303 3.106638 20.177611 ( 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 0.006494 3.103508 23.413482 ( 0.0000, 0.0000, 0.0000) 23 O 3.198800 3.105795 22.680256 ( 0.0000, 0.0000, 0.0000) 24 O 1.232060 4.653812 21.407680 ( 0.0000, 0.0000, 0.0000) 25 O 5.147517 4.650666 21.418630 ( 0.0000, 0.0000, 0.0000) 26 O -0.034290 3.096984 25.914171 ( 0.0000, 0.0000, 0.0000) 27 O 4.446446 4.690650 24.636123 ( 0.0000, 0.0000, 0.0000) 28 O 1.972607 4.672280 24.666050 ( 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 3.196077 6.210679 20.169179 ( 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 0.016068 6.219282 23.314957 ( 0.0000, 0.0000, 0.0000) 38 O 3.187452 6.207888 22.707597 ( 0.0000, 0.0000, 0.0000) 39 O 1.250897 7.767986 21.387908 ( 0.0000, 0.0000, 0.0000) 40 O 5.126294 7.766947 21.398116 ( 0.0000, 0.0000, 0.0000) 41 O 0.002965 6.202779 25.786803 ( 0.0000, 0.0000, 0.0000) 42 O 4.437504 7.761940 24.589078 ( 0.0000, 0.0000, 0.0000) 43 O 1.980647 7.761875 24.604747 ( 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 -0.008436 -0.010410 21.416334 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186961 1.535206 21.446327 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210861 -0.036876 24.872795 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005543 1.442996 24.640058 ( 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 -0.006851 3.105584 21.427551 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186376 4.676300 21.446499 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216443 3.099827 24.688170 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.006223 4.758678 24.642653 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008827 6.220709 21.417419 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.184858 7.768328 21.456029 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211262 6.235930 24.874712 ( 0.0000, 0.0000, 0.0000) 70 O 3.214960 6.229466 26.567595 ( 0.0000, 0.0000, 0.0000) 71 O 3.213726 3.091541 26.608552 ( 0.0000, 0.0000, 0.0000) 72 O 3.217202 -0.038929 26.565806 ( 0.0000, 0.0000, 0.0000) 73 O 1.971304 1.525261 24.661228 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017780 7.764044 24.602564 ( 0.0000, 0.0000, 1.1000) 75 H 0.701283 3.096488 26.588677 ( 0.0000, 0.0000, 0.0000) 76 O 2.228549 3.088000 27.417509 ( 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 09:58:53 -2.99 +inf -543.712423 3 1 +0.0031 iter: 2 09:59:52 -1.61 -1.76 -606.476852 37 1 +0.0003 iter: 3 10:00:52 -1.99 -1.28 -541.449757 36 1 +0.0010 iter: 4 10:01:51 -2.57 -2.04 -540.047243 4 1 +0.0021 iter: 5 10:02:51 -2.78 -2.50 -539.930168 3 1 +0.0029 iter: 6 10:03:50 -3.66 -2.68 -539.870714 3 1 +0.0028 iter: 7 10:04:50 -4.11 -3.08 -539.861115 3 1 +0.0038 iter: 8 10:05:50 -4.39 -3.39 -539.859224 3 1 +0.0022 iter: 9 10:06:49 -4.82 -3.46 -539.857856 3 1 +0.0026 iter: 10 10:07:49 -5.17 -3.62 -539.857441 2 1 +0.0019 iter: 11 10:08:49 -5.53 -3.55 -539.857334 2 1 +0.0027 iter: 12 10:09:48 -5.60 -3.69 -539.856624 2 1 +0.0001 iter: 13 10:10:47 -5.86 -3.72 -539.856524 2 1 +0.0001 iter: 14 10:11:47 -5.97 -3.71 -539.858011 2 1 +0.0001 iter: 15 10:12:46 -5.96 -3.53 -539.856354 2 1 +0.0002 iter: 16 10:13:45 -6.01 -3.92 -539.856187 3 1 +0.0003 iter: 17 10:14:44 -6.61 -3.93 -539.856236 2 1 +0.0003 iter: 18 10:15:44 -6.53 -4.05 -539.856008 2 1 +0.0002 Converged after 18 iterations. Dipole moment: (-60.790445, -42.079868, -0.334708) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000122) 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, -0.000003) 3 O ( 0.000000, 0.000000, -0.000003) 4 O ( 0.000000, 0.000000, -0.000000) 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, 0.000004) 9 O ( 0.000000, 0.000000, -0.000000) 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, -0.000002) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, -0.000003) 17 O ( 0.000000, 0.000000, -0.000003) 18 O ( 0.000000, 0.000000, 0.000001) 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, 0.000004) 23 O ( 0.000000, 0.000000, 0.000000) 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, -0.000003) 28 O ( 0.000000, 0.000000, -0.000004) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, -0.000004) 32 O ( 0.000000, 0.000000, -0.000004) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, -0.000002) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000043) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000022) 45 O ( 0.000000, 0.000000, 0.000021) 46 O ( 0.000000, 0.000000, 0.000022) 47 Ru ( 0.000000, 0.000000, -0.000059) 48 Ru ( 0.000000, 0.000000, 0.000106) 49 Ru ( 0.000000, 0.000000, -0.000046) 50 Ru ( 0.000000, 0.000000, 0.000015) 51 Ru ( 0.000000, 0.000000, -0.000006) 52 Ru ( 0.000000, 0.000000, 0.000015) 53 Ru ( 0.000000, 0.000000, -0.000007) 54 Ru ( 0.000000, 0.000000, -0.000004) 55 Ru ( 0.000000, 0.000000, -0.000035) 56 Ru ( 0.000000, 0.000000, 0.000106) 57 Ru ( 0.000000, 0.000000, -0.000038) 58 Ru ( 0.000000, 0.000000, 0.000009) 59 Ru ( 0.000000, 0.000000, -0.000006) 60 Ru ( 0.000000, 0.000000, 0.000014) 61 Ru ( 0.000000, 0.000000, -0.000067) 62 Ru ( 0.000000, 0.000000, -0.000107) 63 Ru ( 0.000000, 0.000000, -0.000057) 64 Ru ( 0.000000, 0.000000, 0.000132) 65 Ru ( 0.000000, 0.000000, -0.000046) 66 Ru ( 0.000000, 0.000000, 0.000020) 67 Ru ( 0.000000, 0.000000, 0.000009) 68 Ru ( 0.000000, 0.000000, 0.000008) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, 0.000067) 72 O ( 0.000000, 0.000000, -0.000004) 73 O ( 0.000000, 0.000000, -0.000003) 74 Ni ( 0.000000, 0.000000, -0.000020) 75 H ( 0.000000, 0.000000, -0.000000) 76 O ( 0.000000, 0.000000, 0.000097) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +410.521691 Potential: -576.109801 External: +0.000000 XC: -398.866677 Entropy (-ST): -0.481162 Local: +24.839360 -------------------------- Free energy: -540.096590 Extrapolated: -539.856008 Dipole-layer corrected work functions: 5.705224, 6.720699 eV Spin contamination: 0.000733 electrons Fermi level: -6.21296 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.27603 0.25976 -6.27601 0.25973 0 347 -6.25393 0.23137 -6.25392 0.23136 0 348 -6.20450 0.15260 -6.20451 0.15261 0 349 -6.16643 0.09427 -6.16642 0.09426 1 346 -6.28353 0.26799 -6.28351 0.26797 1 347 -6.25876 0.23807 -6.25874 0.23804 1 348 -6.23582 0.20412 -6.23585 0.20416 1 349 -6.20171 0.14799 -6.20171 0.14800 No gap Forces in eV/Ang: 0 O -0.01220 0.05579 -0.36281 1 O -0.00501 0.00737 0.50651 2 O -0.47364 -0.02041 -0.68496 3 O 0.47149 -0.01844 -0.68036 4 O 0.00109 0.01144 0.01880 5 O -0.02314 0.07174 0.37223 6 O -0.00652 0.02023 -0.04338 7 O 0.00298 0.01178 -0.06150 8 O 0.00802 -0.00383 0.03349 9 O -0.00923 0.01101 0.00524 10 O 0.00291 -0.01594 0.00970 11 O 0.00845 -0.01916 0.01354 12 O 0.00027 0.02269 -0.04511 13 O 0.02852 0.01478 -0.02476 14 O 0.00385 -0.00132 -0.36757 15 O 0.02341 0.00074 0.47841 16 O -0.47361 0.02030 -0.68473 17 O 0.47158 0.01859 -0.68057 18 O 0.00419 0.00004 -0.04221 19 O -0.03781 -0.00948 0.18951 20 O -0.00654 -0.02357 -0.04392 21 O 0.00268 -0.01550 -0.06229 22 O 0.00889 0.00070 -0.01415 23 O -0.00574 0.00286 -0.06967 24 O 0.00214 0.00989 0.01155 25 O 0.00835 0.01535 0.01594 26 O 0.04396 0.00422 0.01141 27 O 0.02264 -0.01107 -0.01242 28 O -0.00870 0.00121 -0.03390 29 O -0.01200 -0.05926 -0.36321 30 O -0.00464 -0.00622 0.50642 31 O -0.45055 0.00003 -0.69670 32 O 0.45553 -0.00011 -0.69073 33 O 0.00025 -0.00492 0.01287 34 O -0.02317 -0.08949 0.38128 35 O 0.01578 -0.00251 -0.04076 36 O -0.02337 -0.00230 -0.03416 37 O 0.00762 0.03405 0.02741 38 O 0.00019 0.00141 -0.00468 39 O 0.01254 0.00118 -0.00674 40 O -0.00597 0.00339 -0.01449 41 O -0.00159 -0.01802 -0.05146 42 O -0.04662 0.00284 -0.00177 43 O 0.00036 0.00455 0.01413 44 O -0.00241 0.00144 1.37358 45 O 0.02680 0.00105 1.38443 46 O -0.00168 -0.00048 1.37432 47 Ru 0.00234 0.02034 1.67700 48 Ru -0.02876 0.01113 -2.30906 49 Ru 0.02796 -0.02979 0.31235 50 Ru 0.02361 0.02173 -0.36353 51 Ru -0.00462 -0.00028 -0.00337 52 Ru -0.00009 -0.01930 0.00622 53 Ru 0.00382 -0.00777 0.03568 54 Ru -0.02321 -0.08484 0.03486 55 Ru -0.00571 -0.00002 1.73561 56 Ru -0.02960 -0.01223 -2.30937 57 Ru -0.03421 -0.00427 0.45869 58 Ru 0.02396 -0.01521 -0.36315 59 Ru -0.00576 0.00125 -0.00018 60 Ru -0.00051 0.01814 0.00619 61 Ru 0.02179 -0.00501 0.01550 62 Ru -0.02402 0.08334 0.03182 63 Ru 0.00231 -0.02062 1.67727 64 Ru 0.00760 0.00041 -2.32258 65 Ru 0.02814 0.01845 0.31444 66 Ru 0.02342 0.00047 -0.44553 67 Ru -0.00650 -0.00361 -0.00479 68 Ru 0.00179 -0.00110 0.00463 69 Ru 0.00187 -0.01722 0.03609 70 O -0.00203 -0.00724 -0.01430 71 O 0.23884 0.00477 -0.25584 72 O -0.00510 0.07918 -0.00983 73 O -0.01649 0.02253 -0.01857 74 Ni -0.01081 -0.00582 -0.00518 75 H -0.04324 -0.00049 -0.02962 76 O -0.26531 0.01181 0.21490 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196349 0.001878 20.167223 ( 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 0.020812 -0.021021 23.313188 ( 0.0000, 0.0000, 0.0000) 9 O 3.189998 0.000939 22.706558 ( 0.0000, 0.0000, 0.0000) 10 O 1.232160 1.556894 21.407634 ( 0.0000, 0.0000, 0.0000) 11 O 5.149179 1.558911 21.418450 ( 0.0000, 0.0000, 0.0000) 12 O 0.003248 -0.003242 25.782747 ( 0.0000, 0.0000, 0.0000) 13 O 4.447850 1.512773 24.633272 ( 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 3.190924 3.106773 20.175831 ( 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 0.008057 3.103543 23.412181 ( 0.0000, 0.0000, 0.0000) 23 O 3.198429 3.106133 22.675395 ( 0.0000, 0.0000, 0.0000) 24 O 1.231899 4.654591 21.407687 ( 0.0000, 0.0000, 0.0000) 25 O 5.148595 4.651600 21.418842 ( 0.0000, 0.0000, 0.0000) 26 O -0.029424 3.097372 25.907152 ( 0.0000, 0.0000, 0.0000) 27 O 4.448009 4.690395 24.633889 ( 0.0000, 0.0000, 0.0000) 28 O 1.971223 4.673255 24.663589 ( 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 3.196271 6.211093 20.167551 ( 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 0.018462 6.225872 23.314181 ( 0.0000, 0.0000, 0.0000) 38 O 3.187698 6.208973 22.706801 ( 0.0000, 0.0000, 0.0000) 39 O 1.252083 7.768420 21.386618 ( 0.0000, 0.0000, 0.0000) 40 O 5.125713 7.767544 21.395514 ( 0.0000, 0.0000, 0.0000) 41 O 0.003158 6.206043 25.785105 ( 0.0000, 0.0000, 0.0000) 42 O 4.434438 7.763613 24.592138 ( 0.0000, 0.0000, 0.0000) 43 O 1.983315 7.763162 24.607553 ( 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 -0.008266 -0.011057 21.416005 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187386 1.534667 21.445029 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211338 -0.035631 24.873627 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006676 1.440923 24.639187 ( 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 -0.006606 3.105586 21.428077 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186846 4.677080 21.445105 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216819 3.100583 24.686398 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.007224 4.761155 24.641310 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008658 6.221605 21.417010 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.184899 7.768476 21.455276 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211843 6.235972 24.875397 ( 0.0000, 0.0000, 0.0000) 70 O 3.214411 6.226499 26.568309 ( 0.0000, 0.0000, 0.0000) 71 O 3.217490 3.093833 26.605836 ( 0.0000, 0.0000, 0.0000) 72 O 3.215468 -0.026290 26.566593 ( 0.0000, 0.0000, 0.0000) 73 O 1.969812 1.528104 24.660134 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.018434 7.764245 24.601401 ( 0.0000, 0.0000, 1.1000) 75 H 0.702443 3.097054 26.586647 ( 0.0000, 0.0000, 0.0000) 76 O 2.227777 3.090119 27.415584 ( 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 10:18:17 -2.75 +inf -542.958143 3 1 +0.0000 iter: 2 10:19:16 -1.70 -1.81 -593.751609 37 1 -0.0001 iter: 3 10:20:16 -1.97 -1.30 -540.749157 34 1 +0.0000 iter: 4 10:21:16 -2.54 -2.15 -539.914620 4 1 +0.0001 iter: 5 10:22:15 -2.98 -2.75 -539.873617 3 1 +0.0001 iter: 6 10:23:15 -3.75 -3.02 -539.862934 3 1 +0.0001 iter: 7 10:24:14 -4.12 -3.33 -539.857838 3 1 +0.0002 iter: 8 10:25:14 -4.70 -3.52 -539.857756 3 1 -0.0000 iter: 9 10:26:13 -5.32 -3.56 -539.858840 2 1 -0.0001 iter: 10 10:27:13 -5.51 -3.33 -539.856986 2 1 -0.0001 iter: 11 10:28:12 -5.65 -3.59 -539.856547 3 1 -0.0000 iter: 12 10:29:12 -5.86 -3.69 -539.856491 2 1 +0.0001 iter: 13 10:30:12 -6.22 -3.60 -539.856807 2 1 -0.0002 iter: 14 10:31:11 -6.27 -3.66 -539.856238 2 1 -0.0002 iter: 15 10:32:11 -6.10 -3.79 -539.856143 3 1 -0.0002 iter: 16 10:33:10 -6.56 -3.69 -539.856369 2 1 -0.0003 iter: 17 10:34:10 -6.55 -3.80 -539.856090 2 1 -0.0003 iter: 18 10:35:09 -5.85 -3.90 -539.855827 3 1 -0.0003 iter: 19 10:36:09 -6.06 -4.07 -539.856006 2 1 -0.0003 Converged after 19 iterations. Dipole moment: (-61.537074, -42.857553, -0.334833) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000245) 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, -0.000004) 3 O ( 0.000000, 0.000000, -0.000004) 4 O ( 0.000000, 0.000000, 0.000001) 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, 0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000005) 13 O ( 0.000000, 0.000000, -0.000002) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000004) 17 O ( 0.000000, 0.000000, -0.000004) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, 0.000001) 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, 0.000001) 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, -0.000003) 29 O ( 0.000000, 0.000000, -0.000001) 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, 0.000000) 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, -0.000004) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000033) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000004) 45 O ( 0.000000, 0.000000, 0.000005) 46 O ( 0.000000, 0.000000, 0.000004) 47 Ru ( 0.000000, 0.000000, -0.000067) 48 Ru ( 0.000000, 0.000000, 0.000024) 49 Ru ( 0.000000, 0.000000, -0.000024) 50 Ru ( 0.000000, 0.000000, 0.000010) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, 0.000016) 53 Ru ( 0.000000, 0.000000, -0.000008) 54 Ru ( 0.000000, 0.000000, 0.000002) 55 Ru ( 0.000000, 0.000000, -0.000040) 56 Ru ( 0.000000, 0.000000, 0.000022) 57 Ru ( 0.000000, 0.000000, -0.000020) 58 Ru ( 0.000000, 0.000000, 0.000006) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, 0.000015) 61 Ru ( 0.000000, 0.000000, -0.000037) 62 Ru ( 0.000000, 0.000000, -0.000090) 63 Ru ( 0.000000, 0.000000, -0.000064) 64 Ru ( 0.000000, 0.000000, 0.000013) 65 Ru ( 0.000000, 0.000000, -0.000024) 66 Ru ( 0.000000, 0.000000, 0.000015) 67 Ru ( 0.000000, 0.000000, 0.000007) 68 Ru ( 0.000000, 0.000000, 0.000012) 69 Ru ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, -0.000003) 71 O ( 0.000000, 0.000000, 0.000043) 72 O ( 0.000000, 0.000000, -0.000006) 73 O ( 0.000000, 0.000000, -0.000002) 74 Ni ( 0.000000, 0.000000, -0.000028) 75 H ( 0.000000, 0.000000, -0.000000) 76 O ( 0.000000, 0.000000, 0.000059) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +410.365886 Potential: -575.945601 External: +0.000000 XC: -398.856970 Entropy (-ST): -0.480262 Local: +24.820809 -------------------------- Free energy: -540.096137 Extrapolated: -539.856006 Dipole-layer corrected work functions: 5.707217, 6.723073 eV Spin contamination: 0.000370 electrons Fermi level: -6.21514 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.27786 0.25935 -6.27787 0.25936 0 347 -6.25646 0.23186 -6.25647 0.23187 0 348 -6.20711 0.15330 -6.20712 0.15332 0 349 -6.16874 0.09444 -6.16874 0.09444 1 346 -6.28506 0.26731 -6.28507 0.26731 1 347 -6.26191 0.23938 -6.26191 0.23938 1 348 -6.23955 0.20655 -6.23957 0.20659 1 349 -6.20196 0.14482 -6.20198 0.14485 No gap Forces in eV/Ang: 0 O -0.01247 0.05556 -0.36153 1 O -0.00476 0.00831 0.50341 2 O -0.47380 -0.02073 -0.68708 3 O 0.47148 -0.01882 -0.68239 4 O 0.00274 0.00801 0.02324 5 O -0.02226 0.07215 0.36388 6 O -0.00537 0.01984 -0.05088 7 O 0.00149 0.01185 -0.06835 8 O -0.00616 0.02782 0.03599 9 O -0.00280 0.01221 0.01154 10 O 0.00604 -0.01347 0.00717 11 O -0.00205 -0.01716 0.01442 12 O -0.00736 0.02039 -0.01903 13 O 0.00795 -0.01541 -0.01810 14 O 0.00458 -0.00213 -0.36747 15 O 0.02277 0.00081 0.47407 16 O -0.47376 0.02058 -0.68696 17 O 0.47147 0.01884 -0.68259 18 O 0.00040 -0.00064 -0.03295 19 O -0.03787 -0.00937 0.18659 20 O -0.00569 -0.02302 -0.05088 21 O 0.00165 -0.01533 -0.06856 22 O 0.00214 0.00149 -0.03608 23 O 0.00675 0.00105 -0.02289 24 O 0.00827 0.00760 0.00951 25 O -0.00558 0.01550 0.01869 26 O 0.06617 0.00536 0.07250 27 O 0.00018 0.00791 -0.01137 28 O 0.03636 0.01572 -0.02143 29 O -0.01225 -0.05836 -0.36189 30 O -0.00455 -0.00702 0.50386 31 O -0.45098 0.00011 -0.69933 32 O 0.45634 -0.00003 -0.69351 33 O 0.00144 -0.00655 0.01754 34 O -0.02265 -0.09046 0.37266 35 O 0.01600 -0.00204 -0.04842 36 O -0.02363 -0.00179 -0.04112 37 O 0.00655 0.00984 0.04112 38 O 0.00781 -0.00026 0.00377 39 O -0.00002 0.00237 -0.01041 40 O -0.00126 0.00307 -0.00987 41 O -0.00749 -0.00848 -0.04390 42 O 0.01461 0.00185 0.01017 43 O -0.01163 0.00492 0.01385 44 O -0.00239 0.00072 1.35258 45 O 0.02692 0.00070 1.36421 46 O -0.00183 0.00013 1.35307 47 Ru 0.00242 0.02050 1.68979 48 Ru -0.02823 0.01252 -2.33020 49 Ru 0.02774 -0.03063 0.28727 50 Ru 0.02403 0.02318 -0.37153 51 Ru 0.00198 0.01527 -0.01650 52 Ru -0.00458 0.00121 0.00009 53 Ru -0.00121 0.00757 0.00153 54 Ru -0.03178 0.00145 -0.01516 55 Ru -0.00578 0.00000 1.74749 56 Ru -0.02869 -0.01330 -2.33040 57 Ru -0.03221 -0.00350 0.43356 58 Ru 0.02437 -0.01609 -0.37117 59 Ru -0.00094 0.00266 -0.00461 60 Ru -0.00399 0.00712 0.00083 61 Ru -0.01156 0.00377 -0.01559 62 Ru -0.03205 0.02631 -0.02587 63 Ru 0.00243 -0.02083 1.69003 64 Ru 0.00667 -0.00005 -2.34600 65 Ru 0.02796 0.02149 0.28865 66 Ru 0.02403 -0.00006 -0.45437 67 Ru 0.00199 -0.00821 -0.02662 68 Ru 0.00499 0.00560 0.00755 69 Ru -0.00630 -0.01505 0.00585 70 O 0.00205 -0.01567 -0.01984 71 O 0.15948 0.00400 -0.18755 72 O 0.00420 0.03458 -0.01228 73 O 0.02612 -0.01041 -0.02341 74 Ni -0.01440 0.00898 -0.00309 75 H -0.04595 -0.00016 -0.05118 76 O -0.19096 0.00666 0.15075 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196563 0.002344 20.166370 ( 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 0.021766 -0.023515 23.313765 ( 0.0000, 0.0000, 0.0000) 9 O 3.189487 0.001611 22.706300 ( 0.0000, 0.0000, 0.0000) 10 O 1.232131 1.556046 21.407608 ( 0.0000, 0.0000, 0.0000) 11 O 5.149815 1.558019 21.418676 ( 0.0000, 0.0000, 0.0000) 12 O 0.003701 -0.004795 25.781880 ( 0.0000, 0.0000, 0.0000) 13 O 4.449359 1.514188 24.630261 ( 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 3.191407 3.106863 20.173986 ( 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 0.009317 3.103599 23.410731 ( 0.0000, 0.0000, 0.0000) 23 O 3.198289 3.106423 22.670861 ( 0.0000, 0.0000, 0.0000) 24 O 1.231835 4.655323 21.407769 ( 0.0000, 0.0000, 0.0000) 25 O 5.149396 4.652554 21.419225 ( 0.0000, 0.0000, 0.0000) 26 O -0.024481 3.097833 25.902631 ( 0.0000, 0.0000, 0.0000) 27 O 4.449118 4.690468 24.632114 ( 0.0000, 0.0000, 0.0000) 28 O 1.970977 4.674172 24.661541 ( 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 3.196461 6.211382 20.166577 ( 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 0.020530 6.231419 23.314067 ( 0.0000, 0.0000, 0.0000) 38 O 3.188047 6.209836 22.706180 ( 0.0000, 0.0000, 0.0000) 39 O 1.252896 7.768799 21.385371 ( 0.0000, 0.0000, 0.0000) 40 O 5.125318 7.768060 21.393241 ( 0.0000, 0.0000, 0.0000) 41 O 0.003160 6.208863 25.783338 ( 0.0000, 0.0000, 0.0000) 42 O 4.432370 7.764905 24.594906 ( 0.0000, 0.0000, 0.0000) 43 O 1.985097 7.764241 24.610083 ( 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 -0.008033 -0.011412 21.415425 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187654 1.534351 21.443874 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211599 -0.034471 24.874021 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007166 1.440044 24.637889 ( 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 -0.006343 3.105626 21.428356 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187167 4.677789 21.443891 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216831 3.101326 24.684392 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.007598 4.762951 24.639429 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008411 6.222366 21.416169 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185006 7.768718 21.454776 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.212107 6.235953 24.875661 ( 0.0000, 0.0000, 0.0000) 70 O 3.214045 6.223897 26.568646 ( 0.0000, 0.0000, 0.0000) 71 O 3.220543 3.095710 26.603306 ( 0.0000, 0.0000, 0.0000) 72 O 3.214248 -0.016300 26.567056 ( 0.0000, 0.0000, 0.0000) 73 O 1.969334 1.530200 24.659038 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.018835 7.764631 24.600532 ( 0.0000, 0.0000, 1.1000) 75 H 0.702787 3.097503 26.584146 ( 0.0000, 0.0000, 0.0000) 76 O 2.226803 3.091890 27.414673 ( 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 10:38:41 -2.71 +inf -545.192446 3 1 -0.0000 iter: 2 10:39:41 -1.68 -1.75 -602.355059 35 1 -0.0001 iter: 3 10:40:40 -1.93 -1.30 -540.005202 33 1 -0.0001 iter: 4 10:41:40 -2.76 -2.56 -539.916468 3 1 -0.0001 iter: 5 10:42:39 -3.03 -2.73 -539.880195 3 1 -0.0001 iter: 6 10:43:39 -4.03 -2.91 -539.865080 3 1 -0.0001 iter: 7 10:44:38 -4.07 -3.14 -539.860303 3 1 -0.0001 iter: 8 10:45:38 -4.76 -3.23 -539.855800 2 1 -0.0001 iter: 9 10:46:37 -5.10 -3.57 -539.855388 2 1 -0.0001 iter: 10 10:47:37 -5.34 -3.62 -539.855075 2 1 -0.0002 iter: 11 10:48:36 -5.72 -3.61 -539.855152 2 1 -0.0002 iter: 12 10:49:36 -5.80 -3.67 -539.854638 2 1 -0.0002 iter: 13 10:50:35 -5.77 -3.77 -539.854487 2 1 -0.0003 iter: 14 10:51:35 -6.38 -3.79 -539.854804 2 1 -0.0003 iter: 15 10:52:34 -6.30 -3.79 -539.854396 2 1 -0.0002 iter: 16 10:53:33 -6.15 -3.86 -539.854289 2 1 -0.0003 iter: 17 10:54:33 -6.14 -3.94 -539.854223 2 1 -0.0002 iter: 18 10:55:32 -6.16 -4.07 -539.854186 2 1 -0.0002 Converged after 18 iterations. Dipole moment: (-62.153188, -43.517085, -0.339058) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000184) 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, 0.000000) 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, -0.000001) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000008) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000002) 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, 0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000002) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000002) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000003) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000011) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000003) 45 O ( 0.000000, 0.000000, -0.000003) 46 O ( 0.000000, 0.000000, -0.000003) 47 Ru ( 0.000000, 0.000000, -0.000022) 48 Ru ( 0.000000, 0.000000, -0.000010) 49 Ru ( 0.000000, 0.000000, -0.000012) 50 Ru ( 0.000000, 0.000000, 0.000006) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000013) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, -0.000012) 55 Ru ( 0.000000, 0.000000, -0.000011) 56 Ru ( 0.000000, 0.000000, -0.000011) 57 Ru ( 0.000000, 0.000000, -0.000008) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000007) 60 Ru ( 0.000000, 0.000000, 0.000013) 61 Ru ( 0.000000, 0.000000, -0.000024) 62 Ru ( 0.000000, 0.000000, -0.000030) 63 Ru ( 0.000000, 0.000000, -0.000022) 64 Ru ( 0.000000, 0.000000, -0.000013) 65 Ru ( 0.000000, 0.000000, -0.000011) 66 Ru ( 0.000000, 0.000000, 0.000006) 67 Ru ( 0.000000, 0.000000, 0.000006) 68 Ru ( 0.000000, 0.000000, 0.000010) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, 0.000017) 72 O ( 0.000000, 0.000000, -0.000001) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, -0.000028) 75 H ( 0.000000, 0.000000, -0.000000) 76 O ( 0.000000, 0.000000, 0.000025) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +410.517434 Potential: -576.091895 External: +0.000000 XC: -398.864224 Entropy (-ST): -0.479943 Local: +24.824470 -------------------------- Free energy: -540.094158 Extrapolated: -539.854186 Dipole-layer corrected work functions: 5.704976, 6.733648 eV Spin contamination: 0.000155 electrons Fermi level: -6.21931 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28271 0.26013 -6.28272 0.26014 0 347 -6.26129 0.23278 -6.26130 0.23280 0 348 -6.21009 0.15134 -6.21010 0.15135 0 349 -6.17297 0.09452 -6.17297 0.09453 1 346 -6.28973 0.26784 -6.28974 0.26785 1 347 -6.26611 0.23942 -6.26611 0.23943 1 348 -6.24253 0.20468 -6.24254 0.20470 1 349 -6.20680 0.14593 -6.20681 0.14595 No gap Forces in eV/Ang: 0 O -0.01256 0.05434 -0.34879 1 O -0.00482 0.00950 0.50409 2 O -0.47423 -0.02091 -0.68672 3 O 0.47186 -0.01897 -0.68213 4 O 0.00192 -0.00202 0.04229 5 O -0.02178 0.07413 0.35717 6 O -0.00509 0.01848 -0.04990 7 O 0.00108 0.01106 -0.06684 8 O -0.02136 0.07754 0.02709 9 O 0.00538 0.00447 0.02270 10 O 0.00459 -0.00426 0.00526 11 O -0.00683 -0.00841 0.01144 12 O -0.01187 0.04609 -0.00206 13 O -0.01081 -0.02887 -0.00934 14 O 0.00509 -0.00255 -0.35550 15 O 0.02257 0.00083 0.47381 16 O -0.47419 0.02075 -0.68673 17 O 0.47177 0.01888 -0.68233 18 O -0.00499 -0.00209 0.00022 19 O -0.03814 -0.00917 0.19488 20 O -0.00570 -0.02158 -0.04949 21 O 0.00167 -0.01443 -0.06663 22 O -0.00741 0.00335 -0.01110 23 O 0.00738 -0.00179 0.01574 24 O 0.00816 0.00023 0.00780 25 O -0.01156 0.00786 0.01670 26 O -0.02900 0.00839 0.08731 27 O -0.01107 0.01155 -0.01125 28 O 0.06066 0.00936 -0.01641 29 O -0.01231 -0.05667 -0.34915 30 O -0.00471 -0.00818 0.50497 31 O -0.45166 0.00016 -0.69946 32 O 0.45728 0.00004 -0.69356 33 O 0.00074 -0.00570 0.03833 34 O -0.02255 -0.09292 0.36584 35 O 0.01602 -0.00158 -0.04685 36 O -0.02351 -0.00127 -0.03878 37 O -0.00329 -0.06588 0.04607 38 O 0.01162 -0.00491 0.01921 39 O -0.01177 0.00144 -0.00278 40 O 0.00249 0.00128 0.00452 41 O -0.00903 -0.03657 -0.02597 42 O 0.07534 -0.00572 0.00726 43 O -0.03576 0.00218 -0.00189 44 O -0.00225 0.00007 1.35661 45 O 0.02700 0.00039 1.36828 46 O -0.00186 0.00079 1.35683 47 Ru 0.00240 0.02053 1.69845 48 Ru -0.02857 0.01344 -2.31898 49 Ru 0.02811 -0.03176 0.28717 50 Ru 0.02422 0.02623 -0.36201 51 Ru 0.00480 0.00552 -0.00876 52 Ru -0.00186 0.00488 -0.00170 53 Ru -0.00675 0.02983 0.01215 54 Ru -0.02079 -0.00309 -0.00366 55 Ru -0.00574 0.00001 1.75579 56 Ru -0.02876 -0.01386 -2.31905 57 Ru -0.03191 -0.00287 0.42751 58 Ru 0.02456 -0.01902 -0.36187 59 Ru 0.00129 0.00228 -0.00986 60 Ru -0.00037 0.00705 -0.00229 61 Ru 0.00410 0.00567 -0.01627 62 Ru -0.02032 0.04132 -0.02089 63 Ru 0.00243 -0.02090 1.69876 64 Ru 0.00634 -0.00048 -2.33579 65 Ru 0.02827 0.02440 0.28732 66 Ru 0.02333 -0.00012 -0.44535 67 Ru 0.00619 0.00488 -0.01905 68 Ru 0.00400 0.00912 0.01661 69 Ru -0.00989 -0.01410 0.01628 70 O 0.00794 -0.00970 -0.03368 71 O 0.01220 0.00166 -0.02846 72 O 0.00169 0.01750 -0.03240 73 O 0.05251 -0.03067 -0.03162 74 Ni -0.01468 0.02184 0.00284 75 H 0.01484 0.00091 -0.00216 76 O -0.00893 -0.00492 0.02032 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196521 0.002168 20.166869 ( 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 0.021270 -0.022240 23.313809 ( 0.0000, 0.0000, 0.0000) 9 O 3.189693 0.001438 22.706382 ( 0.0000, 0.0000, 0.0000) 10 O 1.232151 1.556215 21.407602 ( 0.0000, 0.0000, 0.0000) 11 O 5.149540 1.558194 21.418643 ( 0.0000, 0.0000, 0.0000) 12 O 0.003436 -0.004231 25.782135 ( 0.0000, 0.0000, 0.0000) 13 O 4.448625 1.513265 24.631316 ( 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 3.191203 3.106804 20.174501 ( 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 0.008807 3.103552 23.410946 ( 0.0000, 0.0000, 0.0000) 23 O 3.198292 3.106312 22.672326 ( 0.0000, 0.0000, 0.0000) 24 O 1.231903 4.655095 21.407745 ( 0.0000, 0.0000, 0.0000) 25 O 5.149000 4.652305 21.419179 ( 0.0000, 0.0000, 0.0000) 26 O -0.026174 3.097739 25.904696 ( 0.0000, 0.0000, 0.0000) 27 O 4.448514 4.690607 24.632796 ( 0.0000, 0.0000, 0.0000) 28 O 1.971685 4.673930 24.662351 ( 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 3.196405 6.211228 20.167076 ( 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 0.019868 6.229174 23.314544 ( 0.0000, 0.0000, 0.0000) 38 O 3.188009 6.209449 22.706389 ( 0.0000, 0.0000, 0.0000) 39 O 1.252474 7.768666 21.385595 ( 0.0000, 0.0000, 0.0000) 40 O 5.125438 7.767874 21.393844 ( 0.0000, 0.0000, 0.0000) 41 O 0.003044 6.207876 25.783688 ( 0.0000, 0.0000, 0.0000) 42 O 4.433756 7.764335 24.593863 ( 0.0000, 0.0000, 0.0000) 43 O 1.984151 7.763843 24.609105 ( 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 -0.008074 -0.011343 21.415470 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187528 1.534470 21.444113 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211400 -0.034547 24.873987 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006661 1.440176 24.638008 ( 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 -0.006428 3.105616 21.428044 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187028 4.677655 21.444156 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216787 3.101124 24.684937 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.007138 4.762828 24.639627 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008449 6.222252 21.416190 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.184983 7.768718 21.454900 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211860 6.235704 24.875727 ( 0.0000, 0.0000, 0.0000) 70 O 3.214231 6.224946 26.568250 ( 0.0000, 0.0000, 0.0000) 71 O 3.219698 3.094974 26.604136 ( 0.0000, 0.0000, 0.0000) 72 O 3.214795 -0.020110 26.566653 ( 0.0000, 0.0000, 0.0000) 73 O 1.970056 1.529078 24.659356 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.018665 7.764605 24.600846 ( 0.0000, 0.0000, 1.1000) 75 H 0.702220 3.097300 26.584486 ( 0.0000, 0.0000, 0.0000) 76 O 2.226976 3.091229 27.415411 ( 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 10:58:05 -3.57 +inf -540.682344 3 1 -0.0001 iter: 2 10:59:05 -2.44 -2.14 -554.728134 3 1 -0.0001 iter: 3 11:00:04 -2.60 -1.50 -539.889222 4 1 -0.0002 iter: 4 11:01:04 -3.63 -2.95 -539.865347 3 1 -0.0002 iter: 5 11:02:03 -4.20 -3.21 -539.863213 2 1 -0.0002 iter: 6 11:03:02 -4.51 -3.27 -539.861818 3 1 -0.0003 iter: 7 11:04:02 -5.01 -3.20 -539.857703 2 1 -0.0001 iter: 8 11:05:01 -5.36 -3.47 -539.857539 2 1 -0.0001 iter: 9 11:06:00 -5.26 -3.47 -539.855602 2 1 -0.0001 iter: 10 11:07:00 -5.74 -3.88 -539.855497 2 1 -0.0001 iter: 11 11:07:59 -5.73 -3.95 -539.855567 2 1 -0.0001 iter: 12 11:08:58 -5.86 -3.94 -539.855288 2 1 -0.0001 iter: 13 11:09:58 -6.33 -3.95 -539.855256 2 1 -0.0001 iter: 14 11:10:57 -6.88 -4.19 -539.855293 2 1 -0.0001 Converged after 14 iterations. Dipole moment: (-61.896208, -43.316930, -0.338330) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000073) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000007) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, 0.000001) 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, 0.000002) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000002) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000009) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 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, -0.000012) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, -0.000006) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000011) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, -0.000011) 55 Ru ( 0.000000, 0.000000, -0.000005) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000004) 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, -0.000021) 62 Ru ( 0.000000, 0.000000, -0.000025) 63 Ru ( 0.000000, 0.000000, -0.000012) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000005) 66 Ru ( 0.000000, 0.000000, 0.000003) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 Ru ( 0.000000, 0.000000, 0.000006) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, 0.000015) 72 O ( 0.000000, 0.000000, -0.000000) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, -0.000024) 75 H ( 0.000000, 0.000000, -0.000000) 76 O ( 0.000000, 0.000000, 0.000023) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +410.261924 Potential: -575.857866 External: +0.000000 XC: -398.864557 Entropy (-ST): -0.480189 Local: +24.845300 -------------------------- Free energy: -540.095388 Extrapolated: -539.855293 Dipole-layer corrected work functions: 5.706963, 6.733428 eV Spin contamination: 0.000129 electrons Fermi level: -6.22020 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28348 0.26000 -6.28348 0.26001 0 347 -6.26194 0.23246 -6.26194 0.23247 0 348 -6.21083 0.15110 -6.21084 0.15111 0 349 -6.17384 0.09451 -6.17385 0.09452 1 346 -6.29068 0.26790 -6.29068 0.26790 1 347 -6.26666 0.23898 -6.26666 0.23898 1 348 -6.24343 0.20470 -6.24344 0.20472 1 349 -6.20811 0.14662 -6.20811 0.14663 No gap Forces in eV/Ang: 0 O -0.01250 0.05462 -0.35044 1 O -0.00490 0.00926 0.51032 2 O -0.46956 -0.02068 -0.69290 3 O 0.46725 -0.01870 -0.68807 4 O -0.00023 -0.01410 0.05170 5 O -0.02280 0.07361 0.35832 6 O -0.00494 0.01914 -0.04547 7 O 0.00145 0.01113 -0.06335 8 O -0.02646 0.10982 0.00485 9 O 0.00984 -0.01202 0.02188 10 O 0.00762 0.00503 0.00605 11 O -0.01610 0.00403 0.00527 12 O -0.00966 0.06040 -0.00075 13 O -0.02397 -0.05696 0.02481 14 O 0.00465 -0.00204 -0.35601 15 O 0.02327 0.00080 0.48016 16 O -0.46950 0.02056 -0.69289 17 O 0.46717 0.01865 -0.68828 18 O -0.00999 -0.00526 0.02899 19 O -0.03959 -0.00925 0.20252 20 O -0.00528 -0.02225 -0.04558 21 O 0.00172 -0.01452 -0.06365 22 O -0.01452 -0.00123 0.02874 23 O 0.00062 -0.00928 0.08315 24 O 0.01215 -0.00896 0.00619 25 O -0.02397 -0.00715 0.00695 26 O -0.07048 -0.00367 0.11198 27 O -0.01887 0.01408 0.01325 28 O 0.06479 -0.00945 0.01234 29 O -0.01223 -0.05735 -0.35101 30 O -0.00477 -0.00805 0.51103 31 O -0.44722 0.00014 -0.70502 32 O 0.45266 0.00001 -0.69927 33 O -0.00127 -0.00699 0.04875 34 O -0.02350 -0.09283 0.36913 35 O 0.01651 -0.00163 -0.04244 36 O -0.02388 -0.00136 -0.03507 37 O -0.01606 -0.14075 0.03683 38 O 0.00327 -0.02054 0.02551 39 O -0.02038 -0.00509 0.01095 40 O 0.00357 -0.00813 0.02407 41 O -0.00424 -0.06836 -0.01298 42 O 0.12044 -0.02833 -0.02565 43 O -0.07144 -0.01686 -0.02506 44 O -0.00195 0.00050 1.35113 45 O 0.02644 0.00049 1.36202 46 O -0.00153 0.00039 1.35145 47 Ru 0.00250 0.02019 1.68655 48 Ru -0.02852 0.01312 -2.32227 49 Ru 0.02842 -0.03123 0.29401 50 Ru 0.02350 0.02565 -0.35798 51 Ru 0.00281 0.00623 -0.01081 52 Ru -0.00153 0.00322 -0.00605 53 Ru -0.00269 0.04521 0.01229 54 Ru -0.01014 -0.01907 -0.00416 55 Ru -0.00577 0.00002 1.74373 56 Ru -0.02890 -0.01362 -2.32235 57 Ru -0.03188 -0.00338 0.43497 58 Ru 0.02381 -0.01891 -0.35760 59 Ru 0.00289 0.00058 -0.00510 60 Ru -0.00021 0.00592 -0.00608 61 Ru 0.00249 0.00860 -0.01345 62 Ru -0.01079 0.05030 -0.01727 63 Ru 0.00252 -0.02053 1.68689 64 Ru 0.00665 -0.00028 -2.33792 65 Ru 0.02851 0.02312 0.29436 66 Ru 0.02320 0.00008 -0.44163 67 Ru 0.00433 0.00286 -0.02058 68 Ru 0.00476 0.00767 0.01189 69 Ru -0.00219 -0.01627 0.01481 70 O 0.01002 0.02774 -0.02592 71 O -0.05963 -0.01586 0.00662 72 O 0.01498 -0.11187 -0.02689 73 O 0.06025 -0.06438 -0.00873 74 Ni -0.01784 0.01714 0.00234 75 H 0.00878 -0.00138 0.01483 76 O 0.03189 -0.01824 -0.01954 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196505 0.001634 20.167814 ( 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 0.020403 -0.019386 23.313839 ( 0.0000, 0.0000, 0.0000) 9 O 3.190035 0.001057 22.706977 ( 0.0000, 0.0000, 0.0000) 10 O 1.232411 1.556392 21.407574 ( 0.0000, 0.0000, 0.0000) 11 O 5.148902 1.558379 21.418615 ( 0.0000, 0.0000, 0.0000) 12 O 0.003088 -0.003111 25.782475 ( 0.0000, 0.0000, 0.0000) 13 O 4.447420 1.511281 24.632286 ( 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 3.190892 3.106651 20.175372 ( 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 0.008139 3.103478 23.411416 ( 0.0000, 0.0000, 0.0000) 23 O 3.198251 3.106049 22.675118 ( 0.0000, 0.0000, 0.0000) 24 O 1.232306 4.654781 21.407716 ( 0.0000, 0.0000, 0.0000) 25 O 5.148108 4.652016 21.419196 ( 0.0000, 0.0000, 0.0000) 26 O -0.028787 3.097617 25.907971 ( 0.0000, 0.0000, 0.0000) 27 O 4.447519 4.691186 24.633330 ( 0.0000, 0.0000, 0.0000) 28 O 1.973642 4.673731 24.663077 ( 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 3.196354 6.211096 20.167977 ( 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 0.019323 6.225154 23.315565 ( 0.0000, 0.0000, 0.0000) 38 O 3.188096 6.208817 22.707244 ( 0.0000, 0.0000, 0.0000) 39 O 1.251790 7.768494 21.385820 ( 0.0000, 0.0000, 0.0000) 40 O 5.125513 7.767600 21.394540 ( 0.0000, 0.0000, 0.0000) 41 O 0.002884 6.206474 25.783703 ( 0.0000, 0.0000, 0.0000) 42 O 4.437764 7.763393 24.592808 ( 0.0000, 0.0000, 0.0000) 43 O 1.981843 7.763275 24.607975 ( 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 -0.008018 -0.011203 21.415195 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187468 1.534471 21.443944 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211291 -0.033433 24.874092 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005879 1.440109 24.637863 ( 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 -0.006425 3.105635 21.427628 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186993 4.677910 21.443996 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.217436 3.101287 24.684637 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.006396 4.763746 24.639124 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008333 6.222332 21.415649 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185095 7.768943 21.455272 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211687 6.235270 24.875998 ( 0.0000, 0.0000, 0.0000) 70 O 3.214518 6.225965 26.567603 ( 0.0000, 0.0000, 0.0000) 71 O 3.218215 3.094386 26.605020 ( 0.0000, 0.0000, 0.0000) 72 O 3.215378 -0.024102 26.566005 ( 0.0000, 0.0000, 0.0000) 73 O 1.971945 1.526794 24.659323 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.018340 7.765076 24.601028 ( 0.0000, 0.0000, 1.1000) 75 H 0.702058 3.097189 26.584637 ( 0.0000, 0.0000, 0.0000) 76 O 2.227552 3.090510 27.415247 ( 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 11:13:30 -3.52 +inf -540.025045 3 1 -0.0001 iter: 2 11:14:29 -3.01 -2.46 -543.302634 3 1 -0.0001 iter: 3 11:15:29 -3.15 -1.79 -539.865817 4 1 -0.0001 iter: 4 11:16:28 -4.10 -3.11 -539.859491 2 1 -0.0001 iter: 5 11:17:28 -4.64 -3.39 -539.857742 3 1 -0.0001 iter: 6 11:18:27 -5.11 -3.48 -539.857587 3 1 -0.0001 iter: 7 11:19:27 -5.70 -3.53 -539.856792 2 1 -0.0001 iter: 8 11:20:26 -5.68 -3.70 -539.856184 2 1 -0.0001 iter: 9 11:21:25 -5.76 -3.91 -539.856148 2 1 -0.0001 iter: 10 11:22:24 -5.92 -3.88 -539.855856 2 1 -0.0001 iter: 11 11:23:24 -6.59 -3.83 -539.855865 2 1 -0.0001 iter: 12 11:24:23 -6.33 -4.05 -539.855857 2 1 -0.0001 Converged after 12 iterations. Dipole moment: (-61.542492, -43.310729, -0.336996) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000049) 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, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000006) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 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, 0.000002) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 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, -0.000002) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000009) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 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, -0.000010) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000010) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, -0.000009) 55 Ru ( 0.000000, 0.000000, -0.000005) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000005) 60 Ru ( 0.000000, 0.000000, 0.000010) 61 Ru ( 0.000000, 0.000000, -0.000022) 62 Ru ( 0.000000, 0.000000, -0.000022) 63 Ru ( 0.000000, 0.000000, -0.000010) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, 0.000003) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, 0.000018) 72 O ( 0.000000, 0.000000, -0.000001) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, -0.000020) 75 H ( 0.000000, 0.000000, -0.000000) 76 O ( 0.000000, 0.000000, 0.000027) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +410.136495 Potential: -575.722847 External: +0.000000 XC: -398.881856 Entropy (-ST): -0.481112 Local: +24.852907 -------------------------- Free energy: -540.096413 Extrapolated: -539.855857 Dipole-layer corrected work functions: 5.705723, 6.728139 eV Spin contamination: 0.000127 electrons Fermi level: -6.21693 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28015 0.25993 -6.28015 0.25993 0 347 -6.25816 0.23174 -6.25816 0.23174 0 348 -6.20775 0.15141 -6.20776 0.15142 0 349 -6.17070 0.09467 -6.17070 0.09468 1 346 -6.28730 0.26779 -6.28730 0.26779 1 347 -6.26280 0.23817 -6.26280 0.23817 1 348 -6.24083 0.20575 -6.24084 0.20577 1 349 -6.20481 0.14657 -6.20482 0.14658 No gap Forces in eV/Ang: 0 O -0.01243 0.05452 -0.35182 1 O -0.00494 0.00839 0.50948 2 O -0.47238 -0.02069 -0.69050 3 O 0.47008 -0.01871 -0.68571 4 O -0.00026 -0.00814 0.05898 5 O -0.02285 0.07343 0.36842 6 O -0.00492 0.01965 -0.04372 7 O 0.00133 0.01129 -0.06154 8 O -0.01794 0.10738 -0.00709 9 O 0.00911 -0.02839 0.02245 10 O 0.00717 0.00176 0.00410 11 O -0.01810 0.00344 0.00401 12 O -0.00842 0.05953 0.00329 13 O -0.01687 -0.07432 0.02976 14 O 0.00506 -0.00105 -0.35670 15 O 0.02321 0.00064 0.47753 16 O -0.47236 0.02062 -0.69051 17 O 0.47008 0.01877 -0.68596 18 O -0.00911 -0.00907 0.02558 19 O -0.03938 -0.00909 0.19836 20 O -0.00518 -0.02282 -0.04411 21 O 0.00141 -0.01487 -0.06228 22 O -0.01062 -0.00739 0.03168 23 O -0.00142 -0.01306 0.12204 24 O 0.01228 -0.00787 0.00403 25 O -0.02742 -0.00962 0.00643 26 O -0.06143 -0.01970 0.09065 27 O -0.00649 0.01631 0.01360 28 O 0.07311 -0.00086 0.01087 29 O -0.01221 -0.05778 -0.35266 30 O -0.00470 -0.00742 0.50957 31 O -0.44949 0.00009 -0.70285 32 O 0.45482 -0.00004 -0.69709 33 O -0.00136 -0.02199 0.05350 34 O -0.02365 -0.09096 0.38473 35 O 0.01645 -0.00182 -0.04095 36 O -0.02377 -0.00155 -0.03338 37 O -0.01530 -0.15859 0.02509 38 O 0.00172 -0.01704 0.03025 39 O -0.02297 -0.00697 0.01632 40 O 0.00213 -0.01068 0.02521 41 O -0.00191 -0.06972 -0.00167 42 O 0.13951 -0.04600 -0.03494 43 O -0.09339 -0.02865 -0.02646 44 O -0.00218 0.00068 1.35713 45 O 0.02689 0.00072 1.36796 46 O -0.00171 0.00030 1.35761 47 Ru 0.00248 0.02040 1.69330 48 Ru -0.02883 0.01254 -2.32267 49 Ru 0.02833 -0.03134 0.29351 50 Ru 0.02336 0.02437 -0.36175 51 Ru -0.00576 0.01511 0.00532 52 Ru -0.00270 0.00476 0.02920 53 Ru 0.00580 -0.00700 -0.02241 54 Ru 0.00168 0.00167 0.02165 55 Ru -0.00575 0.00001 1.75111 56 Ru -0.02935 -0.01317 -2.32283 57 Ru -0.03301 -0.00410 0.43511 58 Ru 0.02378 -0.01871 -0.36085 59 Ru -0.00310 0.00008 0.00982 60 Ru -0.00245 -0.01041 0.03314 61 Ru -0.00420 -0.00746 0.01765 62 Ru 0.00327 -0.01742 0.03036 63 Ru 0.00246 -0.02068 1.69376 64 Ru 0.00697 0.00010 -2.33805 65 Ru 0.02828 0.02092 0.29461 66 Ru 0.02266 0.00141 -0.44603 67 Ru -0.00489 -0.02385 0.00505 68 Ru 0.00176 -0.00437 0.02165 69 Ru 0.01087 0.00477 -0.02664 70 O 0.00980 0.02965 0.00405 71 O -0.02571 -0.01872 0.01127 72 O 0.02122 -0.12108 -0.00007 73 O 0.07054 -0.09605 -0.00032 74 Ni -0.01329 0.00202 0.01406 75 H 0.00915 -0.00191 0.02166 76 O 0.02947 -0.01037 -0.00490 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196361 -0.003480 20.176120 ( 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 0.011960 0.007455 23.314620 ( 0.0000, 0.0000, 0.0000) 9 O 3.193283 -0.002043 22.712430 ( 0.0000, 0.0000, 0.0000) 10 O 1.234991 1.558172 21.407279 ( 0.0000, 0.0000, 0.0000) 11 O 5.142761 1.560149 21.418332 ( 0.0000, 0.0000, 0.0000) 12 O -0.000220 0.007539 25.785539 ( 0.0000, 0.0000, 0.0000) 13 O 4.435825 1.493168 24.641020 ( 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 3.187927 3.105333 20.183684 ( 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 0.001740 3.102894 23.415032 ( 0.0000, 0.0000, 0.0000) 23 O 3.197861 3.103656 22.701033 ( 0.0000, 0.0000, 0.0000) 24 O 1.236233 4.651732 21.407423 ( 0.0000, 0.0000, 0.0000) 25 O 5.139595 4.649355 21.419336 ( 0.0000, 0.0000, 0.0000) 26 O -0.053792 3.096863 25.938889 ( 0.0000, 0.0000, 0.0000) 27 O 4.437693 4.696635 24.638229 ( 0.0000, 0.0000, 0.0000) 28 O 1.991803 4.671936 24.669948 ( 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 3.195863 6.210164 20.175970 ( 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 0.014321 6.187883 23.325638 ( 0.0000, 0.0000, 0.0000) 38 O 3.188997 6.202841 22.715053 ( 0.0000, 0.0000, 0.0000) 39 O 1.245476 7.766966 21.387621 ( 0.0000, 0.0000, 0.0000) 40 O 5.126104 7.765131 21.400839 ( 0.0000, 0.0000, 0.0000) 41 O 0.001273 6.193253 25.783479 ( 0.0000, 0.0000, 0.0000) 42 O 4.475731 7.755217 24.583235 ( 0.0000, 0.0000, 0.0000) 43 O 1.960919 7.758362 24.597318 ( 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 -0.007275 -0.010082 21.412048 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186951 1.534471 21.441426 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210173 -0.021887 24.875919 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002100 1.439256 24.635636 ( 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 -0.006269 3.105857 21.423173 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186732 4.680749 21.441469 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223867 3.103248 24.681003 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001242 4.773827 24.632912 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.006996 6.223752 21.409710 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186227 7.771401 21.458484 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209779 6.231010 24.879542 ( 0.0000, 0.0000, 0.0000) 70 O 3.217213 6.235601 26.560987 ( 0.0000, 0.0000, 0.0000) 71 O 3.204299 3.088962 26.612540 ( 0.0000, 0.0000, 0.0000) 72 O 3.220662 -0.060908 26.559386 ( 0.0000, 0.0000, 0.0000) 73 O 1.989425 1.505943 24.658730 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.015129 7.769973 24.602393 ( 0.0000, 0.0000, 1.1000) 75 H 0.700703 3.096142 26.585928 ( 0.0000, 0.0000, 0.0000) 76 O 2.232278 3.083560 27.413882 ( 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 11:26:57 -1.60 +inf -541.999831 4 1 -0.0000 iter: 2 11:27:56 -1.83 -1.96 -566.226209 5 1 -0.0000 iter: 3 11:28:56 -2.04 -1.41 -541.606828 4 1 -0.0000 iter: 4 11:29:55 -3.00 -1.99 -539.964064 3 1 -0.0000 iter: 5 11:30:55 -3.71 -2.54 -539.911968 3 1 -0.0000 iter: 6 11:31:55 -3.47 -2.58 -539.925778 3 1 -0.0000 iter: 7 11:32:54 -3.95 -2.46 -539.799085 2 1 -0.0000 iter: 8 11:33:54 -4.07 -2.84 -539.787420 3 1 -0.0001 iter: 9 11:34:53 -3.96 -2.91 -539.774521 3 1 -0.0001 iter: 10 11:35:52 -3.83 -2.93 -539.809283 3 1 -0.0001 iter: 11 11:36:52 -4.01 -2.69 -539.765696 2 1 -0.0000 iter: 12 11:37:51 -4.26 -3.00 -539.761359 3 1 -0.0000 iter: 13 11:38:51 -4.43 -3.11 -539.759819 3 1 -0.0001 iter: 14 11:39:50 -5.02 -3.19 -539.763168 3 1 -0.0000 iter: 15 11:40:50 -4.60 -3.01 -539.759685 3 1 -0.0001 iter: 16 11:41:49 -4.49 -3.18 -539.760075 2 1 +0.0000 iter: 17 11:42:48 -4.56 -3.17 -539.756175 3 1 -0.0000 iter: 18 11:43:48 -4.50 -3.28 -539.755200 2 1 -0.0000 iter: 19 11:44:48 -4.85 -3.56 -539.754838 3 1 -0.0000 iter: 20 11:45:47 -5.62 -3.68 -539.754693 2 1 -0.0000 iter: 21 11:46:47 -6.14 -3.69 -539.755049 2 1 -0.0001 iter: 22 11:47:46 -6.29 -3.61 -539.754608 2 1 -0.0000 iter: 23 11:48:46 -6.14 -3.74 -539.754519 2 1 -0.0001 iter: 24 11:49:45 -6.33 -3.72 -539.754791 2 1 -0.0000 iter: 25 11:50:44 -6.25 -3.74 -539.754527 2 1 -0.0001 iter: 26 11:51:44 -6.38 -3.81 -539.754538 2 1 -0.0000 iter: 27 11:52:43 -6.52 -3.86 -539.754641 2 1 -0.0001 iter: 28 11:53:43 -6.60 -3.95 -539.754618 2 1 -0.0000 iter: 29 11:54:42 -6.48 -3.74 -539.754648 2 1 -0.0001 iter: 30 11:55:42 -6.59 -4.10 -539.754757 2 1 -0.0000 Converged after 30 iterations. Dipole moment: (-58.093072, -43.268620, -0.317107) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000022) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 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, -0.000002) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000010) 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, 0.000002) 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, -0.000003) 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, -0.000002) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000013) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000005) 48 Ru ( 0.000000, 0.000000, -0.000006) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000008) 52 Ru ( 0.000000, 0.000000, 0.000011) 53 Ru ( 0.000000, 0.000000, -0.000003) 54 Ru ( 0.000000, 0.000000, -0.000032) 55 Ru ( 0.000000, 0.000000, -0.000004) 56 Ru ( 0.000000, 0.000000, -0.000007) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000006) 60 Ru ( 0.000000, 0.000000, 0.000011) 61 Ru ( 0.000000, 0.000000, -0.000068) 62 Ru ( 0.000000, 0.000000, -0.000045) 63 Ru ( 0.000000, 0.000000, -0.000005) 64 Ru ( 0.000000, 0.000000, 0.000002) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000005) 68 Ru ( 0.000000, 0.000000, 0.000004) 69 Ru ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000003) 71 O ( 0.000000, 0.000000, 0.000061) 72 O ( 0.000000, 0.000000, -0.000004) 73 O ( 0.000000, 0.000000, -0.000002) 74 Ni ( 0.000000, 0.000000, 0.000008) 75 H ( 0.000000, 0.000000, -0.000000) 76 O ( 0.000000, 0.000000, 0.000084) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +412.427285 Potential: -577.454518 External: +0.000000 XC: -399.333658 Entropy (-ST): -0.487092 Local: +24.849680 -------------------------- Free energy: -539.998302 Extrapolated: -539.754757 Dipole-layer corrected work functions: 5.705688, 6.667764 eV Spin contamination: 0.000280 electrons Fermi level: -6.18673 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.25008 0.26008 -6.25008 0.26008 0 347 -6.22171 0.22270 -6.22171 0.22271 0 348 -6.17844 0.15290 -6.17845 0.15291 0 349 -6.14131 0.09578 -6.14132 0.09579 1 346 -6.25659 0.26725 -6.25658 0.26724 1 347 -6.22927 0.23359 -6.22927 0.23358 1 348 -6.21696 0.21558 -6.21696 0.21557 1 349 -6.17491 0.14706 -6.17491 0.14706 No gap Forces in eV/Ang: 0 O -0.01173 0.05937 -0.36184 1 O -0.00485 0.00210 0.52185 2 O -0.47272 -0.02111 -0.69317 3 O 0.47108 -0.01848 -0.68813 4 O -0.00458 0.06383 -0.05204 5 O -0.01853 0.07086 0.37894 6 O -0.01443 0.02304 -0.03095 7 O 0.01119 0.01127 -0.04926 8 O 0.03024 -0.22234 -0.28404 9 O -0.01706 -0.00809 -0.13911 10 O -0.04273 0.00020 -0.02508 11 O 0.09151 0.02231 -0.04489 12 O 0.03145 -0.06159 -0.01985 13 O 0.18359 0.25813 0.00935 14 O 0.00476 0.00495 -0.35613 15 O 0.02676 -0.00090 0.47917 16 O -0.47315 0.02152 -0.69323 17 O 0.47235 0.01936 -0.68859 18 O 0.04081 0.02799 -0.16514 19 O -0.03998 -0.00976 0.15440 20 O -0.01384 -0.02675 -0.03230 21 O 0.00919 -0.01667 -0.05255 22 O 0.01543 -0.00817 0.04506 23 O 0.02595 0.00111 -0.30852 24 O -0.06733 0.03439 -0.03551 25 O 0.14877 0.01222 -0.05023 26 O 0.03201 0.00117 -0.26301 27 O 0.19505 0.00902 0.01396 28 O -0.42736 0.08323 -0.05700 29 O -0.01222 -0.06624 -0.36360 30 O -0.00433 -0.00464 0.51684 31 O -0.44671 -0.00047 -0.70510 32 O 0.44998 -0.00044 -0.69943 33 O -0.00593 0.03026 -0.06650 34 O -0.01909 -0.07617 0.38150 35 O 0.01525 -0.00476 -0.02779 36 O -0.02234 -0.00426 -0.02041 37 O 0.04291 0.42843 -0.55866 38 O -0.03618 0.05338 -0.16501 39 O 0.09905 0.01575 0.04117 40 O 0.03032 0.01473 -0.00473 41 O 0.02743 0.13436 0.11590 42 O -0.67047 0.09065 0.05337 43 O 0.34772 0.06947 0.07517 44 O -0.00237 0.00387 1.34325 45 O 0.02881 0.00293 1.35612 46 O -0.00218 -0.00160 1.34568 47 Ru 0.00268 0.01982 1.69241 48 Ru -0.03115 0.00735 -2.31566 49 Ru 0.02834 -0.03493 0.31191 50 Ru 0.02064 0.01673 -0.37315 51 Ru -0.09090 0.11351 0.14745 52 Ru -0.01725 0.00010 0.31478 53 Ru 0.12112 -0.69611 -0.32378 54 Ru 0.12019 0.33108 0.24935 55 Ru -0.00548 -0.00017 1.75173 56 Ru -0.03271 -0.00905 -2.31568 57 Ru -0.04196 -0.00967 0.45542 58 Ru 0.02177 -0.02439 -0.37064 59 Ru -0.06032 -0.00258 0.10729 60 Ru -0.02964 -0.14737 0.34357 61 Ru -0.04093 -0.20146 0.28808 62 Ru 0.13856 -0.81717 0.41788 63 Ru 0.00242 -0.01939 1.69395 64 Ru 0.01095 0.00349 -2.33000 65 Ru 0.02822 0.00759 0.31666 66 Ru 0.01727 0.01047 -0.46992 67 Ru -0.09450 -0.29191 0.25267 68 Ru -0.03020 -0.12326 0.11397 69 Ru 0.14888 0.38234 -0.44702 70 O 0.00906 0.09185 0.43079 71 O 0.70722 -0.01041 -0.73452 72 O 0.03659 -0.07423 0.32387 73 O -0.30154 0.22376 0.02026 74 Ni 0.09041 -0.11148 0.07508 75 H -0.03583 -0.00165 0.05611 76 O -0.64955 0.01041 0.63177 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196456 0.000635 20.170596 ( 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 0.018583 -0.013084 23.313037 ( 0.0000, 0.0000, 0.0000) 9 O 3.190717 0.000077 22.708107 ( 0.0000, 0.0000, 0.0000) 10 O 1.232784 1.556675 21.407584 ( 0.0000, 0.0000, 0.0000) 11 O 5.147904 1.558724 21.418579 ( 0.0000, 0.0000, 0.0000) 12 O 0.002354 -0.000295 25.783198 ( 0.0000, 0.0000, 0.0000) 13 O 4.445494 1.507376 24.634803 ( 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 3.190255 3.106333 20.176731 ( 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 0.006715 3.103278 23.413441 ( 0.0000, 0.0000, 0.0000) 23 O 3.198204 3.105418 22.680199 ( 0.0000, 0.0000, 0.0000) 24 O 1.232931 4.654245 21.407699 ( 0.0000, 0.0000, 0.0000) 25 O 5.146682 4.651463 21.419249 ( 0.0000, 0.0000, 0.0000) 26 O -0.034704 3.097336 25.914916 ( 0.0000, 0.0000, 0.0000) 27 O 4.446132 4.692373 24.634837 ( 0.0000, 0.0000, 0.0000) 28 O 1.977234 4.673252 24.664435 ( 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 3.196212 6.210787 20.170535 ( 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 0.018198 6.216737 23.316320 ( 0.0000, 0.0000, 0.0000) 38 O 3.188142 6.207422 22.708809 ( 0.0000, 0.0000, 0.0000) 39 O 1.250430 7.768104 21.386589 ( 0.0000, 0.0000, 0.0000) 40 O 5.125851 7.766985 21.396201 ( 0.0000, 0.0000, 0.0000) 41 O 0.002605 6.203141 25.784084 ( 0.0000, 0.0000, 0.0000) 42 O 4.444561 7.761249 24.590450 ( 0.0000, 0.0000, 0.0000) 43 O 1.977225 7.762017 24.605663 ( 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 -0.008154 -0.010604 21.415131 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187317 1.534297 21.444505 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211208 -0.032676 24.873503 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004690 1.440251 24.638484 ( 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 -0.006537 3.105642 21.427283 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186869 4.678216 21.444625 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.219101 3.101087 24.684553 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.005328 4.764139 24.639377 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008364 6.221688 21.415295 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185274 7.769087 21.456630 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211590 6.235076 24.875379 ( 0.0000, 0.0000, 0.0000) 70 O 3.215240 6.228698 26.567176 ( 0.0000, 0.0000, 0.0000) 71 O 3.215958 3.092931 26.605791 ( 0.0000, 0.0000, 0.0000) 72 O 3.216890 -0.033829 26.565255 ( 0.0000, 0.0000, 0.0000) 73 O 1.975689 1.522237 24.659278 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017675 7.765798 24.601622 ( 0.0000, 0.0000, 1.1000) 75 H 0.701579 3.096938 26.585276 ( 0.0000, 0.0000, 0.0000) 76 O 2.228252 3.088973 27.416359 ( 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 11:58:15 -1.75 +inf -540.476037 4 1 -0.0000 iter: 2 11:59:14 -2.39 -2.21 -541.349350 4 1 +0.0000 iter: 3 12:00:14 -2.66 -2.05 -542.223268 3 1 +0.0002 iter: 4 12:01:13 -3.22 -1.88 -539.996650 3 1 -0.0000 iter: 5 12:02:12 -3.80 -2.50 -539.960706 3 1 -0.0001 iter: 6 12:03:12 -3.70 -2.57 -539.887660 3 1 -0.0000 iter: 7 12:04:11 -4.37 -2.88 -539.882230 3 1 -0.0000 iter: 8 12:05:11 -4.18 -2.95 -539.901416 3 1 +0.0000 iter: 9 12:06:10 -4.56 -2.73 -539.886158 2 1 +0.0000 iter: 10 12:07:10 -4.38 -2.84 -539.868558 3 1 +0.0000 iter: 11 12:08:09 -4.20 -3.05 -539.865883 3 1 +0.0001 iter: 12 12:09:09 -4.39 -3.05 -539.868724 3 1 +0.0001 iter: 13 12:10:08 -4.51 -2.94 -539.859717 2 1 +0.0001 iter: 14 12:11:08 -4.51 -3.22 -539.857598 3 1 +0.0001 iter: 15 12:12:07 -4.67 -3.31 -539.856853 3 1 +0.0001 iter: 16 12:13:07 -5.39 -3.26 -539.862536 2 1 +0.0001 iter: 17 12:14:06 -4.91 -3.09 -539.855233 3 1 +0.0001 iter: 18 12:15:06 -4.61 -3.46 -539.854868 3 1 +0.0002 iter: 19 12:16:05 -5.32 -3.37 -539.856490 3 1 +0.0002 iter: 20 12:17:04 -4.89 -3.33 -539.853840 3 1 +0.0002 iter: 21 12:18:04 -4.90 -3.72 -539.853746 2 1 +0.0002 iter: 22 12:19:03 -5.53 -3.75 -539.853934 2 1 +0.0002 iter: 23 12:20:02 -5.86 -3.75 -539.853708 2 1 +0.0003 iter: 24 12:21:02 -6.30 -3.76 -539.853742 2 1 +0.0003 iter: 25 12:22:01 -6.32 -3.85 -539.853859 2 1 +0.0004 iter: 26 12:23:00 -6.84 -3.79 -539.853639 2 1 +0.0004 iter: 27 12:24:00 -6.40 -3.76 -539.853731 2 1 +0.0006 iter: 28 12:24:59 -6.39 -3.91 -539.853807 2 1 +0.0006 iter: 29 12:25:59 -6.94 -3.88 -539.853596 2 1 +0.0008 iter: 30 12:26:58 -6.59 -3.93 -539.853742 2 1 +0.0008 iter: 31 12:27:58 -6.21 -4.01 -539.853719 2 1 +0.0010 Converged after 31 iterations. Dipole moment: (-60.784654, -43.160278, -0.335552) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000685) 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, 0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000017) 13 O ( 0.000000, 0.000000, -0.000002) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000008) 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, 0.000002) 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, -0.000003) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000006) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000007) 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, 0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, -0.000021) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000037) 45 O ( 0.000000, 0.000000, 0.000029) 46 O ( 0.000000, 0.000000, 0.000037) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, 0.000115) 49 Ru ( 0.000000, 0.000000, -0.000008) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000020) 52 Ru ( 0.000000, 0.000000, 0.000014) 53 Ru ( 0.000000, 0.000000, -0.000003) 54 Ru ( 0.000000, 0.000000, -0.000062) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, 0.000119) 57 Ru ( 0.000000, 0.000000, -0.000007) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000027) 60 Ru ( 0.000000, 0.000000, 0.000013) 61 Ru ( 0.000000, 0.000000, -0.000143) 62 Ru ( 0.000000, 0.000000, -0.000076) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, 0.000154) 65 Ru ( 0.000000, 0.000000, -0.000008) 66 Ru ( 0.000000, 0.000000, 0.000007) 67 Ru ( 0.000000, 0.000000, -0.000018) 68 Ru ( 0.000000, 0.000000, 0.000004) 69 Ru ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000007) 71 O ( 0.000000, 0.000000, 0.000122) 72 O ( 0.000000, 0.000000, -0.000007) 73 O ( 0.000000, 0.000000, -0.000005) 74 Ni ( 0.000000, 0.000000, 0.000068) 75 H ( 0.000000, 0.000000, -0.000000) 76 O ( 0.000000, 0.000000, 0.000174) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +410.049511 Potential: -575.609090 External: +0.000000 XC: -398.875699 Entropy (-ST): -0.481908 Local: +24.822513 -------------------------- Free energy: -540.094673 Extrapolated: -539.853719 Dipole-layer corrected work functions: 5.706249, 6.724286 eV Spin contamination: 0.000545 electrons Fermi level: -6.21527 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.27827 0.25968 -6.27820 0.25960 0 347 -6.25524 0.22996 -6.25520 0.22990 0 348 -6.20638 0.15189 -6.20638 0.15189 0 349 -6.16898 0.09459 -6.16897 0.09458 1 346 -6.28563 0.26777 -6.28555 0.26769 1 347 -6.26053 0.23734 -6.26047 0.23726 1 348 -6.24066 0.20811 -6.24061 0.20802 1 349 -6.20305 0.14640 -6.20302 0.14636 No gap Forces in eV/Ang: 0 O -0.01255 0.05599 -0.35513 1 O -0.00495 0.00694 0.51084 2 O -0.47078 -0.02080 -0.69211 3 O 0.46863 -0.01869 -0.68721 4 O -0.00288 0.01566 -0.01381 5 O -0.02216 0.07315 0.36808 6 O -0.00657 0.01940 -0.04234 7 O 0.00324 0.01023 -0.06012 8 O 0.00900 -0.05709 -0.04427 9 O -0.00401 -0.00993 -0.01064 10 O -0.00197 0.00197 -0.00119 11 O 0.01195 0.00571 -0.00273 12 O 0.00360 0.00959 0.00118 13 O 0.04521 0.05621 0.00715 14 O 0.00458 -0.00065 -0.35849 15 O 0.02375 0.00041 0.47851 16 O -0.47072 0.02083 -0.69210 17 O 0.46873 0.01892 -0.68749 18 O 0.00256 0.00408 -0.02118 19 O -0.03950 -0.00934 0.19070 20 O -0.00625 -0.02290 -0.04330 21 O 0.00248 -0.01438 -0.06182 22 O 0.00627 -0.00117 0.00616 23 O 0.00561 0.00673 -0.04520 24 O -0.00720 0.00144 -0.00276 25 O 0.02189 -0.00392 -0.00373 26 O -0.01608 -0.00316 -0.03419 27 O 0.04664 -0.00840 0.00588 28 O -0.07720 -0.00326 -0.00521 29 O -0.01246 -0.05975 -0.35601 30 O -0.00455 -0.00615 0.51057 31 O -0.44746 -0.00003 -0.70423 32 O 0.45234 -0.00017 -0.69839 33 O -0.00247 -0.00229 -0.01289 34 O -0.02276 -0.08953 0.37568 35 O 0.01548 -0.00235 -0.03943 36 O -0.02264 -0.00194 -0.03191 37 O -0.01164 0.04352 -0.08058 38 O -0.00925 0.01791 -0.01678 39 O 0.02164 0.00245 0.01882 40 O 0.00586 0.00019 0.01324 41 O 0.00621 -0.00788 0.01558 42 O -0.13918 0.00835 -0.00724 43 O 0.06850 0.01333 0.00788 44 O -0.00243 0.00072 1.35049 45 O 0.02747 0.00104 1.36199 46 O -0.00185 0.00066 1.35135 47 Ru 0.00250 0.02062 1.69337 48 Ru -0.02912 0.01215 -2.32248 49 Ru 0.02820 -0.03336 0.30191 50 Ru 0.02323 0.02358 -0.36562 51 Ru -0.01106 0.02622 0.00629 52 Ru -0.00553 0.00692 0.04343 53 Ru 0.02037 -0.08002 -0.01418 54 Ru 0.00131 0.04742 0.04074 55 Ru -0.00572 -0.00003 1.75124 56 Ru -0.02992 -0.01302 -2.32276 57 Ru -0.03454 -0.00561 0.43627 58 Ru 0.02381 -0.01954 -0.36581 59 Ru -0.00696 -0.00282 0.00838 60 Ru -0.00760 -0.02814 0.04708 61 Ru -0.01399 -0.02472 0.04006 62 Ru 0.00767 -0.08933 0.05746 63 Ru 0.00245 -0.02079 1.69407 64 Ru 0.00769 0.00053 -2.33717 65 Ru 0.02804 0.01845 0.30278 66 Ru 0.02236 0.00202 -0.45342 67 Ru -0.00925 -0.04615 0.01356 68 Ru -0.00267 -0.01351 0.01947 69 Ru 0.02490 0.03230 -0.00618 70 O -0.00071 0.01967 0.00480 71 O 0.09886 -0.00928 -0.12057 72 O 0.01363 -0.02486 0.01688 73 O -0.06409 0.04321 0.00276 74 Ni -0.00637 -0.02276 0.01900 75 H 0.00324 -0.00058 0.02568 76 O -0.07878 0.00024 0.08266 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196423 0.001433 20.169651 ( 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 0.019814 -0.016860 23.312541 ( 0.0000, 0.0000, 0.0000) 9 O 3.190259 0.000114 22.707616 ( 0.0000, 0.0000, 0.0000) 10 O 1.232501 1.556449 21.407654 ( 0.0000, 0.0000, 0.0000) 11 O 5.148695 1.558541 21.418661 ( 0.0000, 0.0000, 0.0000) 12 O 0.002781 -0.001267 25.783023 ( 0.0000, 0.0000, 0.0000) 13 O 4.447451 1.509884 24.634050 ( 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 3.190573 3.106463 20.175614 ( 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 0.007595 3.103283 23.413360 ( 0.0000, 0.0000, 0.0000) 23 O 3.198279 3.105767 22.677253 ( 0.0000, 0.0000, 0.0000) 24 O 1.232443 4.654600 21.407756 ( 0.0000, 0.0000, 0.0000) 25 O 5.147808 4.651679 21.419270 ( 0.0000, 0.0000, 0.0000) 26 O -0.032052 3.097219 25.910894 ( 0.0000, 0.0000, 0.0000) 27 O 4.447930 4.691500 24.634454 ( 0.0000, 0.0000, 0.0000) 28 O 1.974635 4.673235 24.663619 ( 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 3.196232 6.210673 20.169634 ( 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 0.018523 6.220918 23.314607 ( 0.0000, 0.0000, 0.0000) 38 O 3.187885 6.208334 22.708003 ( 0.0000, 0.0000, 0.0000) 39 O 1.251337 7.768263 21.386735 ( 0.0000, 0.0000, 0.0000) 40 O 5.125825 7.767219 21.395743 ( 0.0000, 0.0000, 0.0000) 41 O 0.002904 6.204245 25.784401 ( 0.0000, 0.0000, 0.0000) 42 O 4.438861 7.761984 24.591252 ( 0.0000, 0.0000, 0.0000) 43 O 1.980005 7.762534 24.606918 ( 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 -0.008332 -0.010431 21.415538 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187323 1.534349 21.445216 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211449 -0.034502 24.873316 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005663 1.440597 24.639273 ( 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 -0.006584 3.105552 21.428035 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186823 4.677588 21.445353 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218278 3.100666 24.685264 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.006346 4.762445 24.640790 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008592 6.221025 21.416065 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185127 7.768678 21.456509 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.212007 6.235483 24.875263 ( 0.0000, 0.0000, 0.0000) 70 O 3.214880 6.227790 26.567561 ( 0.0000, 0.0000, 0.0000) 71 O 3.218076 3.093392 26.604472 ( 0.0000, 0.0000, 0.0000) 72 O 3.216493 -0.029964 26.565981 ( 0.0000, 0.0000, 0.0000) 73 O 1.973180 1.524800 24.659489 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017752 7.764881 24.601668 ( 0.0000, 0.0000, 1.1000) 75 H 0.701873 3.097057 26.585614 ( 0.0000, 0.0000, 0.0000) 76 O 2.227772 3.089874 27.416830 ( 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 12:30:32 -3.24 +inf -540.140417 3 1 +0.0010 iter: 2 12:31:31 -2.88 -2.37 -544.566208 3 1 +0.0013 iter: 3 12:32:31 -3.15 -1.72 -539.909698 3 1 +0.0017 iter: 4 12:33:31 -3.81 -2.73 -539.869734 3 1 +0.0021 iter: 5 12:34:30 -4.18 -3.03 -539.860049 2 1 +0.0011 iter: 6 12:35:29 -4.56 -3.41 -539.858347 2 1 +0.0011 iter: 7 12:36:29 -5.58 -3.53 -539.859258 2 1 +0.0014 iter: 8 12:37:28 -5.54 -3.45 -539.857675 3 1 +0.0019 iter: 9 12:38:28 -5.68 -3.75 -539.857419 2 1 +0.0002 iter: 10 12:39:27 -6.07 -3.73 -539.858077 2 1 +0.0006 iter: 11 12:40:27 -5.66 -3.62 -539.857202 2 1 -0.0005 iter: 12 12:41:26 -5.78 -3.87 -539.857123 2 1 -0.0002 iter: 13 12:42:25 -6.09 -3.89 -539.857238 2 1 -0.0014 iter: 14 12:43:24 -6.17 -3.94 -539.857010 2 1 -0.0016 iter: 15 12:44:24 -5.86 -3.91 -539.856900 2 1 -0.0014 iter: 16 12:45:23 -5.90 -4.25 -539.856976 2 1 -0.0018 iter: 17 12:46:22 -6.84 -4.19 -539.856845 2 1 -0.0003 Converged after 17 iterations. Dipole moment: (-61.173302, -43.062957, -0.338707) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000319) 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, -0.000002) 3 O ( 0.000000, 0.000000, -0.000002) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000029) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000009) 16 O ( 0.000000, 0.000000, -0.000002) 17 O ( 0.000000, 0.000000, -0.000002) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 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, 0.000001) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000004) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000007) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000027) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000028) 45 O ( 0.000000, 0.000000, -0.000017) 46 O ( 0.000000, 0.000000, -0.000028) 47 Ru ( 0.000000, 0.000000, -0.000019) 48 Ru ( 0.000000, 0.000000, -0.000080) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, 0.000006) 52 Ru ( 0.000000, 0.000000, -0.000005) 53 Ru ( 0.000000, 0.000000, -0.000004) 54 Ru ( 0.000000, 0.000000, 0.000098) 55 Ru ( 0.000000, 0.000000, -0.000019) 56 Ru ( 0.000000, 0.000000, -0.000081) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000033) 60 Ru ( 0.000000, 0.000000, -0.000006) 61 Ru ( 0.000000, 0.000000, 0.000042) 62 Ru ( 0.000000, 0.000000, 0.000094) 63 Ru ( 0.000000, 0.000000, -0.000019) 64 Ru ( 0.000000, 0.000000, -0.000122) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, 0.000008) 68 Ru ( 0.000000, 0.000000, -0.000003) 69 Ru ( 0.000000, 0.000000, -0.000004) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, -0.000007) 72 O ( 0.000000, 0.000000, 0.000000) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, -0.000027) 75 H ( 0.000000, 0.000000, 0.000000) 76 O ( 0.000000, 0.000000, -0.000023) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.892332 Potential: -575.508289 External: +0.000000 XC: -398.827547 Entropy (-ST): -0.481227 Local: +24.827273 -------------------------- Free energy: -540.097459 Extrapolated: -539.856845 Dipole-layer corrected work functions: 5.703627, 6.731236 eV Spin contamination: 0.000407 electrons Fermi level: -6.21743 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28100 0.26032 -6.28105 0.26039 0 347 -6.25839 0.23135 -6.25841 0.23139 0 348 -6.20795 0.15091 -6.20794 0.15089 0 349 -6.17102 0.09443 -6.17102 0.09442 1 346 -6.28837 0.26838 -6.28841 0.26843 1 347 -6.26289 0.23761 -6.26291 0.23763 1 348 -6.24017 0.20393 -6.24013 0.20386 1 349 -6.20638 0.14832 -6.20640 0.14835 No gap Forces in eV/Ang: 0 O -0.01245 0.05596 -0.35124 1 O -0.00498 0.00814 0.51084 2 O -0.46893 -0.02066 -0.68916 3 O 0.46681 -0.01861 -0.68448 4 O -0.00051 0.01124 -0.01204 5 O -0.02246 0.07253 0.36456 6 O -0.00582 0.01859 -0.04323 7 O 0.00229 0.01016 -0.06090 8 O 0.00412 -0.04678 -0.00186 9 O -0.00032 0.02120 0.00010 10 O -0.00265 0.00118 0.00768 11 O 0.01042 -0.00081 0.01057 12 O -0.00502 0.01519 -0.00278 13 O 0.02640 0.04263 -0.01020 14 O 0.00456 -0.00178 -0.35614 15 O 0.02319 0.00059 0.48069 16 O -0.46890 0.02059 -0.68909 17 O 0.46688 0.01871 -0.68473 18 O 0.00167 0.00623 -0.01737 19 O -0.03831 -0.00957 0.19113 20 O -0.00596 -0.02211 -0.04330 21 O 0.00208 -0.01420 -0.06146 22 O 0.00241 0.00376 -0.02089 23 O 0.00767 0.00800 -0.04605 24 O -0.00639 0.00016 0.00609 25 O 0.01794 0.00222 0.00898 26 O 0.01268 0.00935 -0.01096 27 O 0.01638 -0.00294 -0.00832 28 O -0.04916 -0.00158 -0.01300 29 O -0.01228 -0.05917 -0.35193 30 O -0.00466 -0.00706 0.51095 31 O -0.44597 0.00004 -0.70129 32 O 0.45100 -0.00010 -0.69545 33 O 0.00039 0.00723 -0.01025 34 O -0.02277 -0.09125 0.36926 35 O 0.01625 -0.00220 -0.03838 36 O -0.02368 -0.00184 -0.03130 37 O -0.01267 0.06662 -0.03101 38 O -0.00040 -0.00057 -0.00987 39 O 0.01857 0.00326 0.00123 40 O 0.00337 0.00265 0.00117 41 O -0.00295 -0.00469 -0.00282 42 O -0.11968 0.01647 0.00196 43 O 0.04796 0.01463 0.01451 44 O -0.00229 0.00066 1.36403 45 O 0.02719 0.00087 1.37517 46 O -0.00170 0.00053 1.36467 47 Ru 0.00248 0.02078 1.69411 48 Ru -0.02923 0.01216 -2.30293 49 Ru 0.02840 -0.03235 0.31137 50 Ru 0.02376 0.02493 -0.36160 51 Ru -0.00018 -0.00246 -0.00392 52 Ru -0.00233 -0.00193 0.02228 53 Ru 0.00412 -0.02976 0.01650 54 Ru -0.00224 -0.00014 0.01730 55 Ru -0.00574 0.00003 1.75168 56 Ru -0.02992 -0.01291 -2.30332 57 Ru -0.03351 -0.00443 0.44678 58 Ru 0.02414 -0.01935 -0.36155 59 Ru -0.00164 -0.00060 0.00571 60 Ru -0.00338 -0.00568 0.02129 61 Ru 0.00727 -0.01482 0.02541 62 Ru -0.00008 -0.00834 0.01773 63 Ru 0.00246 -0.02108 1.69446 64 Ru 0.00727 0.00020 -2.31725 65 Ru 0.02837 0.02047 0.31216 66 Ru 0.02280 0.00081 -0.44442 67 Ru 0.00012 -0.00002 0.00039 68 Ru -0.00360 -0.00547 0.00384 69 Ru 0.00080 0.00176 0.01068 70 O 0.00082 -0.00681 -0.00490 71 O 0.07331 -0.00060 -0.07562 72 O 0.01362 -0.00075 -0.00593 73 O -0.05432 0.05453 -0.00848 74 Ni -0.00241 -0.00604 0.00480 75 H -0.00676 -0.00098 0.00379 76 O -0.06726 -0.00034 0.07689 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196428 0.004376 20.166655 ( 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 0.024294 -0.030308 23.312366 ( 0.0000, 0.0000, 0.0000) 9 O 3.188766 0.001196 22.706222 ( 0.0000, 0.0000, 0.0000) 10 O 1.231348 1.555379 21.408304 ( 0.0000, 0.0000, 0.0000) 11 O 5.151520 1.557487 21.419600 ( 0.0000, 0.0000, 0.0000) 12 O 0.003867 -0.004838 25.782101 ( 0.0000, 0.0000, 0.0000) 13 O 4.453944 1.517661 24.630570 ( 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 3.191749 3.106914 20.171522 ( 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 0.010770 3.103313 23.411712 ( 0.0000, 0.0000, 0.0000) 23 O 3.198561 3.107012 22.667250 ( 0.0000, 0.0000, 0.0000) 24 O 1.230617 4.655888 21.408344 ( 0.0000, 0.0000, 0.0000) 25 O 5.151719 4.652667 21.419994 ( 0.0000, 0.0000, 0.0000) 26 O -0.020883 3.096855 25.896525 ( 0.0000, 0.0000, 0.0000) 27 O 4.453500 4.688828 24.632331 ( 0.0000, 0.0000, 0.0000) 28 O 1.966694 4.673532 24.660191 ( 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 3.196440 6.210203 20.166726 ( 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 0.019565 6.236719 23.310188 ( 0.0000, 0.0000, 0.0000) 38 O 3.187334 6.210888 22.705418 ( 0.0000, 0.0000, 0.0000) 39 O 1.254535 7.768812 21.386556 ( 0.0000, 0.0000, 0.0000) 40 O 5.125509 7.768076 21.393456 ( 0.0000, 0.0000, 0.0000) 41 O 0.003552 6.208667 25.784855 ( 0.0000, 0.0000, 0.0000) 42 O 4.419223 7.764308 24.594141 ( 0.0000, 0.0000, 0.0000) 43 O 1.988354 7.764093 24.611833 ( 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 -0.008822 -0.010717 21.417073 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187365 1.534299 21.448428 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212022 -0.041041 24.872671 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009279 1.440468 24.641920 ( 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 -0.006812 3.105312 21.431011 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186671 4.675557 21.448604 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215737 3.098828 24.689012 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.010060 4.757297 24.645849 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.009340 6.219622 21.419154 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.184369 7.767066 21.455669 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.212982 6.236351 24.874032 ( 0.0000, 0.0000, 0.0000) 70 O 3.213680 6.223394 26.569593 ( 0.0000, 0.0000, 0.0000) 71 O 3.226616 3.095275 26.601225 ( 0.0000, 0.0000, 0.0000) 72 O 3.215483 -0.015557 26.568596 ( 0.0000, 0.0000, 0.0000) 73 O 1.964751 1.533614 24.659973 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.018501 7.761670 24.601881 ( 0.0000, 0.0000, 1.1000) 75 H 0.702332 3.097406 26.585962 ( 0.0000, 0.0000, 0.0000) 76 O 2.225943 3.093330 27.419283 ( 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 12:48:56 -2.06 +inf -550.215230 4 1 -0.0006 iter: 2 12:49:56 -1.18 -1.57 -693.742672 33 1 -0.0003 iter: 3 12:50:55 -1.50 -1.10 -544.042340 36 1 -0.0002 iter: 4 12:51:55 -1.86 -1.83 -540.020514 4 1 -0.0002 iter: 5 12:52:54 -2.24 -2.55 -540.106772 3 1 -0.0003 iter: 6 12:53:54 -2.86 -2.37 -539.968019 3 1 -0.0003 iter: 7 12:54:53 -3.35 -2.53 -539.887236 3 1 -0.0003 iter: 8 12:55:52 -3.49 -2.79 -539.876369 3 1 -0.0004 iter: 9 12:56:52 -3.77 -2.81 -539.847374 3 1 -0.0002 iter: 10 12:57:51 -4.07 -3.11 -539.846014 2 1 +0.0000 iter: 11 12:58:51 -4.12 -3.13 -539.843825 2 1 +0.0001 iter: 12 12:59:50 -4.37 -3.15 -539.858876 3 1 +0.0002 iter: 13 13:00:50 -4.42 -2.91 -539.841564 3 1 +0.0002 iter: 14 13:01:49 -4.44 -3.21 -539.839696 2 1 +0.0002 iter: 15 13:02:49 -4.73 -3.29 -539.839580 3 1 +0.0002 iter: 16 13:03:48 -4.80 -3.28 -539.845981 3 1 +0.0001 iter: 17 13:04:48 -5.04 -3.14 -539.837962 3 1 +0.0002 iter: 18 13:05:47 -5.04 -3.53 -539.837710 3 1 +0.0001 iter: 19 13:06:46 -5.07 -3.55 -539.837595 2 1 +0.0001 iter: 20 13:07:46 -5.37 -3.70 -539.837370 2 1 +0.0002 iter: 21 13:08:45 -5.57 -3.62 -539.837234 2 1 +0.0001 iter: 22 13:09:44 -5.95 -3.77 -539.837173 2 1 +0.0002 iter: 23 13:10:44 -5.86 -3.79 -539.837074 2 1 +0.0001 iter: 24 13:11:43 -5.96 -3.85 -539.837092 2 1 +0.0002 iter: 25 13:12:43 -5.93 -3.65 -539.837283 2 1 -0.0000 iter: 26 13:13:42 -6.26 -3.79 -539.837075 2 1 +0.0001 iter: 27 13:14:42 -6.57 -3.90 -539.837187 2 1 -0.0001 iter: 28 13:15:41 -6.12 -3.86 -539.837085 2 1 -0.0001 iter: 29 13:16:41 -6.14 -4.03 -539.837113 2 1 -0.0001 Converged after 29 iterations. Dipole moment: (-62.635967, -42.750150, -0.345298) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000103) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 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, 0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000001) 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, 0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000005) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000005) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000013) 49 Ru ( 0.000000, 0.000000, 0.000007) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, 0.000006) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000006) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, -0.000014) 57 Ru ( 0.000000, 0.000000, 0.000006) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000022) 60 Ru ( 0.000000, 0.000000, 0.000003) 61 Ru ( 0.000000, 0.000000, 0.000011) 62 Ru ( 0.000000, 0.000000, 0.000004) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000035) 65 Ru ( 0.000000, 0.000000, 0.000007) 66 Ru ( 0.000000, 0.000000, -0.000002) 67 Ru ( 0.000000, 0.000000, 0.000007) 68 Ru ( 0.000000, 0.000000, -0.000008) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, -0.000007) 72 O ( 0.000000, 0.000000, -0.000000) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, -0.000014) 75 H ( 0.000000, 0.000000, 0.000000) 76 O ( 0.000000, 0.000000, -0.000010) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.018713 Potential: -574.802311 External: +0.000000 XC: -398.656194 Entropy (-ST): -0.478394 Local: +24.841876 -------------------------- Free energy: -540.076310 Extrapolated: -539.837113 Dipole-layer corrected work functions: 5.707215, 6.754820 eV Spin contamination: 0.000092 electrons Fermi level: -6.23102 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.29385 0.25948 -6.29385 0.25949 0 347 -6.27381 0.23394 -6.27382 0.23395 0 348 -6.22215 0.15193 -6.22215 0.15193 0 349 -6.18477 0.09465 -6.18477 0.09465 1 346 -6.30201 0.26844 -6.30202 0.26845 1 347 -6.27954 0.24174 -6.27955 0.24175 1 348 -6.25182 0.20085 -6.25183 0.20087 1 349 -6.21802 0.14512 -6.21802 0.14513 No gap Forces in eV/Ang: 0 O -0.01280 0.05280 -0.34637 1 O -0.00480 0.01042 0.50725 2 O -0.47147 -0.02049 -0.69336 3 O 0.46908 -0.01873 -0.68863 4 O 0.00355 -0.04574 0.07952 5 O -0.02569 0.07545 0.37016 6 O -0.00155 0.01674 -0.05212 7 O -0.00236 0.00974 -0.06991 8 O -0.06347 0.23314 0.14960 9 O 0.01661 -0.00673 0.08334 10 O 0.02143 0.00614 0.01765 11 O -0.06803 -0.00358 0.02057 12 O -0.02234 0.03716 0.04381 13 O -0.12490 -0.14409 0.02190 14 O 0.00487 -0.00353 -0.35566 15 O 0.02102 0.00159 0.48053 16 O -0.47123 0.02019 -0.69309 17 O 0.46863 0.01845 -0.68871 18 O -0.00632 -0.01862 0.10249 19 O -0.03989 -0.01022 0.22706 20 O -0.00206 -0.02011 -0.05189 21 O -0.00145 -0.01292 -0.06925 22 O -0.01950 -0.00345 0.00510 23 O -0.00302 -0.02776 0.20109 24 O 0.04128 -0.03132 0.02163 25 O -0.09832 -0.01754 0.02397 26 O -0.03343 -0.00062 0.34833 27 O -0.12291 -0.00693 0.03431 28 O 0.21482 -0.04142 0.02468 29 O -0.01234 -0.05557 -0.34677 30 O -0.00474 -0.00789 0.50881 31 O -0.45023 0.00035 -0.70573 32 O 0.45613 0.00015 -0.69993 33 O 0.00210 -0.02436 0.07722 34 O -0.02532 -0.09992 0.39060 35 O 0.01455 -0.00084 -0.04609 36 O -0.02227 -0.00080 -0.03885 37 O -0.00153 -0.31466 0.27404 38 O 0.01832 -0.04254 0.08613 39 O -0.07399 -0.01980 -0.00988 40 O -0.01240 -0.01422 0.01717 41 O -0.01996 -0.10506 -0.00339 42 O 0.49422 -0.05656 -0.03293 43 O -0.18721 -0.03479 -0.04803 44 O -0.00241 -0.00134 1.34589 45 O 0.02622 -0.00012 1.35616 46 O -0.00171 0.00199 1.34573 47 Ru 0.00236 0.02063 1.70287 48 Ru -0.02737 0.01534 -2.33213 49 Ru 0.02811 -0.02755 0.29986 50 Ru 0.02525 0.02819 -0.36226 51 Ru 0.04267 -0.05622 -0.07542 52 Ru 0.00534 0.01333 -0.14962 53 Ru -0.07688 0.30503 0.13731 54 Ru -0.05434 -0.14054 -0.15557 55 Ru -0.00604 0.00000 1.75903 56 Ru -0.02748 -0.01574 -2.33237 57 Ru -0.02854 -0.00263 0.42661 58 Ru 0.02505 -0.01697 -0.36264 59 Ru 0.02936 0.00017 -0.05562 60 Ru 0.01161 0.06160 -0.16746 61 Ru 0.00915 0.08536 -0.12774 62 Ru -0.06950 0.31625 -0.22987 63 Ru 0.00245 -0.02118 1.70284 64 Ru 0.00544 -0.00139 -2.34627 65 Ru 0.02822 0.02318 0.29776 66 Ru 0.02553 -0.00146 -0.44342 67 Ru 0.04133 0.13208 -0.13426 68 Ru 0.02190 0.05358 -0.04340 69 Ru -0.08211 -0.18123 0.13686 70 O 0.01149 0.00063 -0.13887 71 O -0.35409 0.00656 0.35782 72 O 0.00610 -0.03122 -0.16529 73 O 0.21915 -0.13847 -0.02716 74 Ni -0.04395 0.05876 -0.02634 75 H -0.01530 -0.00534 -0.04009 76 O 0.36302 -0.02118 -0.32106 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196427 0.001885 20.168941 ( 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 0.020416 -0.019189 23.312668 ( 0.0000, 0.0000, 0.0000) 9 O 3.190083 0.000449 22.707363 ( 0.0000, 0.0000, 0.0000) 10 O 1.232316 1.556335 21.407791 ( 0.0000, 0.0000, 0.0000) 11 O 5.149061 1.558425 21.418855 ( 0.0000, 0.0000, 0.0000) 12 O 0.002882 -0.001878 25.782974 ( 0.0000, 0.0000, 0.0000) 13 O 4.448324 1.511167 24.633522 ( 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 3.190763 3.106561 20.175127 ( 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 0.008061 3.103270 23.412724 ( 0.0000, 0.0000, 0.0000) 23 O 3.198324 3.105981 22.675829 ( 0.0000, 0.0000, 0.0000) 24 O 1.232154 4.654694 21.407860 ( 0.0000, 0.0000, 0.0000) 25 O 5.148359 4.651743 21.419405 ( 0.0000, 0.0000, 0.0000) 26 O -0.030317 3.097209 25.908877 ( 0.0000, 0.0000, 0.0000) 27 O 4.448583 4.691115 24.634200 ( 0.0000, 0.0000, 0.0000) 28 O 1.973228 4.673200 24.663289 ( 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 3.196272 6.210637 20.168984 ( 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 0.018552 6.223459 23.314010 ( 0.0000, 0.0000, 0.0000) 38 O 3.187810 6.208623 22.707536 ( 0.0000, 0.0000, 0.0000) 39 O 1.251848 7.768333 21.386611 ( 0.0000, 0.0000, 0.0000) 40 O 5.125771 7.767324 21.395338 ( 0.0000, 0.0000, 0.0000) 41 O 0.002940 6.204891 25.784539 ( 0.0000, 0.0000, 0.0000) 42 O 4.435679 7.762370 24.591522 ( 0.0000, 0.0000, 0.0000) 43 O 1.981546 7.762838 24.607616 ( 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 -0.008333 -0.010674 21.415524 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187291 1.534440 21.445565 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211441 -0.035219 24.873649 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006139 1.440386 24.639315 ( 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 -0.006579 3.105486 21.428355 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186755 4.677215 21.445675 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.217684 3.100362 24.685996 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.006839 4.761994 24.641147 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008628 6.221107 21.416232 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.184983 7.768453 21.456124 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.212030 6.235253 24.875459 ( 0.0000, 0.0000, 0.0000) 70 O 3.214717 6.227249 26.567604 ( 0.0000, 0.0000, 0.0000) 71 O 3.219252 3.093610 26.604262 ( 0.0000, 0.0000, 0.0000) 72 O 3.216561 -0.028327 26.566044 ( 0.0000, 0.0000, 0.0000) 73 O 1.971704 1.526314 24.659643 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017872 7.764356 24.601707 ( 0.0000, 0.0000, 1.1000) 75 H 0.701618 3.097052 26.585439 ( 0.0000, 0.0000, 0.0000) 76 O 2.227787 3.090320 27.417075 ( 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 13:19:15 -2.28 +inf -543.577172 3 1 -0.0001 iter: 2 13:20:15 -1.78 -1.85 -583.380217 35 1 -0.0000 iter: 3 13:21:14 -1.97 -1.36 -540.374332 34 1 -0.0001 iter: 4 13:22:14 -3.02 -2.25 -539.940191 4 1 -0.0001 iter: 5 13:23:13 -3.60 -2.68 -539.899743 3 1 -0.0001 iter: 6 13:24:12 -3.86 -2.86 -539.873559 3 1 -0.0001 iter: 7 13:25:12 -4.21 -3.03 -539.866706 3 1 -0.0002 iter: 8 13:26:11 -4.68 -3.17 -539.865925 3 1 -0.0001 iter: 9 13:27:10 -4.53 -3.19 -539.862860 3 1 -0.0000 iter: 10 13:28:10 -4.52 -3.15 -539.859464 2 1 +0.0000 iter: 11 13:29:09 -4.64 -3.34 -539.859215 2 1 -0.0000 iter: 12 13:30:09 -4.78 -3.28 -539.858021 2 1 +0.0000 iter: 13 13:31:08 -5.38 -3.49 -539.857831 2 1 -0.0000 iter: 14 13:32:08 -5.38 -3.50 -539.858362 2 1 -0.0000 iter: 15 13:33:07 -5.41 -3.49 -539.857870 2 1 -0.0000 iter: 16 13:34:07 -5.29 -3.60 -539.858830 3 1 -0.0000 iter: 17 13:35:06 -5.05 -3.48 -539.857724 2 1 -0.0001 iter: 18 13:36:06 -5.27 -3.76 -539.857912 2 1 -0.0000 iter: 19 13:37:05 -5.40 -3.70 -539.857363 2 1 -0.0001 iter: 20 13:38:04 -6.18 -3.96 -539.857314 2 1 -0.0000 iter: 21 13:39:04 -6.17 -3.94 -539.857047 2 1 -0.0001 iter: 22 13:40:03 -6.78 -3.96 -539.856979 2 1 +0.0000 iter: 23 13:41:02 -6.66 -4.06 -539.856868 2 1 -0.0000 Converged after 23 iterations. Dipole moment: (-61.379501, -42.965351, -0.339284) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000022) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000006) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000005) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000004) 47 Ru ( 0.000000, 0.000000, 0.000005) 48 Ru ( 0.000000, 0.000000, -0.000003) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, 0.000007) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000024) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000005) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000017) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000017) 62 Ru ( 0.000000, 0.000000, 0.000023) 63 Ru ( 0.000000, 0.000000, 0.000005) 64 Ru ( 0.000000, 0.000000, -0.000028) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, -0.000002) 67 Ru ( 0.000000, 0.000000, 0.000008) 68 Ru ( 0.000000, 0.000000, -0.000007) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, -0.000013) 72 O ( 0.000000, 0.000000, 0.000001) 73 O ( 0.000000, 0.000000, 0.000001) 74 Ni ( 0.000000, 0.000000, -0.000021) 75 H ( 0.000000, 0.000000, 0.000000) 76 O ( 0.000000, 0.000000, -0.000018) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.727555 Potential: -575.378237 External: +0.000000 XC: -398.818544 Entropy (-ST): -0.481030 Local: +24.852874 -------------------------- Free energy: -540.097383 Extrapolated: -539.856868 Dipole-layer corrected work functions: 5.703206, 6.732566 eV Spin contamination: 0.000139 electrons Fermi level: -6.21789 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28137 0.26023 -6.28138 0.26024 0 347 -6.25932 0.23202 -6.25932 0.23202 0 348 -6.20861 0.15125 -6.20861 0.15124 0 349 -6.17147 0.09443 -6.17147 0.09443 1 346 -6.28872 0.26827 -6.28872 0.26828 1 347 -6.26380 0.23823 -6.26380 0.23824 1 348 -6.24022 0.20329 -6.24022 0.20329 1 349 -6.20652 0.14780 -6.20652 0.14780 No gap Forces in eV/Ang: 0 O -0.01263 0.05568 -0.35107 1 O -0.00485 0.00820 0.50700 2 O -0.47212 -0.02069 -0.68772 3 O 0.46994 -0.01869 -0.68281 4 O -0.00240 -0.00243 0.01519 5 O -0.02387 0.07579 0.36519 6 O -0.00647 0.01882 -0.04078 7 O 0.00273 0.01026 -0.05856 8 O 0.00060 0.00607 0.00860 9 O -0.00019 -0.01010 0.01110 10 O 0.00095 0.00113 0.00595 11 O -0.00359 0.00123 0.00506 12 O 0.00184 0.01238 0.00766 13 O 0.00644 0.01060 0.01568 14 O 0.00482 -0.00193 -0.35558 15 O 0.02290 0.00060 0.47664 16 O -0.47201 0.02064 -0.68764 17 O 0.46988 0.01878 -0.68305 18 O -0.00397 -0.00040 0.01377 19 O -0.03973 -0.00948 0.19311 20 O -0.00616 -0.02278 -0.04176 21 O 0.00217 -0.01474 -0.05991 22 O 0.00025 0.00156 0.02535 23 O 0.00491 -0.00447 0.01006 24 O 0.00044 -0.00628 0.00762 25 O -0.00322 -0.00425 0.00746 26 O 0.00520 0.00547 0.01744 27 O -0.00018 -0.01975 0.01033 28 O -0.00890 -0.02421 0.00874 29 O -0.01247 -0.05870 -0.35089 30 O -0.00453 -0.00724 0.50723 31 O -0.44912 0.00007 -0.70015 32 O 0.45435 -0.00011 -0.69424 33 O -0.00231 0.00237 0.01640 34 O -0.02402 -0.09623 0.37126 35 O 0.01474 -0.00249 -0.03724 36 O -0.02222 -0.00213 -0.03012 37 O 0.00177 0.00494 0.00774 38 O -0.00174 0.00458 0.00972 39 O -0.00541 -0.00241 0.01566 40 O 0.00543 -0.00381 0.01645 41 O 0.00405 -0.01084 0.00079 42 O -0.01657 0.00244 -0.01248 43 O 0.02122 -0.00167 -0.00890 44 O -0.00258 0.00026 1.36550 45 O 0.02737 0.00068 1.37806 46 O -0.00203 0.00082 1.36622 47 Ru 0.00243 0.02075 1.70068 48 Ru -0.02916 0.01286 -2.30613 49 Ru 0.02825 -0.02925 0.31681 50 Ru 0.02351 0.02521 -0.36107 51 Ru 0.00412 -0.00626 0.00847 52 Ru -0.00650 0.01033 0.01623 53 Ru -0.00020 -0.10960 -0.01051 54 Ru 0.02100 0.05773 0.03966 55 Ru -0.00580 0.00000 1.75815 56 Ru -0.02985 -0.01345 -2.30639 57 Ru -0.03254 -0.00424 0.45393 58 Ru 0.02387 -0.01763 -0.36059 59 Ru -0.00201 0.00379 0.00927 60 Ru -0.00759 -0.02163 0.01893 61 Ru 0.01424 -0.01715 0.05731 62 Ru 0.02168 -0.06850 0.04148 63 Ru 0.00242 -0.02107 1.70095 64 Ru 0.00719 0.00005 -2.32047 65 Ru 0.02831 0.02158 0.31588 66 Ru 0.02293 -0.00012 -0.44855 67 Ru 0.00185 -0.00007 0.02317 68 Ru -0.01264 -0.01032 0.03348 69 Ru -0.00717 0.07616 -0.00905 70 O 0.00474 0.01986 0.00606 71 O 0.03500 -0.01149 -0.03500 72 O 0.01697 -0.06293 0.00272 73 O -0.01732 0.01915 0.00764 74 Ni 0.00420 0.00362 -0.01284 75 H 0.00398 -0.00254 0.00765 76 O -0.05837 -0.00726 0.06006 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HNi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196405 0.001858 20.169159 ( 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 0.020429 -0.019232 23.312904 ( 0.0000, 0.0000, 0.0000) 9 O 3.190077 0.000409 22.707386 ( 0.0000, 0.0000, 0.0000) 10 O 1.232241 1.556362 21.407912 ( 0.0000, 0.0000, 0.0000) 11 O 5.149100 1.558442 21.418952 ( 0.0000, 0.0000, 0.0000) 12 O 0.002906 -0.001765 25.783009 ( 0.0000, 0.0000, 0.0000) 13 O 4.448341 1.511394 24.633774 ( 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 3.190713 3.106575 20.175383 ( 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 0.008095 3.103312 23.413062 ( 0.0000, 0.0000, 0.0000) 23 O 3.198362 3.105950 22.675528 ( 0.0000, 0.0000, 0.0000) 24 O 1.232066 4.654594 21.407998 ( 0.0000, 0.0000, 0.0000) 25 O 5.148413 4.651677 21.419515 ( 0.0000, 0.0000, 0.0000) 26 O -0.030094 3.097367 25.909100 ( 0.0000, 0.0000, 0.0000) 27 O 4.448470 4.690806 24.634428 ( 0.0000, 0.0000, 0.0000) 28 O 1.973069 4.672738 24.663529 ( 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 3.196252 6.210724 20.169239 ( 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 0.018555 6.223692 23.314244 ( 0.0000, 0.0000, 0.0000) 38 O 3.187786 6.208660 22.707502 ( 0.0000, 0.0000, 0.0000) 39 O 1.251722 7.768299 21.386754 ( 0.0000, 0.0000, 0.0000) 40 O 5.125918 7.767275 21.395494 ( 0.0000, 0.0000, 0.0000) 41 O 0.002975 6.204730 25.784466 ( 0.0000, 0.0000, 0.0000) 42 O 4.435123 7.762454 24.591358 ( 0.0000, 0.0000, 0.0000) 43 O 1.982062 7.762859 24.607549 ( 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 -0.008211 -0.010883 21.415489 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187191 1.534626 21.445517 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211328 -0.036380 24.873785 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006478 1.441015 24.639520 ( 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 -0.006542 3.105521 21.428404 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186643 4.676954 21.445635 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.217695 3.100211 24.686638 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.007164 4.761473 24.641299 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008541 6.221344 21.416347 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.184810 7.768369 21.456366 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.211806 6.236080 24.875626 ( 0.0000, 0.0000, 0.0000) 70 O 3.214787 6.227576 26.567375 ( 0.0000, 0.0000, 0.0000) 71 O 3.219093 3.093434 26.604280 ( 0.0000, 0.0000, 0.0000) 72 O 3.216804 -0.029415 26.565779 ( 0.0000, 0.0000, 0.0000) 73 O 1.971405 1.526834 24.659823 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017941 7.764421 24.601473 ( 0.0000, 0.0000, 1.1000) 75 H 0.701528 3.096996 26.585419 ( 0.0000, 0.0000, 0.0000) 76 O 2.227534 3.090195 27.417527 ( 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 13:43:37 -3.12 +inf -543.638345 3 1 -0.0001 iter: 2 13:44:36 -1.62 -1.77 -604.872822 35 1 -0.0001 iter: 3 13:45:36 -2.02 -1.28 -541.438647 36 1 -0.0000 iter: 4 13:46:35 -2.56 -2.05 -540.030114 4 1 -0.0000 iter: 5 13:47:36 -2.79 -2.53 -539.934213 3 1 +0.0000 iter: 6 13:48:35 -3.73 -2.67 -539.871397 2 1 +0.0000 iter: 7 13:49:34 -4.11 -3.12 -539.861482 2 1 +0.0000 iter: 8 13:50:34 -4.46 -3.39 -539.859054 3 1 -0.0000 iter: 9 13:51:33 -4.91 -3.58 -539.860145 3 1 +0.0000 iter: 10 13:52:33 -5.60 -3.46 -539.859240 2 1 +0.0000 iter: 11 13:53:32 -5.89 -3.49 -539.858326 2 1 -0.0000 iter: 12 13:54:31 -5.76 -3.68 -539.857826 2 1 -0.0000 iter: 13 13:55:31 -5.88 -3.81 -539.857712 2 1 -0.0000 iter: 14 13:56:30 -6.43 -3.72 -539.857783 2 1 -0.0000 iter: 15 13:57:30 -6.29 -3.85 -539.857508 2 1 -0.0000 iter: 16 13:58:30 -6.16 -3.90 -539.857436 2 1 +0.0000 iter: 17 13:59:29 -6.54 -3.77 -539.857696 2 1 -0.0000 iter: 18 14:00:29 -6.66 -3.90 -539.857432 2 1 +0.0000 iter: 19 14:01:29 -6.26 -4.01 -539.857222 3 1 -0.0001 Converged after 19 iterations. Dipole moment: (-61.441338, -42.777099, -0.337417) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000066) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000011) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 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, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000011) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000009) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000010) 47 Ru ( 0.000000, 0.000000, 0.000006) 48 Ru ( 0.000000, 0.000000, -0.000006) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, 0.000010) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000041) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000010) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000016) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000026) 62 Ru ( 0.000000, 0.000000, 0.000040) 63 Ru ( 0.000000, 0.000000, 0.000007) 64 Ru ( 0.000000, 0.000000, -0.000063) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, -0.000002) 67 Ru ( 0.000000, 0.000000, 0.000010) 68 Ru ( 0.000000, 0.000000, -0.000007) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, -0.000021) 72 O ( 0.000000, 0.000000, 0.000001) 73 O ( 0.000000, 0.000000, 0.000001) 74 Ni ( 0.000000, 0.000000, -0.000038) 75 H ( 0.000000, 0.000000, 0.000000) 76 O ( 0.000000, 0.000000, -0.000031) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +410.844318 Potential: -576.416769 External: +0.000000 XC: -398.881171 Entropy (-ST): -0.480321 Local: +24.836560 -------------------------- Free energy: -540.097382 Extrapolated: -539.857222 Dipole-layer corrected work functions: 5.707470, 6.731165 eV Spin contamination: 0.000217 electrons Fermi level: -6.21932 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.28262 0.26002 -6.28263 0.26003 0 347 -6.26059 0.23180 -6.26059 0.23180 0 348 -6.21007 0.15130 -6.21006 0.15129 0 349 -6.17258 0.09399 -6.17258 0.09399 1 346 -6.29017 0.26830 -6.29018 0.26831 1 347 -6.26567 0.23883 -6.26568 0.23884 1 348 -6.24255 0.20470 -6.24254 0.20470 1 349 -6.20796 0.14783 -6.20797 0.14783 No gap Forces in eV/Ang: 0 O -0.01225 0.05602 -0.36948 1 O -0.00511 0.00853 0.50853 2 O -0.47335 -0.02053 -0.68769 3 O 0.47128 -0.01854 -0.68303 4 O -0.00094 -0.00292 0.01316 5 O -0.02265 0.07232 0.36452 6 O -0.00568 0.01827 -0.04620 7 O 0.00211 0.01004 -0.06433 8 O -0.00762 0.02561 0.02439 9 O 0.00213 0.00557 0.01058 10 O 0.00519 0.00292 0.00534 11 O -0.00736 0.00137 0.00668 12 O -0.00527 0.01346 -0.01157 13 O -0.01260 -0.01005 -0.00481 14 O 0.00408 -0.00187 -0.37403 15 O 0.02337 0.00078 0.47963 16 O -0.47328 0.02041 -0.68758 17 O 0.47126 0.01857 -0.68324 18 O -0.00379 -0.00089 0.01056 19 O -0.03846 -0.00963 0.19865 20 O -0.00585 -0.02168 -0.04623 21 O 0.00207 -0.01386 -0.06469 22 O -0.00608 0.00128 -0.00387 23 O 0.00381 -0.00409 0.01701 24 O 0.00728 -0.00889 0.00568 25 O -0.01032 -0.00573 0.00755 26 O -0.00981 0.00184 0.03774 27 O -0.01669 -0.00607 -0.00750 28 O 0.01321 -0.00930 -0.00550 29 O -0.01203 -0.05913 -0.37003 30 O -0.00482 -0.00721 0.50901 31 O -0.45072 0.00010 -0.69942 32 O 0.45587 -0.00005 -0.69366 33 O -0.00101 -0.00245 0.01367 34 O -0.02284 -0.09171 0.37264 35 O 0.01504 -0.00201 -0.04157 36 O -0.02257 -0.00171 -0.03454 37 O -0.00671 -0.02065 0.02954 38 O 0.00075 -0.00997 0.00652 39 O -0.00925 -0.00296 -0.00080 40 O 0.00707 -0.00401 0.00703 41 O -0.00242 -0.02141 -0.01718 42 O 0.03103 0.00163 -0.02386 43 O -0.01437 -0.00445 -0.01540 44 O -0.00205 0.00056 1.37375 45 O 0.02653 0.00070 1.38425 46 O -0.00143 0.00046 1.37426 47 Ru 0.00241 0.02036 1.66657 48 Ru -0.02887 0.01256 -2.31330 49 Ru 0.02874 -0.03125 0.30903 50 Ru 0.02365 0.02454 -0.36565 51 Ru -0.00348 0.00491 -0.00872 52 Ru 0.00234 -0.00812 0.00228 53 Ru 0.00037 0.04445 -0.01176 54 Ru -0.01532 -0.01643 -0.01502 55 Ru -0.00573 0.00002 1.72416 56 Ru -0.02953 -0.01326 -2.31363 57 Ru -0.03324 -0.00409 0.44268 58 Ru 0.02403 -0.01771 -0.36535 59 Ru -0.00294 -0.00155 -0.00071 60 Ru 0.00264 0.01076 -0.00024 61 Ru -0.00094 0.00313 -0.03403 62 Ru -0.01586 0.02206 -0.01912 63 Ru 0.00240 -0.02068 1.66687 64 Ru 0.00716 -0.00005 -2.32769 65 Ru 0.02872 0.02102 0.30933 66 Ru 0.02300 0.00041 -0.45047 67 Ru -0.00281 -0.00362 -0.01645 68 Ru 0.00868 0.00372 -0.00685 69 Ru 0.00026 -0.04426 -0.01175 70 O 0.00344 0.00395 0.01425 71 O -0.01925 -0.00495 -0.01302 72 O 0.01641 -0.04237 0.01046 73 O 0.00605 -0.00290 -0.01102 74 Ni -0.01306 0.00501 -0.00528 75 H 0.00872 -0.00140 0.01719 76 O -0.02331 -0.00751 0.00918 Writing to Ni-A-OH3-OO4-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 6.368 6.367 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 507.545 507.545 1.3% || Hamiltonian: 20.145 0.011 0.0% | Atomic: 2.164 0.017 0.0% | XC Correction: 2.147 2.147 0.0% | Calculate atomic Hamiltonians: 0.241 0.241 0.0% | Communicate: 7.487 7.487 0.0% | Hartree integrate/restrict: 0.170 0.170 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.946 1.779 0.0% | Communicate bwd 0: 0.395 0.395 0.0% | Communicate bwd 1: 0.385 0.385 0.0% | Communicate fwd 0: 0.327 0.327 0.0% | Communicate fwd 1: 0.412 0.412 0.0% | fft: 0.285 0.285 0.0% | fft2: 0.362 0.362 0.0% | XC 3D grid: 6.109 6.109 0.0% | vbar: 0.017 0.017 0.0% | LCAO initialization: 11.720 0.755 0.0% | LCAO eigensolver: 2.492 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.776 1.776 0.0% | Orbital Layouts: 0.706 0.706 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.006 0.006 0.0% | LCAO to grid: 7.182 7.182 0.0% | Set positions (LCAO WFS): 1.292 1.061 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.109 0.109 0.0% | mktci: 0.119 0.119 0.0% | Redistribute: 0.023 0.023 0.0% | SCF-cycle: 36733.918 1206.153 3.1% || Davidson: 34833.405 6572.515 16.8% |------| Apply hamiltonian: 873.750 873.750 2.2% || Subspace diag: 5041.083 0.249 0.0% | calc_h_matrix: 2025.932 1350.731 3.5% || Apply hamiltonian: 675.202 675.202 1.7% || diagonalize: 289.109 289.109 0.7% | rotate_psi: 2725.793 2725.793 7.0% |--| calc. matrices: 14663.566 9953.835 25.5% |---------| Apply hamiltonian: 4709.731 4709.731 12.0% |----| diagonalize: 2206.007 2206.007 5.6% |-| rotate_psi: 5476.483 5476.483 14.0% |-----| Density: 88.442 0.014 0.0% | Atomic density matrices: 11.792 11.792 0.0% | Mix: 5.193 5.193 0.0% | Multipole moments: 0.304 0.304 0.0% | Pseudo density: 71.140 71.123 0.2% | Symmetrize density: 0.018 0.018 0.0% | Hamiltonian: 440.031 0.226 0.0% | Atomic: 47.180 0.381 0.0% | XC Correction: 46.799 46.799 0.1% | Calculate atomic Hamiltonians: 5.276 5.276 0.0% | Communicate: 163.164 163.164 0.4% | Hartree integrate/restrict: 3.648 3.648 0.0% | Poisson: 87.604 40.371 0.1% | Communicate bwd 0: 8.709 8.709 0.0% | Communicate bwd 1: 8.368 8.368 0.0% | Communicate fwd 0: 7.071 7.071 0.0% | Communicate fwd 1: 8.968 8.968 0.0% | fft: 6.228 6.228 0.0% | fft2: 7.889 7.889 0.0% | XC 3D grid: 132.566 132.566 0.3% | vbar: 0.366 0.366 0.0% | Orthonormalize: 165.887 0.017 0.0% | calc_s_matrix: 27.111 27.111 0.1% | inverse-cholesky: 80.993 80.993 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 57.762 57.762 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1814.540 1814.540 4.6% |-| ------------------------------------------------------------------- Total: 39094.260 100.0% Memory usage: 737.54 MiB Date: Fri Oct 21 14:01:51 2022